Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-88002.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= 88004. 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 20-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=water) ---------------------------------------------------------------------- 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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01052 SCF Done: E(RwB97XD) = -1794.99617709 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08821 -24.85611 -24.84729 -19.27848 -14.55645 Alpha occ. eigenvalues -- -14.49445 -14.46478 -14.46205 -14.45676 -10.40396 Alpha occ. eigenvalues -- -10.40021 -10.38810 -10.37820 -10.37791 -10.35947 Alpha occ. eigenvalues -- -10.35628 -10.35543 -10.35251 -10.35079 -10.34139 Alpha occ. eigenvalues -- -10.33691 -10.33049 -10.33005 -10.32923 -10.32410 Alpha occ. eigenvalues -- -10.32167 -10.32143 -10.31964 -10.31754 -10.31417 Alpha occ. eigenvalues -- -10.29147 -8.10773 -6.05677 -6.05312 -6.05011 Alpha occ. eigenvalues -- -1.34190 -1.33839 -1.20260 -1.14506 -1.08292 Alpha occ. eigenvalues -- -1.02166 -1.01978 -0.98462 -0.98354 -0.95859 Alpha occ. eigenvalues -- -0.92918 -0.91028 -0.90151 -0.87420 -0.86800 Alpha occ. eigenvalues -- -0.86641 -0.84647 -0.82977 -0.77245 -0.75517 Alpha occ. eigenvalues -- -0.73718 -0.73600 -0.73427 -0.72349 -0.70373 Alpha occ. eigenvalues -- -0.69685 -0.68352 -0.66105 -0.65486 -0.64121 Alpha occ. eigenvalues -- -0.63549 -0.63131 -0.61347 -0.61026 -0.59109 Alpha occ. eigenvalues -- -0.58663 -0.57757 -0.56975 -0.56609 -0.56095 Alpha occ. eigenvalues -- -0.55619 -0.54802 -0.53967 -0.53716 -0.53094 Alpha occ. eigenvalues -- -0.52627 -0.52387 -0.52183 -0.51919 -0.51248 Alpha occ. eigenvalues -- -0.50262 -0.49431 -0.49015 -0.47952 -0.47625 Alpha occ. eigenvalues -- -0.46571 -0.46290 -0.45773 -0.45386 -0.45032 Alpha occ. eigenvalues -- -0.44870 -0.44567 -0.44320 -0.44081 -0.43217 Alpha occ. eigenvalues -- -0.42321 -0.41327 -0.38869 -0.38089 -0.37783 Alpha occ. eigenvalues -- -0.37606 -0.36367 -0.35830 -0.35393 -0.34931 Alpha occ. eigenvalues -- -0.34142 -0.32641 -0.30294 Alpha virt. eigenvalues -- -0.00102 0.03791 0.05162 0.05359 0.06265 Alpha virt. eigenvalues -- 0.06848 0.08464 0.10469 0.11047 0.11705 Alpha virt. eigenvalues -- 0.15680 0.16280 0.17441 0.18123 0.18204 Alpha virt. eigenvalues -- 0.19867 0.20262 0.20737 0.21207 0.22289 Alpha virt. eigenvalues -- 0.22342 0.22874 0.23028 0.23402 0.24310 Alpha virt. eigenvalues -- 0.24776 0.24969 0.25116 0.25894 0.26092 Alpha virt. eigenvalues -- 0.26579 0.27339 0.27881 0.28316 0.28823 Alpha virt. eigenvalues -- 0.29322 0.29735 0.29981 0.31162 0.32219 Alpha virt. eigenvalues -- 0.32886 0.33039 0.33597 0.34608 0.34952 Alpha virt. eigenvalues -- 0.36529 0.37550 0.37975 0.38022 0.39845 Alpha virt. eigenvalues -- 0.40479 0.41061 0.42183 0.43059 0.44508 Alpha virt. eigenvalues -- 0.45430 0.45816 0.46646 0.47805 0.48088 Alpha virt. eigenvalues -- 0.51141 0.51574 0.51915 0.53122 0.56145 Alpha virt. eigenvalues -- 0.56387 0.57658 0.57811 0.58611 0.59577 Alpha virt. eigenvalues -- 0.59688 0.59918 0.60362 0.60871 0.61900 Alpha virt. eigenvalues -- 0.62060 0.62599 0.62761 0.62939 0.64025 Alpha virt. eigenvalues -- 0.64356 0.65081 0.65418 0.66143 0.66220 Alpha virt. eigenvalues -- 0.66438 0.66710 0.67162 0.67469 0.67929 Alpha virt. eigenvalues -- 0.68817 0.69009 0.69791 0.69946 0.70930 Alpha virt. eigenvalues -- 0.71357 0.72730 0.73033 0.73079 0.73420 Alpha virt. eigenvalues -- 0.73944 0.74290 0.74445 0.74734 0.75850 Alpha virt. eigenvalues -- 0.76576 0.77869 0.78723 0.79668 0.80339 Alpha virt. eigenvalues -- 0.80588 0.81655 0.82504 0.82845 0.83936 Alpha virt. eigenvalues -- 0.84612 0.85320 0.86184 0.86543 0.86959 Alpha virt. eigenvalues -- 0.87165 0.87681 0.88044 0.88739 0.89179 Alpha virt. eigenvalues -- 0.89533 0.90446 0.90723 0.91195 0.91697 Alpha virt. eigenvalues -- 0.91935 0.92335 0.92426 0.93696 0.94255 Alpha virt. eigenvalues -- 0.94814 0.94939 0.95956 0.96255 0.96319 Alpha virt. eigenvalues -- 0.97094 0.97503 0.98110 0.98656 0.99400 Alpha virt. eigenvalues -- 1.00363 1.01305 1.01756 1.03031 1.03719 Alpha virt. eigenvalues -- 1.03814 1.04645 1.06130 1.06386 1.06981 Alpha virt. eigenvalues -- 1.07509 1.07963 1.08474 1.09966 1.10600 Alpha virt. eigenvalues -- 1.12029 1.12642 1.13126 1.15293 1.16725 Alpha virt. eigenvalues -- 1.17912 1.19462 1.20307 1.21358 1.21859 Alpha virt. eigenvalues -- 1.23202 1.23636 1.24759 1.24905 1.25910 Alpha virt. eigenvalues -- 1.26969 1.27663 1.29228 1.29875 1.30260 Alpha virt. eigenvalues -- 1.31114 1.31229 1.32161 1.33774 1.35132 Alpha virt. eigenvalues -- 1.35924 1.36918 1.37409 1.39061 1.39448 Alpha virt. eigenvalues -- 1.40203 1.40940 1.42749 1.43504 1.44197 Alpha virt. eigenvalues -- 1.44857 1.45206 1.45484 1.46081 1.46362 Alpha virt. eigenvalues -- 1.46622 1.47230 1.47736 1.48261 1.49552 Alpha virt. eigenvalues -- 1.51085 1.51349 1.51724 1.52745 1.53531 Alpha virt. eigenvalues -- 1.54216 1.55794 1.56555 1.57301 1.58413 Alpha virt. eigenvalues -- 1.59912 1.60033 1.60119 1.61491 1.62292 Alpha virt. eigenvalues -- 1.65219 1.67293 1.68758 1.70852 1.71345 Alpha virt. eigenvalues -- 1.72737 1.74034 1.75797 1.76874 1.78595 Alpha virt. eigenvalues -- 1.80377 1.81453 1.83191 1.83478 1.83708 Alpha virt. eigenvalues -- 1.84709 1.85306 1.85488 1.86766 1.87888 Alpha virt. eigenvalues -- 1.88509 1.88851 1.89307 1.89833 1.90215 Alpha virt. eigenvalues -- 1.90447 1.91503 1.93169 1.93913 1.94556 Alpha virt. eigenvalues -- 1.95534 1.96811 1.97257 1.98433 1.99782 Alpha virt. eigenvalues -- 2.00096 2.00737 2.01056 2.01429 2.01718 Alpha virt. eigenvalues -- 2.01950 2.02497 2.03595 2.04243 2.04924 Alpha virt. eigenvalues -- 2.05102 2.05978 2.06554 2.07036 2.08368 Alpha virt. eigenvalues -- 2.09206 2.09419 2.10382 2.12261 2.13617 Alpha virt. eigenvalues -- 2.13892 2.14550 2.14844 2.15089 2.16624 Alpha virt. eigenvalues -- 2.17366 2.18005 2.18878 2.19311 2.20278 Alpha virt. eigenvalues -- 2.20794 2.21390 2.23246 2.23786 2.24635 Alpha virt. eigenvalues -- 2.26401 2.27131 2.29317 2.30271 2.31106 Alpha virt. eigenvalues -- 2.32107 2.32951 2.33226 2.33947 2.34468 Alpha virt. eigenvalues -- 2.35610 2.35909 2.36394 2.37004 2.37769 Alpha virt. eigenvalues -- 2.38537 2.39345 2.39731 2.41226 2.41659 Alpha virt. eigenvalues -- 2.43578 2.43900 2.44136 2.45634 2.46284 Alpha virt. eigenvalues -- 2.47465 2.48415 2.48569 2.49448 2.49885 Alpha virt. eigenvalues -- 2.50788 2.52622 2.53749 2.54231 2.55047 Alpha virt. eigenvalues -- 2.56342 2.57305 2.57543 2.58328 2.58838 Alpha virt. eigenvalues -- 2.59186 2.60976 2.61934 2.62427 2.64138 Alpha virt. eigenvalues -- 2.64904 2.65661 2.66382 2.66562 2.67115 Alpha virt. eigenvalues -- 2.67434 2.67989 2.68542 2.69686 2.70127 Alpha virt. eigenvalues -- 2.70445 2.72613 2.73222 2.74529 2.74569 Alpha virt. eigenvalues -- 2.75629 2.77208 2.77714 2.78170 2.78503 Alpha virt. eigenvalues -- 2.80468 2.81686 2.83171 2.84200 2.84772 Alpha virt. eigenvalues -- 2.85587 2.86698 2.88058 2.88704 2.90572 Alpha virt. eigenvalues -- 2.91753 2.91856 2.92934 2.94883 2.97428 Alpha virt. eigenvalues -- 2.98369 3.00036 3.00209 3.02089 3.03474 Alpha virt. eigenvalues -- 3.05873 3.06549 3.10442 3.13470 3.13948 Alpha virt. eigenvalues -- 3.14486 3.15698 3.17805 3.19187 3.21507 Alpha virt. eigenvalues -- 3.22542 3.26582 3.27937 3.28119 3.28658 Alpha virt. eigenvalues -- 3.32867 3.34282 3.34869 3.39621 3.40811 Alpha virt. eigenvalues -- 3.44735 3.45050 3.47682 3.48971 3.54840 Alpha virt. eigenvalues -- 3.55763 3.56423 3.56962 3.58917 3.60920 Alpha virt. eigenvalues -- 3.62894 3.64914 3.66072 3.87453 3.89185 Alpha virt. eigenvalues -- 3.92922 4.04976 4.11849 4.14356 4.17290 Alpha virt. eigenvalues -- 4.17537 4.19032 4.22853 4.24137 4.24231 Alpha virt. eigenvalues -- 4.26340 4.27569 4.32109 4.36662 4.40747 Alpha virt. eigenvalues -- 4.45369 4.45737 4.50528 4.51410 4.52746 Alpha virt. eigenvalues -- 4.53106 4.57485 4.61414 4.69178 4.72671 Alpha virt. eigenvalues -- 4.72989 4.85298 4.95226 4.99832 5.41011 Alpha virt. eigenvalues -- 5.80895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340354 -0.000072 -0.000000 0.000011 0.000026 -0.084924 2 F -0.000072 9.110551 -0.000001 0.000014 -0.001053 -0.000000 3 F -0.000000 -0.000001 9.088403 0.000000 -0.000000 -0.000000 4 O 0.000011 0.000014 0.000000 8.223743 -0.004831 0.003418 5 N 0.000026 -0.001053 -0.000000 -0.004831 6.732412 0.000018 6 N -0.084924 -0.000000 -0.000000 0.003418 0.000018 6.861679 7 N -0.000002 -0.000005 -0.000000 -0.014245 0.268820 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077235 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002313 0.000859 0.000000 0.224972 -0.040798 -0.003004 11 C -0.058833 -0.005586 -0.000000 -0.062870 0.003541 -0.062529 12 C 0.002659 -0.001772 -0.000000 -0.043493 0.234851 -0.003854 13 C -0.000189 -0.058081 0.000025 -0.056359 -0.010931 0.000057 14 C 0.002872 0.000083 -0.000000 -0.002822 -0.000082 -0.005365 15 C 0.308906 -0.000025 0.000000 -0.003196 0.000346 0.459721 16 C -0.000058 0.270503 0.003215 0.002972 -0.000236 -0.000002 17 C 0.000004 0.002829 0.003107 -0.006235 0.000626 0.000003 18 C -0.081000 -0.000000 -0.000000 0.000321 -0.000004 0.440325 19 C -0.000001 -0.037315 -0.036308 -0.000048 -0.000023 0.000000 20 C -0.000000 -0.000030 -0.040005 0.000980 0.000006 0.000000 21 C -0.000002 0.000395 0.000000 -0.000175 0.393741 -0.000000 22 C 0.315449 0.000000 0.000000 -0.000012 -0.000001 -0.111193 23 C -0.000000 0.002526 0.286088 -0.000015 0.000020 0.000000 24 C 0.003285 0.000000 -0.000000 0.000023 -0.000000 -0.067515 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113036 -0.000000 26 C 0.000198 0.000000 0.000000 0.000000 0.000000 0.004390 27 C 0.000138 -0.000000 0.000000 -0.000119 0.000000 -0.006983 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001453 0.012126 0.000000 0.003026 -0.000006 0.003652 33 H -0.001696 0.000168 0.000000 -0.000399 -0.035527 0.002242 34 H 0.001529 0.010762 0.000000 0.003332 -0.032174 0.000185 35 H 0.000204 -0.000001 -0.000000 0.007355 -0.000002 0.007057 36 H -0.000152 0.000005 0.000000 -0.000396 -0.000001 0.000232 37 H 0.000912 -0.000000 0.000000 0.000202 0.000001 -0.000299 38 H 0.000010 0.000001 0.000000 0.292937 -0.007282 0.000012 39 H 0.000000 -0.000017 -0.000019 0.019827 0.000043 -0.000000 40 H 0.000000 -0.000611 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.000977 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001337 -0.000000 0.000000 -0.039812 -0.000000 43 H -0.027089 0.000000 -0.000000 -0.000000 0.000000 0.003658 44 H 0.000000 -0.000000 0.000000 0.000003 0.004577 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000111 -0.000000 -0.000000 0.000523 -0.000000 0.016482 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 -0.000004 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002313 -0.058833 0.002659 2 F -0.000005 0.000012 0.000000 0.000859 -0.005586 -0.001772 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014245 -0.000011 -0.000000 0.224972 -0.062870 -0.043493 5 N 0.268820 -0.077235 0.000000 -0.040798 0.003541 0.234851 6 N 0.000002 0.000000 -0.000000 -0.003004 -0.062529 -0.003854 7 N 6.815498 -0.065743 -0.000000 -0.000780 0.000048 -0.054550 8 N -0.065743 6.741626 0.000000 -0.000126 0.000000 0.005235 9 N -0.000000 0.000000 6.695575 -0.000000 0.000000 0.000000 10 C -0.000780 -0.000126 -0.000000 4.914429 0.355594 0.340590 11 C 0.000048 0.000000 0.000000 0.355594 5.114943 -0.051587 12 C -0.054550 0.005235 0.000000 0.340590 -0.051587 5.028235 13 C -0.001037 -0.000661 -0.000000 0.285195 -0.066476 -0.068069 14 C -0.000001 -0.000000 -0.000000 -0.044129 0.353596 0.004915 15 C -0.000017 0.000000 0.000000 -0.040226 0.321107 -0.007594 16 C 0.000032 -0.000183 0.000000 -0.050238 0.000067 -0.004935 17 C 0.000772 -0.000132 -0.000000 -0.041237 -0.003331 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000129 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 0.000004 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 -0.000085 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458919 -0.000000 0.001690 -0.000009 -0.000001 0.000000 44 H -0.000000 0.490447 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001690 -0.000000 0.527223 -0.000116 -0.003634 0.000013 46 H -0.000009 -0.000000 -0.000116 0.518906 0.000012 -0.003736 47 H -0.000001 0.000000 -0.003634 0.000012 0.508292 -0.000118 48 H 0.000000 0.000000 0.000013 -0.003736 -0.000118 0.510648 Mulliken charges: 1 1 S 0.281117 2 F -0.307603 3 F -0.301963 4 O -0.588617 5 N -0.275994 6 N -0.458155 7 N -0.326697 8 N -0.512132 9 N -0.518882 10 C 0.244180 11 C -0.131343 12 C -0.107012 13 C -0.006502 14 C -0.359041 15 C 0.046514 16 C 0.337780 17 C -0.150317 18 C 0.245641 19 C -0.246354 20 C -0.194892 21 C 0.261751 22 C -0.382383 23 C 0.367913 24 C 0.068026 25 C 0.201336 26 C -0.160385 27 C -0.150090 28 C -0.122386 29 C -0.118046 30 C 0.044103 31 C 0.267871 32 H 0.150844 33 H 0.188659 34 H 0.177636 35 H 0.152265 36 H 0.134779 37 H 0.138990 38 H 0.347913 39 H 0.160147 40 H 0.182371 41 H 0.167238 42 H 0.203109 43 H 0.202524 44 H 0.176912 45 H 0.158225 46 H 0.163102 47 H 0.174734 48 H 0.173113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281117 2 F -0.307603 3 F -0.301963 4 O -0.240704 5 N -0.275994 6 N -0.458155 7 N -0.326697 8 N -0.512132 9 N -0.518882 10 C 0.244180 11 C 0.019500 12 C 0.259284 13 C -0.006502 14 C 0.066993 15 C 0.046514 16 C 0.337780 17 C 0.009830 18 C 0.245641 19 C -0.063983 20 C -0.027653 21 C 0.464860 22 C -0.179858 23 C 0.367913 24 C 0.068026 25 C 0.378247 26 C -0.002160 27 C 0.013012 28 C 0.052348 29 C 0.055067 30 C 0.044103 31 C 0.267871 Electronic spatial extent (au): = 17234.0169 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9054 Y= -3.4597 Z= 5.4107 Tot= 8.0813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.4870 YY= -189.7778 ZZ= -165.6504 XY= -5.4750 XZ= 26.4405 YZ= -6.3221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5153 YY= 12.1939 ZZ= 36.3214 XY= -5.4750 XZ= 26.4405 YZ= -6.3221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -590.1771 YYY= 10.4613 ZZZ= -38.1619 XYY= 10.8406 XXY= -158.2196 XXZ= 226.5230 XZZ= -30.5778 YZZ= 13.5290 YYZ= -34.4841 XYZ= 21.3244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25320.0903 YYYY= -2851.0421 ZZZZ= -1917.5048 XXXY= -740.0607 XXXZ= 1663.2411 YYYX= 372.2460 YYYZ= 88.5572 ZZZX= 52.1583 ZZZY= 174.2477 XXYY= -3857.3228 XXZZ= -3361.9370 YYZZ= -787.5378 XXYZ= 101.5150 YYXZ= 62.8223 ZZXY= -36.1779 N-N= 3.106675859423D+03 E-N=-1.041397865355D+04 KE= 1.781681939890D+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 0.001146123 0.000519056 -0.001401572 2 9 -0.000402652 0.000010188 -0.001827562 3 9 -0.002495243 -0.000235182 -0.000657807 4 8 0.001361248 0.001341037 -0.001888375 5 7 -0.002209042 0.000973763 0.000828914 6 7 0.000962343 0.000324996 -0.001915032 7 7 -0.000944701 0.001347647 0.000348003 8 7 -0.000424095 0.001319508 -0.001222220 9 7 0.001351928 0.000484165 -0.000655632 10 6 -0.001357208 -0.000821668 0.002193575 11 6 -0.000508442 0.000009480 0.000535201 12 6 0.000324708 -0.001294801 0.000848214 13 6 0.000288003 0.000161663 -0.000572744 14 6 -0.000240534 -0.000037616 0.000484699 15 6 -0.001871854 -0.000838039 0.002511642 16 6 0.000398983 -0.000382219 0.002177681 17 6 0.000631166 0.000005260 0.000240883 18 6 0.000242062 -0.000083180 0.000746128 19 6 -0.000805489 -0.000034483 -0.000045807 20 6 -0.001053841 0.000116317 -0.000885376 21 6 0.001987934 -0.004474645 0.002799083 22 6 -0.000027850 -0.000167618 0.000074924 23 6 0.003667924 0.000255513 0.001128424 24 6 -0.000605394 0.000005096 0.000226193 25 6 0.001237649 0.001445950 -0.003003392 26 6 0.000525059 -0.000610538 0.001228351 27 6 0.000435141 0.000078730 -0.000233445 28 6 0.001344911 -0.000136008 0.000769272 29 6 -0.000229604 0.000816632 -0.002194383 30 6 -0.000403856 -0.000143583 0.000213321 31 6 -0.002256973 -0.000720218 0.000905462 32 1 0.000431376 -0.000006128 -0.000523787 33 1 -0.000361348 0.000342840 0.000455487 34 1 0.000274004 0.000437663 -0.000267450 35 1 -0.000105439 -0.000479023 -0.000420555 36 1 0.000138432 -0.000074046 -0.000053187 37 1 -0.000151803 0.000119865 0.000006811 38 1 -0.000669620 -0.000189906 -0.000419495 39 1 -0.000619386 0.000163283 -0.000378769 40 1 0.000100133 -0.000032687 0.000265353 41 1 0.000313045 0.000041892 -0.000255107 42 1 0.000348789 -0.000046085 0.000095139 43 1 -0.000049567 -0.000167462 0.000326774 44 1 0.000091111 0.000110040 -0.000321748 45 1 0.000241967 0.000334572 -0.000305672 46 1 0.000828564 0.000489775 -0.000413344 47 1 -0.000411133 -0.000235283 0.000478312 48 1 -0.000467532 -0.000044513 -0.000025385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474645 RMS 0.001032748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003863334 RMS 0.000653411 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=-6.44732011D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07327586 RMS(Int)= 0.00149175 Iteration 2 RMS(Cart)= 0.00275994 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00102 0.00000 -0.00324 -0.00324 3.30072 R2 3.24638 -0.00093 0.00000 -0.00322 -0.00322 3.24316 R3 2.56060 -0.00185 0.00000 -0.00343 -0.00343 2.55717 R4 2.52750 0.00259 0.00000 0.00447 0.00447 2.53197 R5 2.65149 0.00258 0.00000 0.00570 0.00570 2.65719 R6 1.83721 -0.00004 0.00000 -0.00007 -0.00007 1.83714 R7 2.55584 0.00179 0.00000 0.00292 0.00292 2.55876 R8 2.73556 0.00062 0.00000 0.00160 0.00160 2.73717 R9 2.53819 -0.00232 0.00000 -0.00424 -0.00424 2.53395 R10 2.44617 0.00261 0.00000 0.00402 0.00402 2.45019 R11 2.60405 0.00159 0.00000 0.00340 0.00340 2.60745 R12 2.49908 -0.00086 0.00000 -0.00146 -0.00145 2.49762 R13 2.49408 0.00386 0.00000 0.00646 0.00646 2.50054 R14 2.55890 0.00152 0.00000 0.00312 0.00312 2.56201 R15 2.19080 0.00158 0.00000 0.00123 0.00123 2.19203 R16 2.94671 0.00072 0.00000 0.00266 0.00266 2.94938 R17 2.92662 0.00054 0.00000 0.00194 0.00194 2.92856 R18 2.90230 0.00014 0.00000 0.00047 0.00047 2.90278 R19 2.89486 0.00026 0.00000 0.00089 0.00089 2.89575 R20 2.84680 0.00082 0.00000 0.00258 0.00258 2.84938 R21 2.06837 -0.00062 0.00000 -0.00181 -0.00181 2.06655 R22 2.06351 -0.00024 0.00000 -0.00068 -0.00068 2.06283 R23 2.05867 -0.00048 0.00000 -0.00137 -0.00137 2.05730 R24 2.63214 0.00041 0.00000 0.00088 0.00088 2.63302 R25 2.63539 0.00063 0.00000 0.00139 0.00139 2.63677 R26 2.06037 0.00005 0.00000 0.00014 0.00014 2.06051 R27 2.06488 -0.00010 0.00000 -0.00028 -0.00028 2.06461 R28 2.06478 -0.00016 0.00000 -0.00045 -0.00045 2.06433 R29 2.61437 0.00011 0.00000 0.00020 0.00020 2.61457 R30 2.62676 0.00025 0.00000 0.00055 0.00055 2.62730 R31 2.04691 -0.00010 0.00000 -0.00029 -0.00029 2.04661 R32 2.58391 -0.00008 0.00000 -0.00030 -0.00030 2.58361 R33 2.78823 0.00040 0.00000 0.00114 0.00114 2.78936 R34 2.61980 0.00004 0.00000 0.00005 0.00005 2.61986 R35 2.04529 0.00014 0.00000 0.00038 0.00038 2.04567 R36 2.61784 0.00014 0.00000 0.00029 0.00029 2.61813 R37 2.04672 0.00014 0.00000 0.00039 0.00039 2.04712 R38 2.04190 -0.00004 0.00000 -0.00010 -0.00010 2.04180 R39 2.04029 0.00022 0.00000 0.00062 0.00062 2.04091 R40 2.64413 0.00108 0.00000 0.00236 0.00236 2.64649 R41 2.64447 0.00148 0.00000 0.00322 0.00322 2.64769 R42 2.04113 0.00030 0.00000 0.00084 0.00084 2.04198 R43 2.61823 -0.00026 0.00000 -0.00053 -0.00053 2.61771 R44 2.05019 -0.00041 0.00000 -0.00116 -0.00116 2.04903 R45 2.61914 -0.00045 0.00000 -0.00096 -0.00096 2.61818 R46 2.04829 -0.00046 0.00000 -0.00130 -0.00130 2.04699 R47 2.64374 0.00109 0.00000 0.00240 0.00240 2.64613 R48 2.04881 -0.00008 0.00000 -0.00024 -0.00024 2.04857 R49 2.64303 0.00070 0.00000 0.00153 0.00153 2.64456 R50 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R51 2.71402 -0.00095 0.00000 -0.00238 -0.00238 2.71165 A1 1.55845 0.00112 0.00000 0.00332 0.00333 1.56178 A2 1.87784 -0.00008 0.00000 -0.00047 -0.00047 1.87737 A3 2.09540 0.00004 0.00000 0.00076 0.00075 2.09615 A4 1.90896 0.00063 0.00000 0.00202 0.00201 1.91097 A5 2.27108 -0.00066 0.00000 -0.00207 -0.00208 2.26900 A6 1.95549 -0.00069 0.00000 -0.00134 -0.00133 1.95415 A7 1.78950 0.00157 0.00000 0.00529 0.00529 1.79479 A8 1.78867 0.00127 0.00000 0.00719 0.00719 1.79586 A9 1.87492 0.00062 0.00000 0.00594 0.00594 1.88086 A10 1.90145 -0.00002 0.00000 0.00083 0.00083 1.90227 A11 1.93076 -0.00051 0.00000 -0.00526 -0.00526 1.92550 A12 1.92493 -0.00026 0.00000 -0.00004 -0.00005 1.92488 A13 1.90748 -0.00017 0.00000 -0.00171 -0.00170 1.90578 A14 1.92378 0.00034 0.00000 0.00036 0.00035 1.92413 A15 1.94117 0.00021 0.00000 0.00386 0.00383 1.94499 A16 1.95599 0.00036 0.00000 0.00646 0.00643 1.96242 A17 1.85677 -0.00012 0.00000 -0.00283 -0.00281 1.85396 A18 1.92366 -0.00006 0.00000 0.00282 0.00278 1.92644 A19 1.90601 -0.00036 0.00000 -0.00843 -0.00842 1.89758 A20 1.87740 -0.00007 0.00000 -0.00281 -0.00280 1.87460 A21 1.93398 -0.00038 0.00000 -0.00154 -0.00154 1.93245 A22 1.89845 -0.00032 0.00000 -0.00419 -0.00419 1.89426 A23 1.88031 0.00011 0.00000 0.00019 0.00019 1.88050 A24 1.89405 0.00059 0.00000 0.00468 0.00467 1.89873 A25 1.94716 0.00024 0.00000 0.00276 0.00276 1.94991 A26 1.90931 -0.00027 0.00000 -0.00217 -0.00219 1.90712 A27 2.14859 -0.00049 0.00000 -0.00205 -0.00205 2.14655 A28 2.10376 0.00045 0.00000 0.00174 0.00174 2.10550 A29 2.03083 0.00004 0.00000 0.00030 0.00031 2.03114 A30 1.91742 0.00097 0.00000 0.00684 0.00684 1.92426 A31 1.92912 0.00003 0.00000 -0.00021 -0.00021 1.92891 A32 1.92044 -0.00025 0.00000 -0.00202 -0.00202 1.91842 A33 1.90273 -0.00042 0.00000 -0.00180 -0.00180 1.90092 A34 1.89941 -0.00027 0.00000 -0.00093 -0.00093 1.89848 A35 1.89425 -0.00007 0.00000 -0.00202 -0.00202 1.89223 A36 1.98608 -0.00056 0.00000 -0.00160 -0.00161 1.98447 A37 2.11604 -0.00019 0.00000 -0.00106 -0.00109 2.11495 A38 2.18106 0.00075 0.00000 0.00268 0.00265 2.18371 A39 2.08232 -0.00012 0.00000 -0.00050 -0.00051 2.08181 A40 2.04158 0.00014 0.00000 0.00055 0.00054 2.04212 A41 2.15927 -0.00001 0.00000 -0.00002 -0.00002 2.15925 A42 2.13214 0.00003 0.00000 0.00032 0.00032 2.13245 A43 2.05324 0.00071 0.00000 0.00439 0.00438 2.05762 A44 2.09778 -0.00074 0.00000 -0.00467 -0.00467 2.09310 A45 2.00225 0.00014 0.00000 0.00065 0.00064 2.00290 A46 2.06900 0.00137 0.00000 0.00547 0.00546 2.07446 A47 2.21183 -0.00151 0.00000 -0.00604 -0.00604 2.20579 A48 2.04817 -0.00030 0.00000 -0.00142 -0.00142 2.04675 A49 2.11288 -0.00011 0.00000 -0.00089 -0.00089 2.11199 A50 2.12214 0.00041 0.00000 0.00231 0.00231 2.12445 A51 2.06896 -0.00048 0.00000 -0.00207 -0.00207 2.06689 A52 2.12213 -0.00015 0.00000 -0.00137 -0.00137 2.12076 A53 2.09210 0.00062 0.00000 0.00344 0.00344 2.09554 A54 1.93071 -0.00142 0.00000 -0.00585 -0.00586 1.92485 A55 2.13981 0.00042 0.00000 0.00115 0.00115 2.14096 A56 2.21266 0.00099 0.00000 0.00470 0.00471 2.21737 A57 1.92247 0.00000 0.00000 -0.00102 -0.00103 1.92145 A58 2.11293 -0.00029 0.00000 -0.00130 -0.00129 2.11164 A59 2.24770 0.00029 0.00000 0.00230 0.00231 2.25001 A60 2.06983 -0.00022 0.00000 -0.00087 -0.00087 2.06896 A61 2.08636 -0.00050 0.00000 -0.00200 -0.00200 2.08435 A62 2.12700 0.00073 0.00000 0.00288 0.00288 2.12988 A63 2.12525 -0.00133 0.00000 -0.00536 -0.00536 2.11988 A64 2.08022 0.00129 0.00000 0.00512 0.00512 2.08533 A65 2.07772 0.00004 0.00000 0.00025 0.00024 2.07796 A66 2.00675 -0.00205 0.00000 -0.00852 -0.00852 1.99822 A67 2.12263 0.00084 0.00000 0.00313 0.00313 2.12576 A68 2.15379 0.00121 0.00000 0.00539 0.00539 2.15918 A69 2.10748 -0.00013 0.00000 -0.00045 -0.00045 2.10703 A70 2.09977 0.00034 0.00000 0.00195 0.00194 2.10172 A71 2.07583 -0.00021 0.00000 -0.00146 -0.00146 2.07437 A72 2.10492 0.00044 0.00000 0.00205 0.00205 2.10698 A73 2.07236 0.00073 0.00000 0.00486 0.00485 2.07721 A74 2.10590 -0.00116 0.00000 -0.00691 -0.00691 2.09899 A75 2.09066 -0.00053 0.00000 -0.00224 -0.00224 2.08843 A76 2.10245 -0.00042 0.00000 -0.00314 -0.00314 2.09930 A77 2.09006 0.00095 0.00000 0.00538 0.00538 2.09544 A78 2.09290 -0.00102 0.00000 -0.00454 -0.00454 2.08836 A79 2.10093 0.00003 0.00000 -0.00073 -0.00073 2.10020 A80 2.08936 0.00099 0.00000 0.00527 0.00527 2.09462 A81 2.09263 0.00121 0.00000 0.00495 0.00495 2.09758 A82 2.09353 -0.00035 0.00000 -0.00147 -0.00147 2.09206 A83 2.09702 -0.00085 0.00000 -0.00347 -0.00347 2.09355 A84 3.14024 0.00006 0.00000 0.00350 0.00350 3.14373 A85 3.14086 -0.00000 0.00000 -0.00025 -0.00025 3.14061 D1 0.00697 -0.00004 0.00000 -0.00064 -0.00064 0.00634 D2 -3.13308 -0.00019 0.00000 -0.01263 -0.01261 3.13749 D3 -0.00645 0.00008 0.00000 0.00370 0.00370 -0.00274 D4 3.12260 0.00006 0.00000 0.00270 0.00269 3.12529 D5 -2.81356 -0.00052 0.00000 -0.02938 -0.02939 -2.84295 D6 -0.72837 -0.00049 0.00000 -0.02558 -0.02557 -0.75395 D7 1.38894 -0.00040 0.00000 -0.02791 -0.02791 1.36103 D8 3.03445 -0.00008 0.00000 -0.00141 -0.00143 3.03302 D9 0.01316 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-0.00501 -3.13269 D28 -0.00823 0.00001 0.00000 -0.00024 -0.00023 -0.00846 D29 3.13958 0.00000 0.00000 0.00047 0.00047 3.14005 D30 -0.88913 -0.00021 0.00000 -0.05380 -0.05381 -0.94294 D31 1.27301 0.00014 0.00000 -0.04244 -0.04242 1.23058 D32 -2.96286 0.00018 0.00000 -0.04406 -0.04405 -3.00692 D33 -2.95924 -0.00041 0.00000 -0.05830 -0.05831 -3.01755 D34 -0.79711 -0.00006 0.00000 -0.04693 -0.04693 -0.84403 D35 1.25021 -0.00002 0.00000 -0.04855 -0.04856 1.20165 D36 1.20642 -0.00056 0.00000 -0.05761 -0.05762 1.14880 D37 -2.91463 -0.00021 0.00000 -0.04624 -0.04624 -2.96087 D38 -0.86731 -0.00017 0.00000 -0.04786 -0.04787 -0.91518 D39 1.24007 -0.00053 0.00000 -0.03596 -0.03596 1.20411 D40 -0.84327 -0.00028 0.00000 -0.03282 -0.03282 -0.87609 D41 -2.94806 -0.00048 0.00000 -0.03492 -0.03492 -2.98298 D42 -2.98929 0.00006 0.00000 -0.02827 -0.02828 -3.01757 D43 1.21055 0.00031 0.00000 -0.02514 -0.02513 1.18542 D44 -0.89424 0.00011 0.00000 -0.02723 -0.02723 -0.92148 D45 -0.88149 -0.00010 0.00000 -0.03020 -0.03020 -0.91169 D46 -2.96484 0.00015 0.00000 -0.02707 -0.02706 -2.99190 D47 1.21356 -0.00005 0.00000 -0.02916 -0.02916 1.18440 D48 -3.04800 -0.00013 0.00000 -0.07788 -0.07788 -3.12588 D49 0.09296 -0.00012 0.00000 -0.07745 -0.07745 0.01551 D50 1.17427 -0.00048 0.00000 -0.08096 -0.08096 1.09331 D51 -1.96796 -0.00047 0.00000 -0.08052 -0.08053 -2.04849 D52 -0.94395 -0.00026 0.00000 -0.08003 -0.08003 -1.02398 D53 2.19701 -0.00025 0.00000 -0.07959 -0.07959 2.11741 D54 1.11582 0.00029 0.00000 0.01025 0.01025 1.12608 D55 -0.98463 0.00018 0.00000 0.00820 0.00820 -0.97643 D56 -3.07650 0.00040 0.00000 0.01213 0.01213 -3.06436 D57 -1.06457 -0.00029 0.00000 -0.00294 -0.00294 -1.06751 D58 3.11816 -0.00040 0.00000 -0.00499 -0.00500 3.11317 D59 1.02630 -0.00018 0.00000 -0.00106 -0.00106 1.02524 D60 -3.12340 0.00005 0.00000 0.00389 0.00389 -3.11951 D61 1.05933 -0.00007 0.00000 0.00184 0.00183 1.06117 D62 -1.03253 0.00016 0.00000 0.00577 0.00577 -1.02676 D63 1.92321 -0.00003 0.00000 0.00789 0.00789 1.93110 D64 -1.21666 -0.00021 0.00000 -0.00550 -0.00551 -1.22217 D65 -2.18808 0.00046 0.00000 0.01969 0.01971 -2.16838 D66 0.95523 0.00029 0.00000 0.00630 0.00631 0.96153 D67 -0.11171 -0.00005 0.00000 0.00944 0.00945 -0.10226 D68 3.03160 -0.00022 0.00000 -0.00395 -0.00395 3.02765 D69 0.00127 -0.00015 0.00000 -0.00626 -0.00626 -0.00500 D70 3.13598 -0.00002 0.00000 -0.00099 -0.00099 3.13499 D71 -3.13971 -0.00015 0.00000 -0.00669 -0.00668 3.13679 D72 -0.00500 -0.00003 0.00000 -0.00141 -0.00141 -0.00641 D73 -3.13832 0.00003 0.00000 0.00128 0.00129 -3.13703 D74 0.01189 -0.00008 0.00000 -0.00371 -0.00372 0.00817 D75 0.00268 0.00004 0.00000 0.00169 0.00169 0.00437 D76 -3.13030 -0.00007 0.00000 -0.00330 -0.00331 -3.13362 D77 3.13809 0.00014 0.00000 0.00591 0.00591 -3.13919 D78 -0.00155 0.00010 0.00000 0.00440 0.00440 0.00285 D79 0.00323 0.00002 0.00000 0.00075 0.00075 0.00398 D80 -3.13641 -0.00002 0.00000 -0.00076 -0.00076 -3.13717 D81 0.00120 -0.00003 0.00000 -0.00134 -0.00134 -0.00014 D82 -3.14144 -0.00002 0.00000 -0.00090 -0.00089 3.14086 D83 3.13397 0.00009 0.00000 0.00382 0.00381 3.13778 D84 -0.00867 0.00010 0.00000 0.00427 0.00426 -0.00441 D85 0.00502 -0.00011 0.00000 -0.00608 -0.00608 -0.00106 D86 -3.12278 -0.00009 0.00000 -0.00494 -0.00493 -3.12772 D87 3.13044 -0.00000 0.00000 0.00003 0.00001 3.13045 D88 0.00263 0.00002 0.00000 0.00117 0.00116 0.00380 D89 -2.94443 0.00007 0.00000 0.00526 0.00526 -2.93917 D90 0.19943 0.00009 0.00000 0.00616 0.00616 0.20560 D91 0.21389 -0.00003 0.00000 -0.00102 -0.00102 0.21288 D92 -2.92543 -0.00001 0.00000 -0.00011 -0.00011 -2.92554 D93 3.14106 0.00002 0.00000 0.00104 0.00104 -3.14109 D94 0.00103 -0.00001 0.00000 -0.00032 -0.00032 0.00071 D95 -0.00250 0.00006 0.00000 0.00256 0.00256 0.00006 D96 3.14066 0.00003 0.00000 0.00120 0.00120 -3.14133 D97 3.14002 -0.00002 0.00000 -0.00076 -0.00076 3.13926 D98 -0.00315 0.00001 0.00000 0.00061 0.00061 -0.00254 D99 -0.00054 -0.00003 0.00000 -0.00120 -0.00120 -0.00174 D100 3.13947 0.00001 0.00000 0.00018 0.00017 3.13964 D101 -3.12909 -0.00001 0.00000 -0.00055 -0.00055 -3.12964 D102 0.02756 -0.00008 0.00000 -0.00342 -0.00343 0.02413 D103 0.01024 -0.00003 0.00000 -0.00145 -0.00145 0.00879 D104 -3.11630 -0.00009 0.00000 -0.00432 -0.00432 -3.12062 D105 3.13055 0.00002 0.00000 0.00119 0.00118 3.13173 D106 -0.01077 0.00008 0.00000 0.00370 0.00371 -0.00706 D107 -0.00884 0.00004 0.00000 0.00208 0.00207 -0.00676 D108 3.13303 0.00010 0.00000 0.00459 0.00460 3.13763 D109 -0.00455 -0.00001 0.00000 -0.00018 -0.00018 -0.00473 D110 -3.13937 -0.00003 0.00000 -0.00122 -0.00121 -3.14059 D111 3.12219 0.00006 0.00000 0.00268 0.00268 3.12487 D112 -0.01263 0.00004 0.00000 0.00165 0.00165 -0.01099 D113 0.00179 -0.00002 0.00000 -0.00108 -0.00108 0.00071 D114 -3.13868 0.00001 0.00000 0.00057 0.00056 -3.13812 D115 -3.14009 -0.00008 0.00000 -0.00364 -0.00363 3.13946 D116 0.00263 -0.00005 0.00000 -0.00200 -0.00199 0.00064 D117 -0.00265 0.00002 0.00000 0.00119 0.00119 -0.00146 D118 -3.14073 -0.00001 0.00000 -0.00054 -0.00054 -3.14127 D119 3.13222 0.00004 0.00000 0.00219 0.00219 3.13441 D120 -0.00585 0.00001 0.00000 0.00046 0.00046 -0.00539 D121 0.00402 -0.00001 0.00000 -0.00057 -0.00057 0.00346 D122 -3.14109 0.00003 0.00000 0.00117 0.00117 -3.13992 D123 -3.13869 -0.00005 0.00000 -0.00220 -0.00220 -3.14089 D124 -0.00062 -0.00001 0.00000 -0.00046 -0.00046 -0.00109 Item Value Threshold Converged? Maximum Force 0.003863 0.000002 NO RMS Force 0.000653 0.000001 NO Maximum Displacement 0.429036 0.000006 NO RMS Displacement 0.073525 0.000004 NO Predicted change in Energy=-3.464343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775890 -1.682607 2.620716 2 9 0 -3.551140 -1.137004 1.733413 3 9 0 -6.968341 -1.004351 -1.456799 4 8 0 -0.814581 0.259364 -1.229263 5 7 0 -2.125251 2.036053 0.716649 6 7 0 1.551890 -1.049139 0.265035 7 7 0 -1.805637 2.749785 -0.388725 8 7 0 -3.650347 3.596915 0.585917 9 7 0 8.620450 0.968495 -1.717872 10 6 0 -1.520030 -0.209701 -0.106986 11 6 0 -0.883440 -1.568668 0.321829 12 6 0 -1.394163 0.827529 1.037551 13 6 0 -2.997846 -0.433747 -0.461131 14 6 0 -0.835359 -2.558287 -0.847137 15 6 0 0.489368 -1.397348 0.921490 16 6 0 -3.940279 -0.879664 0.463183 17 6 0 -3.463576 -0.192818 -1.754177 18 6 0 2.662410 -0.978047 1.080845 19 6 0 -5.275985 -1.079292 0.162668 20 6 0 -4.794927 -0.379688 -2.108497 21 6 0 -3.229941 2.549669 1.276908 22 6 0 2.430670 -1.289334 2.391799 23 6 0 -5.680084 -0.820112 -1.137928 24 6 0 3.954459 -0.575001 0.491832 25 6 0 -2.750128 3.673625 -0.424925 26 6 0 5.155058 -0.712650 1.199582 27 6 0 3.984993 -0.038854 -0.802267 28 6 0 6.357447 -0.316355 0.637376 29 6 0 5.181978 0.358707 -1.375619 30 6 0 6.373819 0.222628 -0.654907 31 6 0 7.616895 0.634231 -1.241766 32 1 0 -1.532274 -1.977509 1.101421 33 1 0 -0.340720 1.083100 1.166146 34 1 0 -1.787365 0.441282 1.976390 35 1 0 -0.175908 -2.184718 -1.631032 36 1 0 -1.833938 -2.706146 -1.265022 37 1 0 -0.459238 -3.524044 -0.501908 38 1 0 -1.016410 1.205173 -1.328426 39 1 0 -2.750075 0.147405 -2.494513 40 1 0 -5.971913 -1.423515 0.917023 41 1 0 -5.144946 -0.188617 -3.115717 42 1 0 -3.677681 2.136094 2.169046 43 1 0 3.123693 -1.296709 3.220095 44 1 0 -2.782311 4.424872 -1.200951 45 1 0 5.159409 -1.142803 2.194898 46 1 0 3.056401 0.063857 -1.350479 47 1 0 7.282690 -0.427040 1.191318 48 1 0 5.197915 0.775800 -2.376310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450638 0.000000 3 F 8.778341 4.676784 0.000000 4 O 4.595997 4.268027 6.286296 0.000000 5 N 5.086307 3.624259 6.117471 2.942967 0.000000 6 N 2.559823 5.310816 8.692587 3.089546 4.821176 7 N 5.947026 4.759977 6.472081 2.809073 1.354039 8 N 7.183685 4.872020 6.029380 4.740854 2.186161 9 N 9.348199 12.825447 15.715301 9.474250 11.069628 10 C 3.857598 2.893504 5.668999 1.406125 2.467404 11 C 2.837471 3.048857 6.364589 2.398401 3.833013 12 C 3.676455 2.999361 6.375660 2.407732 1.448447 13 C 5.029763 2.369964 4.133011 2.416004 2.872020 14 C 3.922874 4.006838 6.356090 2.843521 5.021674 15 C 1.746664 4.129492 7.837610 3.011764 4.320468 16 C 5.248039 1.353195 3.587623 3.732526 3.443832 17 C 6.271542 3.614200 3.609764 2.738098 3.586637 18 C 2.535067 6.249745 9.959502 4.353992 5.669139 19 C 6.559816 2.333594 2.343578 4.861441 4.465355 20 C 7.422739 4.108626 2.353432 4.126087 4.576508 21 C 5.980356 3.728689 5.837795 4.166576 1.340907 22 C 1.716206 6.019861 10.160430 5.103157 5.883939 23 C 7.520033 3.588512 1.339862 4.984649 4.922801 24 C 3.982744 7.628329 11.103562 5.138295 6.620501 25 C 7.099151 5.333122 6.382910 4.006305 2.091723 26 C 4.705056 8.732865 12.414437 6.517721 7.796890 27 C 4.971628 8.026762 11.015268 4.827750 6.629286 28 C 6.078985 10.002742 13.506870 7.433288 8.803197 29 C 6.288980 9.389919 12.226805 5.999167 7.783744 30 C 6.759914 10.298422 13.422435 7.211403 8.797948 31 C 8.190596 11.692475 14.678566 8.439815 10.035433 32 H 2.779001 2.276331 6.086243 3.309196 4.075335 33 H 3.318392 3.944293 7.427157 2.577028 2.072370 34 H 3.390624 2.379270 6.381157 3.354939 2.060196 35 H 4.385818 4.879486 6.896432 2.557902 5.208307 36 H 4.791430 3.794945 5.412484 3.136020 5.147848 37 H 3.829780 4.500497 7.044792 3.869043 5.930865 38 H 5.210310 4.613621 6.350115 0.972174 2.470268 39 H 6.476646 4.490743 4.494126 2.315066 3.777428 40 H 6.964377 2.570744 2.608371 5.834099 5.177409 41 H 8.378244 5.191696 2.596574 4.744624 5.362345 42 H 5.883942 3.304385 5.817009 4.823688 2.128262 43 H 2.453641 6.840258 11.126903 6.142325 6.702683 44 H 8.035374 6.335302 6.860377 4.606975 3.132950 45 H 4.437111 8.722767 12.666349 7.027056 8.084345 46 H 4.901149 7.389997 10.082055 3.877811 5.917102 47 H 6.779239 10.870593 14.506471 8.479161 9.736606 48 H 7.111142 9.853659 12.330135 6.142680 8.048813 6 7 8 9 10 6 N 0.000000 7 N 5.111968 0.000000 8 N 6.982268 2.251780 0.000000 9 N 7.613626 10.660343 12.758860 0.000000 10 C 3.206205 2.986555 4.416865 10.335010 0.000000 11 C 2.490776 4.472625 5.865898 10.045969 1.560743 12 C 3.577414 2.428713 3.600534 10.387718 1.549728 13 C 4.648239 3.400218 4.215247 11.769897 1.536084 14 C 3.035360 5.415461 6.918405 10.129595 2.555866 15 C 1.296586 4.917564 6.495577 8.870059 2.550677 16 C 5.498355 4.295969 4.487637 12.881949 2.575179 17 C 5.474067 3.643094 4.457915 12.139755 2.547723 18 C 1.379802 6.001651 7.811922 6.864407 4.415212 19 C 6.828709 5.197037 4.968778 14.171830 3.864725 20 C 6.809105 4.656938 4.937945 13.488607 3.841860 21 C 6.069697 2.200687 1.323228 12.324796 3.528893 22 C 2.313671 6.480131 8.007210 7.765344 4.797663 23 C 7.370360 5.321354 5.157674 14.423616 4.329144 24 C 2.459387 6.708822 8.674493 5.388565 5.519245 25 C 6.425566 1.321685 1.355758 11.759229 4.085884 26 C 3.737569 7.934888 9.822632 4.831846 6.820329 27 C 2.842499 6.440413 8.569965 4.831205 5.551386 28 C 4.875345 8.780093 10.745802 3.509875 7.913286 29 C 4.225081 7.451039 9.609557 3.508856 6.844664 30 C 5.070965 8.565097 10.649384 2.594911 7.924644 31 C 6.472130 9.694708 11.792738 1.159971 9.245721 32 H 3.327684 4.964129 5.985498 10.940986 2.141388 33 H 2.990054 2.709510 4.196375 9.414524 2.164018 34 H 4.037414 3.305041 3.919457 11.056588 2.199023 35 H 2.805334 5.343095 7.100273 9.344850 2.833738 36 H 4.068240 5.525929 6.815710 11.090639 2.769806 37 H 3.279938 6.417673 7.878743 10.203049 3.502300 38 H 3.770571 1.972751 4.040144 9.647630 1.935825 39 H 5.249164 3.478317 4.711546 11.426556 2.709395 40 H 7.561274 6.039808 5.541121 15.020035 4.726648 41 H 7.551000 5.217440 5.501470 13.884488 4.710936 42 H 6.412440 3.228523 2.154308 12.950500 3.916444 43 H 3.356224 7.327755 8.762082 7.728454 5.815086 44 H 7.134369 2.102265 2.152184 11.926303 4.926397 45 H 4.092351 8.386848 10.132402 5.634373 7.126308 46 H 2.472286 5.637251 7.823848 5.649070 4.750245 47 H 5.838414 9.756354 11.665763 3.492922 8.900602 48 H 4.858045 7.543000 9.748088 3.490618 7.159038 11 12 13 14 15 11 C 0.000000 12 C 2.552421 0.000000 13 C 2.524239 2.531534 0.000000 14 C 1.532364 3.915107 3.055981 0.000000 15 C 1.507828 2.917403 3.873091 2.496141 0.000000 16 C 3.136714 3.118833 1.393334 3.765002 4.483282 17 C 3.586066 3.621785 1.395321 3.650438 4.922993 18 C 3.673960 4.440468 5.891727 4.295190 2.218855 19 C 4.422587 4.412475 2.448627 4.788141 5.823768 20 C 4.756037 4.787504 2.438491 4.692068 6.175778 21 C 4.835178 2.528466 3.460552 6.028002 5.434936 22 C 3.917413 4.576509 6.191932 4.771571 2.437648 23 C 5.069420 5.080999 2.793158 5.155305 6.529666 24 C 4.941816 5.556317 7.018735 5.354309 3.587160 25 C 5.614605 3.475304 4.114994 6.533095 6.166193 26 C 6.161710 6.729836 8.324998 6.593977 4.723855 27 C 5.225472 5.750727 7.002310 5.439242 4.127498 28 C 7.355154 7.845767 9.420297 7.678964 5.973576 29 C 6.586759 7.020599 8.268844 6.707942 5.511898 30 C 7.538605 7.973196 9.396621 7.729340 6.303659 31 C 8.919265 9.296871 10.696854 9.043700 7.720663 32 H 1.093573 2.809163 2.640582 2.149389 2.110924 33 H 2.835364 1.091602 3.465426 4.190189 2.627076 34 H 2.755821 1.088675 2.858750 4.228006 3.110770 35 H 2.166515 4.204654 3.521065 1.090376 2.752801 36 H 2.171498 4.240532 2.676700 1.092543 3.448411 37 H 2.163789 4.709586 3.999516 1.092399 2.729239 38 H 3.230358 2.425523 2.713732 3.798427 3.755344 39 H 3.789593 3.844027 2.129265 3.701453 4.954728 40 H 5.125221 5.102698 3.424037 5.548347 6.461336 41 H 5.646388 5.687756 3.423003 5.416118 7.036019 42 H 4.994522 2.864800 3.739531 6.262058 5.604098 43 H 4.952880 5.448569 7.195093 5.814469 3.497625 44 H 6.468933 4.458557 4.919346 7.258122 7.007631 45 H 6.340802 6.940531 8.608023 6.869849 4.847231 46 H 4.580840 5.108170 6.139418 4.719618 3.726476 47 H 8.291261 8.768430 10.412495 8.637143 6.867571 48 H 7.054031 7.423786 8.503023 7.060800 6.145606 16 17 18 19 20 16 C 0.000000 17 C 2.369745 0.000000 18 C 6.632246 6.795707 0.000000 19 C 1.383572 2.782977 7.991959 0.000000 20 C 2.755711 1.390309 8.132761 2.424677 0.000000 21 C 3.595422 4.094301 6.870445 4.312446 4.742498 22 C 6.669061 7.289280 1.367189 8.025315 8.560921 23 C 2.365169 2.384568 8.633950 1.386370 1.385453 24 C 7.900667 7.760018 1.476068 9.250069 9.129711 25 C 4.789325 4.150337 7.293898 5.414374 4.842000 26 C 9.126628 9.125556 2.509548 10.488865 10.490779 27 C 8.069589 7.510727 2.485442 9.369063 8.883097 28 C 10.314592 10.108773 3.779921 11.668083 11.485612 29 C 9.387775 8.671395 3.764219 10.667856 10.031000 30 C 10.432919 9.907338 4.269545 11.750803 11.279034 31 C 11.779941 11.123103 5.704462 13.081856 12.483292 32 H 2.722333 3.881944 4.312160 3.962754 4.847836 33 H 4.159739 4.461893 3.643404 5.480854 5.718654 34 H 2.944441 4.138708 4.755732 4.215710 5.138650 35 H 4.501043 3.845984 4.106870 5.518162 4.982112 36 H 3.280153 3.035097 5.357850 4.066036 3.858927 37 H 4.476805 4.657391 4.328036 5.442382 5.591628 38 H 4.013155 2.850309 4.909659 5.058273 4.171029 39 H 3.349541 1.083020 6.583678 3.865957 2.146685 40 H 2.151577 3.865447 8.647359 1.082523 3.410080 41 H 3.838918 2.163518 8.898828 3.399747 1.083288 42 H 3.474727 4.567423 7.146944 4.113252 5.086725 43 H 7.594353 8.327910 2.211497 8.941461 9.588502 44 H 5.678762 4.700345 8.002694 6.194651 5.287538 45 H 9.266736 9.531713 2.739209 10.631625 10.871539 46 H 7.289248 6.537504 2.674346 8.545471 7.900296 47 H 11.255669 11.145091 4.654332 12.617602 12.520378 48 H 9.711327 8.737660 4.632136 10.935738 10.062990 21 22 23 24 25 21 C 0.000000 22 C 6.929895 0.000000 23 C 4.815606 8.857961 0.000000 24 C 7.873723 2.538126 9.774488 0.000000 25 C 2.095169 7.707500 5.411717 7.990166 0.000000 26 C 8.997606 3.029230 11.084935 1.400462 9.185336 27 C 7.942210 3.765857 9.702409 1.401099 7.699788 28 C 10.027019 4.409565 12.178161 2.421245 9.999817 29 C 9.088267 4.947643 10.928426 2.421979 8.649324 30 C 10.068726 5.207387 12.108558 2.793658 9.757494 31 C 11.298959 6.618144 13.376679 4.228598 10.834220 32 H 4.838204 4.224167 4.853717 5.695865 5.978981 33 H 3.242020 3.848541 6.118805 4.653232 3.879120 34 H 2.648698 4.578145 5.142310 6.017083 4.140201 35 H 6.340163 4.876385 5.692209 4.915046 6.511642 36 H 6.002819 5.793667 4.285571 6.413568 6.499742 37 H 6.908760 4.660369 5.913797 5.400472 7.553842 38 H 3.673576 5.651991 5.088017 5.584971 3.148864 39 H 4.497195 7.265011 3.370662 7.375019 4.088694 40 H 4.840881 8.532079 2.161501 9.971642 6.177504 41 H 5.519113 9.430497 2.144016 9.796065 5.281328 42 H 1.080474 7.006791 4.866708 8.271194 3.154844 43 H 7.677192 1.080004 9.834938 2.941845 8.514233 44 H 3.139513 8.528492 5.992572 8.558524 1.080567 45 H 9.211854 2.739755 11.344887 2.162115 9.624044 46 H 7.252622 4.028314 8.783663 2.146802 6.899482 47 H 10.926278 5.072160 13.176244 3.404158 10.958336 48 H 9.355285 5.887044 11.063967 3.405448 8.681974 26 27 28 29 30 26 C 0.000000 27 C 2.414633 0.000000 28 C 1.385231 2.788927 0.000000 29 C 2.789299 1.385481 2.426847 0.000000 30 C 2.408164 2.407608 1.400274 1.399439 0.000000 31 C 3.719531 3.719800 2.453772 2.454110 1.434942 32 H 6.806608 6.150013 8.076043 7.528268 8.392354 33 H 5.781817 4.883157 6.863200 6.122541 7.010113 34 H 7.080411 6.424296 8.288843 7.733984 8.577672 35 H 6.212774 4.754439 7.163881 5.936429 7.046067 36 H 7.674266 6.417830 8.742368 7.656933 8.735973 37 H 6.505330 5.655790 7.619346 6.903799 7.794333 38 H 6.939444 5.180587 7.781593 6.256097 7.485620 39 H 8.767962 6.946908 9.642134 8.013366 9.307806 40 H 11.153235 10.198688 12.382129 11.525702 12.553799 41 H 11.179736 9.419675 12.099879 10.486795 11.785867 42 H 9.331264 8.501510 10.443386 9.706560 10.614552 43 H 2.924045 4.301562 4.253080 5.300709 5.280847 44 H 9.754923 8.116663 10.459152 8.943943 10.089190 45 H 1.084300 3.403081 2.131710 3.873453 3.385349 46 H 3.392659 1.083222 3.872084 2.146077 3.393272 47 H 2.146733 3.872967 1.084056 3.408747 2.157930 48 H 3.873541 2.147661 3.408757 1.084252 2.156844 31 32 33 34 35 31 C 0.000000 32 H 9.798929 0.000000 33 H 8.326053 3.285015 0.000000 34 H 9.941522 2.584800 1.777978 0.000000 35 H 8.296131 3.057608 4.304650 4.744066 0.000000 36 H 10.023817 2.494387 4.743276 4.518321 1.776207 37 H 9.113867 2.472618 4.901248 4.861037 1.774540 38 H 8.652598 4.037293 2.587344 3.478464 3.505620 39 H 10.453728 4.350751 4.481177 4.582810 3.579208 40 H 13.912239 4.477868 6.168916 4.702146 6.376966 41 H 12.924913 5.834019 6.559894 6.131858 5.556982 42 H 11.893556 4.760706 3.640043 2.546135 6.735906 43 H 6.620090 5.160456 4.678072 5.355922 5.933748 44 H 11.068610 6.917658 4.767804 5.191763 7.117935 45 H 4.583421 6.831622 6.021993 7.128446 6.647477 46 H 4.597309 5.588822 4.348872 5.888342 3.947483 47 H 2.675422 8.950734 7.771585 9.145284 8.166137 48 H 2.675574 8.060445 6.581786 8.237234 6.180460 36 37 38 39 40 36 H 0.000000 37 H 1.772314 0.000000 38 H 3.996347 4.833121 0.000000 39 H 3.239400 4.764236 2.341842 0.000000 40 H 4.850702 6.067551 6.042272 4.948395 0.000000 41 H 4.552560 6.317668 4.709763 2.496841 4.297888 42 H 6.216069 7.037722 4.492359 5.154039 4.416093 43 H 6.832342 5.625987 6.639948 8.321259 9.383511 44 H 7.194091 8.310872 3.674388 4.468900 6.990208 45 H 7.957512 6.671752 7.487827 9.285211 11.207948 46 H 5.620999 5.094392 4.229761 5.918695 9.426786 47 H 9.712921 8.508579 8.825435 10.703818 13.294838 48 H 7.925015 7.348838 6.316665 7.973668 11.851080 41 42 43 44 45 41 H 0.000000 42 H 5.957001 0.000000 43 H 10.475723 7.690743 0.000000 44 H 5.525636 4.170979 9.336114 0.000000 45 H 11.631545 9.425816 2.284481 10.276270 0.000000 46 H 8.392967 7.875854 4.769257 7.289127 4.295157 47 H 13.154982 11.298467 4.708452 11.426647 2.455161 48 H 10.414009 10.064137 6.318024 8.853316 4.957667 46 47 48 46 H 0.000000 47 H 4.956131 0.000000 48 H 2.478966 4.303613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2795890 0.0628312 0.0596730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.4374838761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.3955039238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.010264 -0.011450 -0.011170 Rot= 0.999999 0.000964 0.000201 -0.000732 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2055. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1265 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2055. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2807 2472. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99619826 A.U. after 11 cycles NFock= 11 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 0.000038024 0.000020588 -0.000409667 2 9 -0.000461657 0.001011111 -0.000423167 3 9 -0.000860500 -0.000148686 -0.000225779 4 8 0.000848488 -0.001401828 0.000190735 5 7 -0.000385222 0.000858081 -0.000408399 6 7 0.000859879 0.000614154 -0.000581915 7 7 0.000270362 -0.000553774 -0.000588454 8 7 -0.001275732 0.001500490 0.000141444 9 7 0.000154265 -0.000000300 0.000012453 10 6 -0.000254889 -0.001086099 0.000103636 11 6 -0.000033809 0.000645433 0.000092538 12 6 0.000566049 -0.000787533 -0.000684053 13 6 -0.000179772 0.000292029 -0.000242470 14 6 0.000225905 0.000345891 0.000152798 15 6 -0.000406423 0.000030687 0.000588109 16 6 0.000371518 -0.000075778 0.001245790 17 6 0.000301254 0.000520430 0.000678827 18 6 -0.000257052 -0.000500097 -0.000533405 19 6 -0.000520758 -0.000064795 -0.000364270 20 6 -0.000579923 0.000041569 -0.000137572 21 6 0.000697324 -0.000309676 -0.001410340 22 6 -0.000244696 0.000149115 0.000228484 23 6 0.001377685 0.000260234 0.000448509 24 6 -0.000358930 0.000195700 -0.000290163 25 6 -0.000325500 -0.001212679 0.001976314 26 6 -0.000141739 -0.000073155 0.000015463 27 6 -0.000173452 -0.000429307 0.000915214 28 6 0.000249442 0.000188712 -0.000330986 29 6 0.000327043 0.000190647 -0.000265077 30 6 -0.000022867 -0.000156358 0.000405116 31 6 -0.000108989 0.000052738 -0.000189355 32 1 0.000622630 0.000051711 -0.000488974 33 1 0.000076275 -0.000069533 0.000268893 34 1 -0.000488751 -0.000433341 0.000373342 35 1 0.000073500 -0.000023480 -0.000323323 36 1 0.000093490 -0.000028368 0.000001478 37 1 0.000093906 -0.000017223 -0.000047892 38 1 0.000537294 0.000674333 0.000393121 39 1 -0.000461012 -0.000451502 -0.000371566 40 1 0.000072773 -0.000036774 -0.000017595 41 1 0.000125900 0.000004784 0.000053863 42 1 -0.000082003 0.000326106 -0.000062427 43 1 -0.000210736 0.000017894 0.000069814 44 1 -0.000028262 -0.000134357 0.000152370 45 1 0.000067975 0.000031551 -0.000073195 46 1 -0.000089162 0.000043327 -0.000120862 47 1 -0.000064622 -0.000008537 -0.000024168 48 1 -0.000034522 -0.000064136 0.000106763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976314 RMS 0.000497419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291676 RMS 0.000463345 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= -2.12D-05 DEPred=-3.46D-04 R= 6.11D-02 Trust test= 6.11D-02 RLast= 2.72D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00562 0.00686 Eigenvalues --- 0.01065 0.01090 0.01231 0.01385 0.01609 Eigenvalues --- 0.01610 0.01684 0.01705 0.01744 0.01791 Eigenvalues --- 0.02000 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02189 0.02202 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02262 Eigenvalues --- 0.02276 0.02279 0.02290 0.02367 0.02422 Eigenvalues --- 0.02484 0.02542 0.02567 0.03732 0.04504 Eigenvalues --- 0.04821 0.04988 0.05406 0.05608 0.05671 Eigenvalues --- 0.05767 0.06393 0.06984 0.09202 0.12612 Eigenvalues --- 0.14511 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16883 Eigenvalues --- 0.16983 0.17914 0.18332 0.21809 0.22000 Eigenvalues --- 0.22334 0.22595 0.23348 0.23641 0.23867 Eigenvalues --- 0.23915 0.24052 0.24523 0.24644 0.24843 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25983 0.27294 0.28167 0.28950 Eigenvalues --- 0.29244 0.29972 0.31774 0.32843 0.34242 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34970 Eigenvalues --- 0.35125 0.35387 0.35486 0.35492 0.35528 Eigenvalues --- 0.35614 0.35630 0.35716 0.35931 0.35991 Eigenvalues --- 0.36035 0.38482 0.40062 0.41919 0.42556 Eigenvalues --- 0.42956 0.43197 0.44412 0.45676 0.45827 Eigenvalues --- 0.46793 0.46886 0.47339 0.47453 0.47594 Eigenvalues --- 0.47796 0.48100 0.48253 0.49410 0.51718 Eigenvalues --- 0.52941 0.53284 0.54923 0.56348 0.58341 Eigenvalues --- 0.61071 0.65303 1.28015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.51415061D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34982 0.65018 Iteration 1 RMS(Cart)= 0.05759793 RMS(Int)= 0.00112591 Iteration 2 RMS(Cart)= 0.00194139 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30072 -0.00051 0.00211 -0.00432 -0.00221 3.29850 R2 3.24316 -0.00038 0.00210 -0.00407 -0.00198 3.24118 R3 2.55717 -0.00072 0.00223 -0.00438 -0.00215 2.55502 R4 2.53197 0.00090 -0.00291 0.00562 0.00271 2.53469 R5 2.65719 -0.00001 -0.00371 0.00615 0.00244 2.65964 R6 1.83714 0.00050 0.00005 0.00040 0.00045 1.83759 R7 2.55876 -0.00085 -0.00190 0.00239 0.00049 2.55925 R8 2.73717 0.00103 -0.00104 0.00307 0.00203 2.73920 R9 2.53395 0.00020 0.00276 -0.00439 -0.00163 2.53231 R10 2.45019 0.00064 -0.00262 0.00484 0.00222 2.45241 R11 2.60745 -0.00043 -0.00221 0.00325 0.00104 2.60849 R12 2.49762 0.00043 0.00094 -0.00123 -0.00028 2.49734 R13 2.50054 -0.00012 -0.00420 0.00687 0.00268 2.50322 R14 2.56201 -0.00058 -0.00203 0.00281 0.00078 2.56279 R15 2.19203 0.00013 -0.00080 0.00138 0.00058 2.19261 R16 2.94938 -0.00113 -0.00173 0.00077 -0.00096 2.94841 R17 2.92856 -0.00083 -0.00126 0.00059 -0.00067 2.92789 R18 2.90278 0.00044 -0.00031 0.00127 0.00097 2.90374 R19 2.89575 -0.00001 -0.00058 0.00094 0.00037 2.89612 R20 2.84938 -0.00052 -0.00168 0.00196 0.00028 2.84967 R21 2.06655 -0.00074 0.00118 -0.00304 -0.00186 2.06470 R22 2.06283 0.00009 0.00045 -0.00061 -0.00017 2.06266 R23 2.05730 0.00065 0.00089 -0.00055 0.00034 2.05764 R24 2.63302 0.00045 -0.00057 0.00147 0.00090 2.63392 R25 2.63677 0.00004 -0.00090 0.00157 0.00067 2.63744 R26 2.06051 0.00027 -0.00009 0.00054 0.00044 2.06096 R27 2.06461 -0.00008 0.00018 -0.00042 -0.00024 2.06437 R28 2.06433 0.00004 0.00029 -0.00043 -0.00014 2.06419 R29 2.61457 0.00024 -0.00013 0.00047 0.00034 2.61492 R30 2.62730 0.00019 -0.00036 0.00078 0.00043 2.62773 R31 2.04661 -0.00019 0.00019 -0.00059 -0.00040 2.04622 R32 2.58361 0.00031 0.00020 -0.00004 0.00016 2.58377 R33 2.78936 -0.00025 -0.00074 0.00086 0.00013 2.78949 R34 2.61986 -0.00038 -0.00004 -0.00036 -0.00040 2.61946 R35 2.04567 -0.00005 -0.00025 0.00034 0.00010 2.04577 R36 2.61813 -0.00029 -0.00019 -0.00003 -0.00022 2.61791 R37 2.04712 -0.00009 -0.00026 0.00030 0.00004 2.04716 R38 2.04180 -0.00015 0.00007 -0.00032 -0.00025 2.04155 R39 2.04091 -0.00008 -0.00040 0.00056 0.00016 2.04107 R40 2.64649 0.00009 -0.00153 0.00265 0.00112 2.64761 R41 2.64769 -0.00065 -0.00210 0.00276 0.00066 2.64836 R42 2.04198 -0.00020 -0.00055 0.00063 0.00009 2.04206 R43 2.61771 0.00027 0.00034 -0.00027 0.00007 2.61777 R44 2.04903 -0.00008 0.00076 -0.00137 -0.00061 2.04842 R45 2.61818 0.00033 0.00062 -0.00070 -0.00008 2.61810 R46 2.04699 0.00014 0.00085 -0.00121 -0.00036 2.04663 R47 2.64613 -0.00030 -0.00156 0.00227 0.00071 2.64685 R48 2.04857 -0.00007 0.00015 -0.00035 -0.00019 2.04837 R49 2.64456 -0.00007 -0.00099 0.00158 0.00058 2.64514 R50 2.04894 -0.00013 0.00000 -0.00019 -0.00018 2.04876 R51 2.71165 0.00012 0.00154 -0.00241 -0.00087 2.71078 A1 1.56178 -0.00009 -0.00216 0.00337 0.00120 1.56298 A2 1.87737 0.00006 0.00031 -0.00032 -0.00002 1.87736 A3 2.09615 0.00067 -0.00049 0.00210 0.00161 2.09777 A4 1.91097 -0.00022 -0.00131 0.00159 0.00029 1.91126 A5 2.26900 -0.00047 0.00135 -0.00326 -0.00191 2.26709 A6 1.95415 -0.00051 0.00087 -0.00237 -0.00151 1.95265 A7 1.79479 -0.00080 -0.00344 0.00399 0.00055 1.79534 A8 1.79586 -0.00165 -0.00467 0.00420 -0.00047 1.79539 A9 1.88086 -0.00188 -0.00386 0.00039 -0.00348 1.87738 A10 1.90227 0.00095 -0.00054 0.00234 0.00181 1.90408 A11 1.92550 0.00104 0.00342 0.00004 0.00346 1.92895 A12 1.92488 0.00041 0.00003 -0.00066 -0.00062 1.92425 A13 1.90578 0.00179 0.00111 0.00456 0.00566 1.91143 A14 1.92413 -0.00229 -0.00023 -0.00650 -0.00673 1.91740 A15 1.94499 0.00012 -0.00249 0.00391 0.00145 1.94644 A16 1.96242 -0.00045 -0.00418 0.00441 0.00025 1.96267 A17 1.85396 0.00027 0.00183 -0.00049 0.00133 1.85529 A18 1.92644 0.00005 -0.00181 0.00190 0.00013 1.92657 A19 1.89758 0.00002 0.00548 -0.00743 -0.00196 1.89562 A20 1.87460 0.00001 0.00182 -0.00318 -0.00137 1.87323 A21 1.93245 -0.00016 0.00100 -0.00213 -0.00114 1.93130 A22 1.89426 0.00044 0.00272 -0.00066 0.00206 1.89632 A23 1.88050 -0.00023 -0.00013 -0.00286 -0.00299 1.87751 A24 1.89873 0.00017 -0.00304 0.00727 0.00423 1.90296 A25 1.94991 -0.00021 -0.00179 0.00030 -0.00149 1.94842 A26 1.90712 0.00001 0.00142 -0.00208 -0.00065 1.90647 A27 2.14655 -0.00087 0.00133 -0.00401 -0.00271 2.14384 A28 2.10550 0.00107 -0.00113 0.00396 0.00280 2.10830 A29 2.03114 -0.00020 -0.00020 0.00005 -0.00017 2.03097 A30 1.92426 0.00024 -0.00445 0.00816 0.00371 1.92797 A31 1.92891 0.00002 0.00014 -0.00017 -0.00003 1.92888 A32 1.91842 0.00000 0.00131 -0.00217 -0.00086 1.91756 A33 1.90092 -0.00014 0.00117 -0.00238 -0.00121 1.89971 A34 1.89848 -0.00012 0.00060 -0.00137 -0.00076 1.89772 A35 1.89223 -0.00002 0.00131 -0.00227 -0.00095 1.89128 A36 1.98447 0.00037 0.00105 -0.00096 0.00009 1.98457 A37 2.11495 -0.00048 0.00071 -0.00220 -0.00148 2.11347 A38 2.18371 0.00012 -0.00172 0.00304 0.00133 2.18504 A39 2.08181 0.00010 0.00033 -0.00040 -0.00008 2.08173 A40 2.04212 -0.00008 -0.00035 0.00038 0.00001 2.04213 A41 2.15925 -0.00002 0.00001 0.00002 0.00003 2.15928 A42 2.13245 0.00003 -0.00021 0.00045 0.00025 2.13270 A43 2.05762 0.00057 -0.00285 0.00652 0.00366 2.06129 A44 2.09310 -0.00061 0.00304 -0.00697 -0.00393 2.08917 A45 2.00290 0.00017 -0.00042 0.00101 0.00059 2.00349 A46 2.07446 -0.00033 -0.00355 0.00523 0.00168 2.07614 A47 2.20579 0.00016 0.00393 -0.00621 -0.00228 2.20351 A48 2.04675 -0.00002 0.00092 -0.00161 -0.00069 2.04606 A49 2.11199 -0.00003 0.00058 -0.00106 -0.00048 2.11150 A50 2.12445 0.00006 -0.00150 0.00267 0.00117 2.12561 A51 2.06689 0.00002 0.00134 -0.00227 -0.00093 2.06596 A52 2.12076 -0.00012 0.00089 -0.00179 -0.00090 2.11986 A53 2.09554 0.00009 -0.00223 0.00406 0.00183 2.09736 A54 1.92485 0.00112 0.00381 -0.00389 -0.00008 1.92477 A55 2.14096 -0.00026 -0.00075 0.00095 0.00020 2.14115 A56 2.21737 -0.00086 -0.00306 0.00292 -0.00015 2.21722 A57 1.92145 0.00006 0.00067 -0.00105 -0.00038 1.92106 A58 2.11164 -0.00023 0.00084 -0.00203 -0.00120 2.11044 A59 2.25001 0.00017 -0.00150 0.00309 0.00159 2.25160 A60 2.06896 -0.00009 0.00057 -0.00107 -0.00050 2.06845 A61 2.08435 -0.00010 0.00130 -0.00232 -0.00101 2.08334 A62 2.12988 0.00019 -0.00187 0.00339 0.00151 2.13139 A63 2.11988 0.00040 0.00349 -0.00497 -0.00148 2.11840 A64 2.08533 -0.00028 -0.00333 0.00497 0.00165 2.08698 A65 2.07796 -0.00012 -0.00016 -0.00000 -0.00016 2.07780 A66 1.99822 0.00154 0.00554 -0.00586 -0.00032 1.99790 A67 2.12576 -0.00074 -0.00203 0.00180 -0.00023 2.12553 A68 2.15918 -0.00080 -0.00351 0.00407 0.00056 2.15974 A69 2.10703 0.00005 0.00029 -0.00037 -0.00007 2.10696 A70 2.10172 0.00004 -0.00126 0.00225 0.00099 2.10271 A71 2.07437 -0.00010 0.00095 -0.00186 -0.00091 2.07346 A72 2.10698 0.00014 -0.00133 0.00249 0.00115 2.10813 A73 2.07721 -0.00000 -0.00316 0.00531 0.00216 2.07937 A74 2.09899 -0.00014 0.00449 -0.00781 -0.00331 2.09568 A75 2.08843 0.00000 0.00145 -0.00238 -0.00092 2.08750 A76 2.09930 -0.00002 0.00204 -0.00347 -0.00143 2.09787 A77 2.09544 0.00002 -0.00350 0.00585 0.00235 2.09779 A78 2.08836 0.00001 0.00295 -0.00491 -0.00195 2.08641 A79 2.10020 -0.00004 0.00047 -0.00090 -0.00042 2.09978 A80 2.09462 0.00003 -0.00342 0.00580 0.00237 2.09700 A81 2.09758 -0.00009 -0.00322 0.00518 0.00196 2.09954 A82 2.09206 0.00013 0.00096 -0.00133 -0.00037 2.09168 A83 2.09355 -0.00004 0.00226 -0.00384 -0.00159 2.09196 A84 3.14373 -0.00019 -0.00227 -0.00206 -0.00433 3.13940 A85 3.14061 0.00003 0.00016 0.00068 0.00085 3.14146 D1 0.00634 0.00003 0.00041 0.00025 0.00066 0.00700 D2 3.13749 0.00003 0.00820 -0.01207 -0.00388 3.13361 D3 -0.00274 -0.00011 -0.00241 0.00102 -0.00139 -0.00413 D4 3.12529 -0.00004 -0.00175 0.00168 -0.00008 3.12522 D5 -2.84295 0.00103 0.01911 -0.01399 0.00513 -2.83782 D6 -0.75395 0.00097 0.01663 -0.01323 0.00339 -0.75056 D7 1.36103 -0.00060 0.01815 -0.01976 -0.00161 1.35942 D8 3.03302 0.00007 0.00093 0.00065 0.00159 3.03461 D9 0.00647 0.00020 0.00435 -0.00258 0.00179 0.00826 D10 -1.04177 -0.00013 0.00289 -0.00211 0.00078 -1.04098 D11 1.04113 0.00025 0.00146 0.00511 0.00657 1.04770 D12 3.10432 0.00037 0.00457 0.00070 0.00527 3.10958 D13 1.95808 -0.00025 -0.00157 0.00235 0.00079 1.95886 D14 -2.24221 0.00013 -0.00300 0.00957 0.00658 -2.23564 D15 -0.17902 0.00025 0.00011 0.00516 0.00527 -0.17375 D16 -0.01234 -0.00025 -0.00470 0.00239 -0.00229 -0.01464 D17 3.13238 0.00001 -0.00521 0.00822 0.00301 3.13540 D18 -3.02392 -0.00020 -0.00064 -0.00178 -0.00240 -3.02632 D19 0.12081 0.00006 -0.00115 0.00404 0.00290 0.12371 D20 -0.00801 0.00007 0.00171 -0.00144 0.00027 -0.00774 D21 -3.13869 0.00007 -0.00643 0.01149 0.00506 -3.13363 D22 0.00592 -0.00017 -0.00371 0.00231 -0.00141 0.00452 D23 -3.12640 -0.00006 -0.00014 -0.00069 -0.00082 -3.12722 D24 0.00134 -0.00011 -0.00282 0.00207 -0.00074 0.00061 D25 3.13616 -0.00005 -0.00237 0.00282 0.00045 3.13661 D26 0.01221 0.00015 0.00271 -0.00101 0.00171 0.01392 D27 -3.13269 -0.00012 0.00326 -0.00715 -0.00389 -3.13658 D28 -0.00846 -0.00002 0.00015 -0.00072 -0.00057 -0.00904 D29 3.14005 -0.00008 -0.00031 -0.00147 -0.00178 3.13827 D30 -0.94294 -0.00004 0.03499 -0.03313 0.00187 -0.94107 D31 1.23058 -0.00022 0.02758 -0.02423 0.00334 1.23393 D32 -3.00692 -0.00029 0.02864 -0.02601 0.00264 -3.00428 D33 -3.01755 -0.00030 0.03791 -0.03581 0.00211 -3.01544 D34 -0.84403 -0.00048 0.03051 -0.02692 0.00358 -0.84045 D35 1.20165 -0.00055 0.03157 -0.02869 0.00288 1.20453 D36 1.14880 0.00113 0.03747 -0.03026 0.00721 1.15601 D37 -2.96087 0.00095 0.03006 -0.02137 0.00868 -2.95218 D38 -0.91518 0.00088 0.03112 -0.02314 0.00798 -0.90720 D39 1.20411 0.00122 0.02338 0.00949 0.03287 1.23698 D40 -0.87609 0.00068 0.02134 0.00705 0.02839 -0.84770 D41 -2.98298 0.00069 0.02270 0.00462 0.02733 -2.95565 D42 -3.01757 -0.00025 0.01838 0.01098 0.02936 -2.98820 D43 1.18542 -0.00080 0.01634 0.00854 0.02488 1.21029 D44 -0.92148 -0.00079 0.01771 0.00611 0.02382 -0.89765 D45 -0.91169 0.00076 0.01964 0.01202 0.03166 -0.88003 D46 -2.99190 0.00021 0.01760 0.00958 0.02717 -2.96472 D47 1.18440 0.00022 0.01896 0.00715 0.02612 1.21051 D48 -3.12588 0.00062 0.05064 0.03597 0.08662 -3.03926 D49 0.01551 0.00022 0.05035 0.02243 0.07279 0.08830 D50 1.09331 0.00121 0.05264 0.03271 0.08534 1.17865 D51 -2.04849 0.00081 0.05236 0.01916 0.07151 -1.97697 D52 -1.02398 0.00100 0.05203 0.03471 0.08674 -0.93723 D53 2.11741 0.00059 0.05175 0.02117 0.07292 2.19033 D54 1.12608 -0.00033 -0.00667 0.00346 -0.00321 1.12287 D55 -0.97643 -0.00033 -0.00533 0.00123 -0.00410 -0.98053 D56 -3.06436 -0.00032 -0.00789 0.00553 -0.00236 -3.06672 D57 -1.06751 0.00013 0.00191 -0.00661 -0.00470 -1.07221 D58 3.11317 0.00013 0.00325 -0.00884 -0.00559 3.10758 D59 1.02524 0.00014 0.00069 -0.00454 -0.00385 1.02139 D60 -3.11951 0.00008 -0.00253 0.00058 -0.00195 -3.12146 D61 1.06117 0.00008 -0.00119 -0.00164 -0.00284 1.05833 D62 -1.02676 0.00009 -0.00375 0.00266 -0.00109 -1.02786 D63 1.93110 0.00002 -0.00513 0.00597 0.00084 1.93194 D64 -1.22217 0.00003 0.00358 -0.00785 -0.00426 -1.22643 D65 -2.16838 -0.00012 -0.01281 0.01585 0.00303 -2.16535 D66 0.96153 -0.00011 -0.00410 0.00203 -0.00208 0.95946 D67 -0.10226 -0.00006 -0.00614 0.00608 -0.00007 -0.10233 D68 3.02765 -0.00006 0.00257 -0.00774 -0.00517 3.02248 D69 -0.00500 0.00035 0.00407 -0.00202 0.00207 -0.00293 D70 3.13499 -0.00017 0.00065 -0.00744 -0.00677 3.12821 D71 3.13679 0.00074 0.00435 0.01099 0.01532 -3.13107 D72 -0.00641 0.00022 0.00092 0.00556 0.00648 0.00007 D73 -3.13703 0.00016 -0.00084 0.00731 0.00649 -3.13054 D74 0.00817 0.00042 0.00242 0.00822 0.01067 0.01884 D75 0.00437 -0.00022 -0.00110 -0.00538 -0.00648 -0.00211 D76 -3.13362 0.00004 0.00215 -0.00446 -0.00230 -3.13591 D77 -3.13919 -0.00058 -0.00384 -0.00712 -0.01095 3.13304 D78 0.00285 -0.00046 -0.00286 -0.00567 -0.00853 -0.00568 D79 0.00398 -0.00008 -0.00049 -0.00181 -0.00230 0.00168 D80 -3.13717 0.00005 0.00049 -0.00036 0.00012 -3.13704 D81 -0.00014 0.00009 0.00087 0.00155 0.00243 0.00229 D82 3.14086 0.00013 0.00058 0.00265 0.00323 -3.13910 D83 3.13778 -0.00018 -0.00248 0.00065 -0.00181 3.13597 D84 -0.00441 -0.00014 -0.00277 0.00175 -0.00101 -0.00542 D85 -0.00106 0.00018 0.00395 -0.00209 0.00187 0.00081 D86 -3.12772 0.00010 0.00321 -0.00275 0.00045 -3.12727 D87 3.13045 0.00006 -0.00001 0.00125 0.00125 3.13171 D88 0.00380 -0.00001 -0.00076 0.00059 -0.00016 0.00363 D89 -2.93917 -0.00003 -0.00342 0.00483 0.00141 -2.93776 D90 0.20560 -0.00007 -0.00401 0.00456 0.00055 0.20615 D91 0.21288 0.00009 0.00066 0.00139 0.00205 0.21493 D92 -2.92554 0.00004 0.00007 0.00113 0.00120 -2.92435 D93 -3.14109 0.00000 -0.00068 0.00126 0.00059 -3.14050 D94 0.00071 -0.00007 0.00020 -0.00242 -0.00222 -0.00150 D95 0.00006 -0.00012 -0.00166 -0.00020 -0.00186 -0.00180 D96 -3.14133 -0.00020 -0.00078 -0.00388 -0.00466 3.13720 D97 3.13926 -0.00001 0.00050 -0.00117 -0.00068 3.13858 D98 -0.00254 0.00007 -0.00040 0.00254 0.00214 -0.00040 D99 -0.00174 -0.00005 0.00078 -0.00226 -0.00147 -0.00321 D100 3.13964 0.00002 -0.00011 0.00146 0.00135 3.14100 D101 -3.12964 -0.00005 0.00036 -0.00176 -0.00141 -3.13104 D102 0.02413 -0.00003 0.00223 -0.00448 -0.00225 0.02188 D103 0.00879 -0.00000 0.00094 -0.00149 -0.00055 0.00824 D104 -3.12062 0.00002 0.00281 -0.00421 -0.00140 -3.12202 D105 3.13173 0.00005 -0.00077 0.00244 0.00168 3.13341 D106 -0.00706 0.00003 -0.00241 0.00480 0.00239 -0.00467 D107 -0.00676 0.00000 -0.00135 0.00220 0.00085 -0.00592 D108 3.13763 -0.00001 -0.00299 0.00456 0.00156 3.13919 D109 -0.00473 -0.00001 0.00012 -0.00035 -0.00024 -0.00496 D110 -3.14059 0.00002 0.00079 -0.00094 -0.00015 -3.14074 D111 3.12487 -0.00002 -0.00174 0.00235 0.00061 3.12548 D112 -0.01099 0.00000 -0.00107 0.00177 0.00070 -0.01029 D113 0.00071 0.00000 0.00070 -0.00104 -0.00034 0.00037 D114 -3.13812 -0.00002 -0.00036 0.00010 -0.00026 -3.13838 D115 3.13946 0.00002 0.00236 -0.00341 -0.00106 3.13841 D116 0.00064 -0.00001 0.00130 -0.00226 -0.00097 -0.00033 D117 -0.00146 0.00001 -0.00077 0.00152 0.00075 -0.00071 D118 -3.14127 0.00004 0.00035 0.00033 0.00068 -3.14059 D119 3.13441 -0.00001 -0.00142 0.00207 0.00065 3.13506 D120 -0.00539 0.00002 -0.00030 0.00088 0.00058 -0.00481 D121 0.00346 -0.00001 0.00037 -0.00082 -0.00046 0.00300 D122 -3.13992 -0.00004 -0.00076 0.00037 -0.00039 -3.14031 D123 -3.14089 0.00002 0.00143 -0.00198 -0.00055 -3.14144 D124 -0.00109 -0.00001 0.00030 -0.00078 -0.00048 -0.00157 Item Value Threshold Converged? Maximum Force 0.002292 0.000002 NO RMS Force 0.000463 0.000001 NO Maximum Displacement 0.378681 0.000006 NO RMS Displacement 0.057956 0.000004 NO Predicted change in Energy=-2.879129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781714 -1.689697 2.598130 2 9 0 -3.572337 -0.936614 1.768587 3 9 0 -6.978836 -0.956740 -1.435534 4 8 0 -0.806770 0.261718 -1.246996 5 7 0 -2.154646 2.015956 0.724898 6 7 0 1.564230 -1.044502 0.247842 7 7 0 -1.878105 2.744041 -0.383046 8 7 0 -3.719525 3.540685 0.639205 9 7 0 8.654656 0.955978 -1.684803 10 6 0 -1.512873 -0.209548 -0.124430 11 6 0 -0.872447 -1.567973 0.298495 12 6 0 -1.387129 0.823171 1.023712 13 6 0 -2.993942 -0.426284 -0.471686 14 6 0 -0.820305 -2.554066 -0.873528 15 6 0 0.499096 -1.395257 0.901021 16 6 0 -3.950165 -0.775215 0.480467 17 6 0 -3.452563 -0.262741 -1.779672 18 6 0 2.672627 -0.979916 1.067999 19 6 0 -5.290643 -0.959881 0.190996 20 6 0 -4.788271 -0.438772 -2.123882 21 6 0 -3.258262 2.497596 1.312917 22 6 0 2.436521 -1.296675 2.376950 23 6 0 -5.684955 -0.785346 -1.126384 24 6 0 3.968585 -0.576752 0.487546 25 6 0 -2.844469 3.645441 -0.391573 26 6 0 5.164995 -0.723619 1.201677 27 6 0 4.009004 -0.032583 -0.803310 28 6 0 6.372255 -0.329212 0.648567 29 6 0 5.210292 0.363192 -1.368743 30 6 0 6.397015 0.216798 -0.641039 31 6 0 7.644461 0.625787 -1.219266 32 1 0 -1.519108 -1.983270 1.075097 33 1 0 -0.338165 1.102539 1.137859 34 1 0 -1.756192 0.422342 1.966441 35 1 0 -0.164804 -2.177627 -1.659687 36 1 0 -1.818644 -2.707204 -1.289747 37 1 0 -0.438816 -3.518450 -0.530596 38 1 0 -1.005323 1.208870 -1.342180 39 1 0 -2.732319 0.003173 -2.543227 40 1 0 -5.996682 -1.226841 0.967016 41 1 0 -5.130906 -0.310961 -3.143602 42 1 0 -3.673514 2.069351 2.213644 43 1 0 3.125926 -1.309580 3.208300 44 1 0 -2.912269 4.399928 -1.162208 45 1 0 5.162754 -1.158489 2.194596 46 1 0 3.085293 0.079521 -1.357518 47 1 0 7.292952 -0.447441 1.208292 48 1 0 5.232210 0.785985 -2.366822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.495891 0.000000 3 F 8.776891 4.676647 0.000000 4 O 4.595247 4.263578 6.294012 0.000000 5 N 5.085575 3.437558 6.064421 2.963526 0.000000 6 N 2.559778 5.358043 8.707780 3.092312 4.839837 7 N 5.968257 4.587719 6.389129 2.838327 1.354297 8 N 7.173245 4.619889 5.929122 4.774256 2.186547 9 N 9.344855 12.845511 15.752038 9.496960 11.125252 10 C 3.855945 2.890247 5.670453 1.407419 2.467002 11 C 2.835382 3.138341 6.377182 2.395960 3.830195 12 C 3.673851 2.902898 6.362638 2.410013 1.449520 13 C 5.027480 2.369345 4.133978 2.420366 2.846184 14 C 3.919950 4.143742 6.387081 2.840476 5.022005 15 C 1.745493 4.188029 7.846735 3.010785 4.325476 16 C 5.264168 1.352057 3.588434 3.733670 3.327803 17 C 6.255434 3.613667 3.610355 2.749368 3.626282 18 C 2.533899 6.284288 9.970906 4.359709 5.691708 19 C 6.572705 2.332790 2.344271 4.864693 4.356046 20 C 7.408573 4.108243 2.353867 4.136662 4.590993 21 C 5.958743 3.478517 5.773136 4.190719 1.340042 22 C 1.715159 6.050299 10.163638 5.106908 5.897594 23 C 7.517158 3.587045 1.341298 4.990749 4.872126 24 C 3.981125 7.657419 11.121540 5.149338 6.653753 25 C 7.109939 5.117745 6.273988 4.041479 2.092268 26 C 4.700696 8.758294 12.429073 6.529078 7.830053 27 C 4.973050 8.056591 11.044745 4.845116 6.672519 28 C 6.075019 10.025881 13.527339 7.448540 8.843850 29 C 6.289892 9.416311 12.260568 6.019149 7.833089 30 C 6.757110 10.321077 13.450717 7.229364 8.844979 31 C 8.187263 11.712596 14.710268 8.459115 10.086369 32 H 2.774815 2.406692 6.096365 3.307493 4.064524 33 H 3.344115 3.875027 7.413603 2.571790 2.074722 34 H 3.361653 2.276903 6.383675 3.354606 2.059077 35 H 4.388961 4.990436 6.926171 2.555942 5.218415 36 H 4.786729 3.945102 5.450959 3.136912 5.145865 37 H 3.823998 4.665948 7.081887 3.865008 5.928742 38 H 5.207805 4.568318 6.354639 0.972409 2.499028 39 H 6.453511 4.492279 4.492363 2.335552 3.881449 40 H 6.987234 2.569864 2.609565 5.835482 5.033448 41 H 8.356284 5.191356 2.597955 4.756388 5.407214 42 H 5.841860 3.040417 5.779177 4.843736 2.127481 43 H 2.451963 6.861384 11.126360 6.146928 6.716465 44 H 8.054141 6.124045 6.730942 4.643824 3.133446 45 H 4.431538 8.748286 12.674255 7.035393 8.110576 46 H 4.907521 7.424897 10.117639 3.897893 5.961812 47 H 6.772819 10.890718 14.523538 8.493341 9.775434 48 H 7.112430 9.878714 12.369884 6.164263 8.101679 6 7 8 9 10 6 N 0.000000 7 N 5.157592 0.000000 8 N 7.006795 2.251769 0.000000 9 N 7.616507 10.762472 12.853096 0.000000 10 C 3.210031 2.987301 4.417771 10.352385 0.000000 11 C 2.492786 4.479878 5.858355 10.053333 1.560233 12 C 3.577807 2.431001 3.601777 10.401497 1.549372 13 C 4.655840 3.362128 4.182988 11.792885 1.536595 14 C 3.036817 5.424892 6.916635 10.136738 2.556866 15 C 1.297761 4.943046 6.498372 8.872878 2.550583 16 C 5.525865 4.174237 4.324973 12.906082 2.574154 17 C 5.467191 3.670181 4.515339 12.168773 2.550500 18 C 1.380353 6.056613 7.840875 6.863692 4.419703 19 C 6.855631 5.068922 4.787943 14.200722 3.864458 20 C 6.807809 4.650793 4.961144 13.522219 3.844292 21 C 6.077605 2.200422 1.324645 12.380652 3.527178 22 C 2.314646 6.523877 8.019770 7.761282 4.799632 23 C 7.382841 5.244161 5.069000 14.455742 4.329170 24 C 2.461132 6.780073 8.722576 5.387729 5.527725 25 C 6.468466 1.321535 1.356171 11.880048 4.087231 26 C 3.738753 8.008825 9.870935 4.830170 6.827647 27 C 2.847072 6.522601 8.635928 4.830773 5.566267 28 C 4.877430 8.864398 10.808340 3.507946 7.923831 29 C 4.229506 7.542242 9.688651 3.509264 6.861290 30 C 5.073144 8.656277 10.725280 2.594759 7.938198 31 C 6.473908 9.791095 11.878162 1.160278 9.260304 32 H 3.327553 4.960093 5.962039 10.943569 2.141259 33 H 3.003502 2.716449 4.198430 9.426544 2.166769 34 H 4.016269 3.305335 3.916669 11.045457 2.197779 35 H 2.812863 5.365448 7.114777 9.359647 2.836836 36 H 4.070945 5.526456 6.809576 11.102477 2.773038 37 H 3.276977 6.427450 7.871650 10.200193 3.502484 38 H 3.769411 2.009587 4.090250 9.669361 1.937119 39 H 5.229534 3.592830 4.859676 11.458968 2.717145 40 H 7.597227 5.878201 5.293601 15.048540 4.725535 41 H 7.540876 5.247325 5.580036 13.920307 4.713368 42 H 6.402688 3.228234 2.155412 12.977721 3.915142 43 H 3.357599 7.373597 8.774139 7.722827 5.816839 44 H 7.188122 2.102035 2.152917 12.080051 4.927734 45 H 4.092947 8.452672 10.168400 5.631526 7.130383 46 H 2.480775 5.717044 7.891268 5.647397 4.769403 47 H 5.839281 9.840031 11.726196 3.491965 8.909282 48 H 4.862224 7.637142 9.836571 3.493879 7.177434 11 12 13 14 15 11 C 0.000000 12 C 2.551158 0.000000 13 C 2.529302 2.525707 0.000000 14 C 1.532559 3.914913 3.068164 0.000000 15 C 1.507978 2.914502 3.876150 2.496534 0.000000 16 C 3.183383 3.069056 1.393812 3.846250 4.511900 17 C 3.560815 3.647490 1.395675 3.605558 4.907577 18 C 3.674983 4.442377 5.898062 4.295119 2.219151 19 C 4.461142 4.371511 2.449226 4.864007 5.849338 20 C 4.740958 4.802876 2.439166 4.667185 6.166130 21 C 4.821827 2.527544 3.435658 6.020255 5.426021 22 C 3.916995 4.576604 6.193725 4.770068 2.437561 23 C 5.079667 5.067696 2.792688 5.182386 6.536424 24 C 4.945083 5.561559 7.029903 5.356842 3.588630 25 C 5.616471 3.477367 4.075255 6.539374 6.185375 26 C 6.162741 6.734580 8.334074 6.593999 4.723570 27 C 5.234497 5.760953 7.021839 5.448397 4.132927 28 C 7.358178 7.853456 9.433452 7.681124 5.974461 29 C 6.596120 7.032879 8.290804 6.717420 5.517187 30 C 7.544084 7.983231 9.414472 7.734432 6.305721 31 C 8.924904 9.308036 10.716405 9.048937 7.722466 32 H 1.092590 2.810012 2.644216 2.147388 2.109314 33 H 2.849846 1.091514 3.461370 4.201059 2.645011 34 H 2.743064 1.088857 2.862979 4.219042 3.086278 35 H 2.169543 4.207078 3.533068 1.090612 2.758640 36 H 2.171555 4.242858 2.693166 1.092416 3.448563 37 H 2.163282 4.707955 4.011686 1.092324 2.727115 38 H 3.228053 2.427341 2.717736 3.796519 3.751893 39 H 3.742059 3.899358 2.131705 3.603216 4.925495 40 H 5.178907 5.045170 3.424501 5.651904 6.498296 41 H 5.618058 5.715647 3.423310 5.363398 7.016523 42 H 4.974323 2.862945 3.728405 6.248793 5.580067 43 H 4.951839 5.448735 7.195504 5.812297 3.497300 44 H 6.473821 4.460660 4.876045 7.267578 7.034095 45 H 6.339284 6.942544 8.612599 6.867169 4.845524 46 H 4.595686 5.121117 6.164222 4.735370 3.736896 47 H 8.291989 8.774528 10.423193 8.636943 6.866532 48 H 7.064833 7.437255 8.528230 7.072397 6.151340 16 17 18 19 20 16 C 0.000000 17 C 2.370330 0.000000 18 C 6.651953 6.792756 0.000000 19 C 1.383754 2.783536 8.011442 0.000000 20 C 2.756492 1.390534 8.133016 2.425406 0.000000 21 C 3.447172 4.149858 6.879573 4.164544 4.772293 22 C 6.682689 7.282022 1.367273 8.037468 8.555181 23 C 2.364649 2.384003 8.643052 1.386158 1.385336 24 C 7.921240 7.766101 1.476134 9.271895 9.138989 25 C 4.639528 4.191717 7.345926 5.247108 4.843559 26 C 9.143793 9.130343 2.509075 10.507029 10.498000 27 C 8.096169 7.528694 2.486994 9.398508 8.905108 28 C 10.333418 10.120663 3.779759 11.688896 11.500253 29 C 9.414326 8.695155 3.765819 10.698268 10.059058 30 C 10.454951 9.926763 4.268957 11.776171 11.302177 31 C 11.802002 11.146636 5.703420 13.108016 12.510973 32 H 2.779032 3.853333 4.310152 4.006674 4.827667 33 H 4.123673 4.480564 3.661471 5.447675 5.728704 34 H 2.907882 4.168978 4.731593 4.189879 5.163890 35 H 4.569024 3.806645 4.114098 5.584099 4.961406 36 H 3.377813 2.980791 5.358546 4.159388 3.828871 37 H 4.569153 4.608958 4.322123 5.532377 5.562440 38 H 3.991332 2.888948 4.911931 5.041634 4.199581 39 H 3.351382 1.082811 6.574258 3.866325 2.144319 40 H 2.151495 3.866048 8.673414 1.082574 3.411006 41 H 3.839733 2.163207 8.892706 3.400905 1.083310 42 H 3.342453 4.629691 7.133305 3.985280 5.132981 43 H 7.602479 8.321793 2.212475 8.947907 9.582535 44 H 5.527903 4.734308 8.068929 6.017921 5.277994 45 H 9.280648 9.529997 2.738948 10.645532 10.871529 46 H 7.321642 6.560406 2.678775 8.581058 7.927734 47 H 11.271418 11.154737 4.653022 12.635045 12.532335 48 H 9.739631 8.767546 4.633343 10.969089 10.097975 21 22 23 24 25 21 C 0.000000 22 C 6.925260 0.000000 23 C 4.755705 8.859637 0.000000 24 C 7.896846 2.536801 9.789745 0.000000 25 C 2.096201 7.744552 5.314149 8.063341 0.000000 26 C 9.018862 3.025596 11.097076 1.401053 9.261676 27 C 7.980813 3.766257 9.728507 1.401451 7.788933 28 C 10.058781 4.406052 12.195688 2.421742 10.090974 29 C 9.135830 4.947645 10.958297 2.423044 8.752554 30 C 10.111595 5.204265 12.133171 2.792973 9.860165 31 C 11.348348 6.614475 13.404225 4.227455 10.946280 32 H 4.812419 4.220573 4.861668 5.695461 5.965743 33 H 3.240957 3.871751 6.105659 4.668085 3.884209 34 H 2.643859 4.549987 5.143855 5.996532 4.139196 35 H 6.345359 4.882357 5.717947 4.925273 6.534283 36 H 5.994690 5.791433 4.320715 6.417914 6.497318 37 H 6.894971 4.653781 5.945316 5.395868 7.558295 38 H 3.712962 5.652962 5.091406 5.592504 3.197341 39 H 4.622620 7.253597 3.368570 7.377264 4.231822 40 H 4.635734 8.550539 2.162040 9.997953 5.959979 41 H 5.590648 9.418815 2.145035 9.800848 5.334284 42 H 1.080341 6.977773 4.832284 8.269398 3.155714 43 H 7.671044 1.080086 9.833408 2.941022 8.553182 44 H 3.140831 8.578256 5.880147 8.650733 1.080613 45 H 9.222680 2.735817 11.350811 2.162978 9.689253 46 H 7.295136 4.032503 8.815819 2.148293 6.986481 47 H 10.955013 5.066743 13.190563 3.404059 11.048917 48 H 9.410537 5.886996 11.099200 3.406056 8.792658 26 27 28 29 30 26 C 0.000000 27 C 2.415330 0.000000 28 C 1.385267 2.789425 0.000000 29 C 2.791105 1.385441 2.428810 0.000000 30 C 2.407874 2.406474 1.400651 1.399748 0.000000 31 C 3.718819 3.717932 2.453433 2.452851 1.434483 32 H 6.802939 6.155779 8.074122 7.534127 8.393475 33 H 5.798594 4.894335 6.878884 6.133112 7.022226 34 H 7.056977 6.412173 8.268814 7.723915 8.562475 35 H 6.221600 4.770248 7.174804 5.952484 7.058922 36 H 7.675482 6.430529 8.746584 7.670692 8.744579 37 H 6.497273 5.657627 7.612644 6.905220 7.790562 38 H 6.948277 5.193752 7.794705 6.272938 7.501360 39 H 8.770411 6.962329 9.653564 8.037046 9.327845 40 H 11.175480 10.231034 12.405553 11.557693 12.580686 41 H 11.182903 9.438878 12.112125 10.514038 11.808230 42 H 9.324376 8.517113 10.446053 9.729670 10.629991 43 H 2.920221 4.301577 4.248765 5.300195 5.277050 44 H 9.852963 8.226784 10.575729 9.072700 10.219244 45 H 1.083976 3.403857 2.130915 3.874939 3.384618 46 H 3.394065 1.083030 3.872410 2.143879 3.391119 47 H 2.145815 3.873367 1.083953 3.411116 2.159617 48 H 3.875256 2.147290 3.411149 1.084157 2.158488 31 32 33 34 35 31 C 0.000000 32 H 9.800116 0.000000 33 H 8.337005 3.304661 0.000000 34 H 9.927860 2.576367 1.777644 0.000000 35 H 8.308894 3.057934 4.314604 4.737210 0.000000 36 H 10.033153 2.491243 4.753865 4.516715 1.775527 37 H 9.109794 2.470235 4.914002 4.847733 1.774185 38 H 8.670286 4.036949 2.570409 3.482729 3.503662 39 H 10.479413 4.302337 4.526697 4.633102 3.482624 40 H 13.938897 4.542306 6.121603 4.658370 6.466403 41 H 12.953400 5.799924 6.580218 6.167573 5.508958 42 H 11.914919 4.728793 3.635463 2.539659 6.734282 43 H 6.615599 5.155652 4.701591 5.326992 5.939672 44 H 11.211242 6.905914 4.773792 5.190968 7.145648 45 H 4.582245 6.825014 6.040616 7.100908 6.654097 46 H 4.593858 5.601182 4.358158 5.882705 3.968521 47 H 2.677390 8.945888 7.787255 9.122408 8.175389 48 H 2.676099 8.068201 6.588783 8.230867 6.197644 36 37 38 39 40 36 H 0.000000 37 H 1.771540 0.000000 38 H 3.999984 4.829819 0.000000 39 H 3.122844 4.659685 2.424611 0.000000 40 H 4.973978 6.195497 6.014877 4.948819 0.000000 41 H 4.488857 6.255516 4.751362 2.492458 4.299487 42 H 6.207235 7.015528 4.528084 5.270936 4.220909 43 H 6.828949 5.618348 6.642038 8.313989 9.394263 44 H 7.191913 8.319712 3.721785 4.612055 6.760750 45 H 7.954815 6.661357 7.493887 9.280549 11.226960 46 H 5.640837 5.103778 4.243678 5.937706 9.465322 47 H 9.714316 8.499122 8.837966 10.713684 13.314656 48 H 7.942103 7.352579 6.335262 8.004851 11.885031 41 42 43 44 45 41 H 0.000000 42 H 6.040692 0.000000 43 H 10.465140 7.657603 0.000000 44 H 5.571423 4.172225 9.389335 0.000000 45 H 11.626439 9.407387 2.280152 10.361955 0.000000 46 H 8.417155 7.898993 4.772625 7.394242 4.297211 47 H 13.164721 11.296386 4.701853 11.543950 2.452780 48 H 10.449921 10.096514 6.317421 8.991341 4.959066 46 47 48 46 H 0.000000 47 H 4.956356 0.000000 48 H 2.475285 4.306906 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2844070 0.0623303 0.0595130 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.5342108066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.4920409199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.003744 0.012075 0.004066 Rot= 1.000000 -0.000457 -0.000104 0.000654 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1513 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2875 1259. Error on total polarization charges = 0.01051 SCF Done: E(RwB97XD) = -1794.99630609 A.U. after 11 cycles NFock= 11 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 -0.000396802 -0.000056627 0.000037124 2 9 -0.000111825 -0.000704602 0.000224329 3 9 0.000105468 -0.000055357 0.000080371 4 8 -0.000015977 -0.000342259 0.000433900 5 7 0.000740061 0.000986566 -0.000810566 6 7 0.000408287 0.000290539 0.000234564 7 7 0.001133747 -0.001302751 -0.000616045 8 7 -0.000953311 0.000383367 0.000615204 9 7 -0.000548185 -0.000119436 0.000155798 10 6 -0.000089190 -0.000082769 0.000165766 11 6 -0.000124514 0.000852009 -0.000840290 12 6 0.000610551 0.000174415 -0.000142053 13 6 -0.000120858 0.000373809 -0.000492100 14 6 0.000136673 0.000164267 0.000084645 15 6 0.000575435 0.000167642 0.000000341 16 6 0.000103000 -0.000113065 -0.000343595 17 6 0.000357871 -0.000375512 0.000474528 18 6 -0.000397909 -0.000144330 -0.000779148 19 6 -0.000203338 0.000002388 -0.000277658 20 6 -0.000205244 -0.000141105 0.000244530 21 6 0.000002195 0.001606394 -0.001611789 22 6 -0.000157479 0.000027670 0.000193425 23 6 -0.000050224 0.000134404 -0.000064823 24 6 -0.000053272 0.000178822 -0.000400359 25 6 -0.000360907 -0.001709520 0.002429279 26 6 -0.000354759 0.000193272 -0.000536390 27 6 -0.000357718 -0.000443386 0.000972983 28 6 -0.000312777 0.000246825 -0.000643706 29 6 0.000421133 -0.000176761 0.000689410 30 6 0.000010075 -0.000018031 0.000122359 31 6 0.001095879 0.000191254 -0.000261215 32 1 -0.000719943 -0.000108627 0.000503572 33 1 0.000161296 -0.000077466 -0.000161840 34 1 0.000238523 0.000086425 -0.000142253 35 1 0.000056840 0.000172648 0.000049892 36 1 -0.000049195 0.000027772 0.000027960 37 1 0.000133322 -0.000077061 -0.000021740 38 1 -0.000417813 -0.000255010 0.000214072 39 1 0.000317833 0.000125498 0.000085261 40 1 0.000034036 0.000040078 -0.000106107 41 1 0.000006647 0.000002286 0.000160548 42 1 -0.000229603 0.000116033 -0.000133496 43 1 -0.000166583 0.000070434 -0.000074054 44 1 -0.000053818 -0.000103655 0.000246730 45 1 -0.000047167 -0.000120005 0.000077087 46 1 -0.000419939 -0.000141837 0.000043220 47 1 0.000112440 0.000090738 -0.000216389 48 1 0.000157040 -0.000036383 0.000108717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429279 RMS 0.000483975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979732 RMS 0.000436506 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= -1.08D-04 DEPred=-2.88D-04 R= 3.75D-01 Trust test= 3.75D-01 RLast= 2.17D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00678 0.00704 Eigenvalues --- 0.01046 0.01089 0.01244 0.01445 0.01610 Eigenvalues --- 0.01615 0.01692 0.01704 0.01726 0.01791 Eigenvalues --- 0.01999 0.02092 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02275 Eigenvalues --- 0.02279 0.02289 0.02291 0.02378 0.02471 Eigenvalues --- 0.02518 0.02564 0.02596 0.03740 0.04603 Eigenvalues --- 0.04816 0.05165 0.05394 0.05595 0.05674 Eigenvalues --- 0.05841 0.06437 0.07024 0.09151 0.12613 Eigenvalues --- 0.13852 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16123 0.16840 Eigenvalues --- 0.17040 0.18299 0.20108 0.21495 0.22000 Eigenvalues --- 0.22254 0.22529 0.23325 0.23635 0.23854 Eigenvalues --- 0.23921 0.24394 0.24629 0.24697 0.24847 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25993 0.26240 0.27944 0.28901 0.29183 Eigenvalues --- 0.29676 0.30243 0.32029 0.32663 0.34493 Eigenvalues --- 0.34501 0.34533 0.34596 0.34777 0.35055 Eigenvalues --- 0.35169 0.35383 0.35483 0.35492 0.35572 Eigenvalues --- 0.35626 0.35666 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38323 0.40162 0.41941 0.42517 Eigenvalues --- 0.42864 0.43123 0.44450 0.45716 0.46121 Eigenvalues --- 0.46795 0.47005 0.47281 0.47478 0.47766 Eigenvalues --- 0.47837 0.48226 0.48444 0.49786 0.51807 Eigenvalues --- 0.52737 0.52986 0.55193 0.56118 0.59694 Eigenvalues --- 0.61268 0.65035 1.28014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.24122743D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29975 0.33240 0.36786 Iteration 1 RMS(Cart)= 0.03296337 RMS(Int)= 0.00020713 Iteration 2 RMS(Cart)= 0.00038512 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29850 -0.00020 0.00274 -0.00341 -0.00067 3.29783 R2 3.24118 0.00002 0.00257 -0.00278 -0.00020 3.24098 R3 2.55502 0.00027 0.00277 -0.00287 -0.00011 2.55491 R4 2.53469 -0.00011 -0.00355 0.00386 0.00031 2.53500 R5 2.65964 -0.00093 -0.00381 0.00307 -0.00074 2.65890 R6 1.83759 -0.00019 -0.00029 0.00027 -0.00002 1.83757 R7 2.55925 -0.00158 -0.00142 0.00002 -0.00140 2.55785 R8 2.73920 -0.00018 -0.00201 0.00227 0.00026 2.73945 R9 2.53231 0.00074 0.00271 -0.00218 0.00052 2.53283 R10 2.45241 -0.00043 -0.00304 0.00302 -0.00002 2.45240 R11 2.60849 -0.00102 -0.00198 0.00100 -0.00098 2.60751 R12 2.49734 0.00047 0.00073 -0.00033 0.00041 2.49775 R13 2.50322 -0.00162 -0.00425 0.00323 -0.00102 2.50220 R14 2.56279 -0.00063 -0.00169 0.00107 -0.00063 2.56217 R15 2.19261 -0.00057 -0.00086 0.00071 -0.00014 2.19246 R16 2.94841 -0.00160 -0.00031 -0.00296 -0.00326 2.94515 R17 2.92789 -0.00006 -0.00024 -0.00025 -0.00049 2.92740 R18 2.90374 -0.00012 -0.00085 0.00091 0.00006 2.90380 R19 2.89612 -0.00029 -0.00058 0.00016 -0.00042 2.89569 R20 2.84967 -0.00047 -0.00115 0.00032 -0.00083 2.84884 R21 2.06470 0.00083 0.00197 -0.00127 0.00070 2.06540 R22 2.06266 0.00012 0.00037 -0.00020 0.00017 2.06283 R23 2.05764 -0.00024 0.00027 -0.00034 -0.00008 2.05757 R24 2.63392 0.00024 -0.00096 0.00139 0.00044 2.63436 R25 2.63744 -0.00079 -0.00098 0.00027 -0.00071 2.63673 R26 2.06096 0.00005 -0.00036 0.00056 0.00019 2.06115 R27 2.06437 0.00003 0.00027 -0.00028 -0.00001 2.06436 R28 2.06419 0.00011 0.00027 -0.00012 0.00014 2.06434 R29 2.61492 0.00019 -0.00031 0.00059 0.00028 2.61520 R30 2.62773 0.00011 -0.00050 0.00066 0.00016 2.62789 R31 2.04622 0.00018 0.00039 -0.00025 0.00014 2.04636 R32 2.58377 0.00033 -0.00000 0.00039 0.00039 2.58416 R33 2.78949 -0.00036 -0.00051 -0.00003 -0.00053 2.78896 R34 2.61946 -0.00034 0.00026 -0.00071 -0.00044 2.61902 R35 2.04577 -0.00011 -0.00021 0.00006 -0.00014 2.04562 R36 2.61791 -0.00033 0.00005 -0.00046 -0.00041 2.61749 R37 2.04716 -0.00015 -0.00018 -0.00004 -0.00022 2.04694 R38 2.04155 -0.00007 0.00021 -0.00038 -0.00016 2.04139 R39 2.04107 -0.00016 -0.00034 0.00012 -0.00022 2.04085 R40 2.64761 -0.00039 -0.00165 0.00138 -0.00027 2.64733 R41 2.64836 -0.00121 -0.00165 0.00033 -0.00132 2.64704 R42 2.04206 -0.00024 -0.00037 0.00001 -0.00036 2.04171 R43 2.61777 0.00034 0.00015 0.00025 0.00039 2.61817 R44 2.04842 0.00012 0.00086 -0.00078 0.00008 2.04850 R45 2.61810 0.00054 0.00041 0.00017 0.00058 2.61868 R46 2.04663 0.00032 0.00073 -0.00031 0.00042 2.04705 R47 2.64685 -0.00077 -0.00138 0.00061 -0.00077 2.64607 R48 2.04837 -0.00003 0.00022 -0.00029 -0.00007 2.04831 R49 2.64514 -0.00036 -0.00097 0.00065 -0.00032 2.64482 R50 2.04876 -0.00011 0.00013 -0.00033 -0.00020 2.04856 R51 2.71078 0.00054 0.00148 -0.00091 0.00057 2.71135 A1 1.56298 -0.00048 -0.00206 0.00139 -0.00068 1.56230 A2 1.87736 -0.00079 0.00019 -0.00238 -0.00220 1.87516 A3 2.09777 -0.00058 -0.00141 0.00068 -0.00073 2.09704 A4 1.91126 0.00026 -0.00094 0.00125 0.00030 1.91156 A5 2.26709 0.00031 0.00210 -0.00201 0.00010 2.26719 A6 1.95265 -0.00016 0.00154 -0.00235 -0.00081 1.95183 A7 1.79534 -0.00155 -0.00233 -0.00080 -0.00314 1.79220 A8 1.79539 -0.00166 -0.00231 -0.00192 -0.00423 1.79115 A9 1.87738 0.00054 0.00025 -0.00253 -0.00228 1.87511 A10 1.90408 -0.00068 -0.00157 -0.00075 -0.00232 1.90176 A11 1.92895 -0.00040 -0.00048 0.00043 -0.00005 1.92891 A12 1.92425 -0.00044 0.00045 -0.00125 -0.00081 1.92345 A13 1.91143 -0.00059 -0.00334 0.00455 0.00122 1.91265 A14 1.91740 0.00154 0.00458 -0.00052 0.00406 1.92146 A15 1.94644 0.00025 -0.00242 0.00264 0.00023 1.94667 A16 1.96267 -0.00045 -0.00254 -0.00004 -0.00256 1.96011 A17 1.85529 -0.00007 0.00010 0.00026 0.00035 1.85564 A18 1.92657 0.00003 -0.00111 0.00059 -0.00050 1.92607 A19 1.89562 0.00009 0.00447 -0.00250 0.00197 1.89759 A20 1.87323 0.00017 0.00199 -0.00124 0.00075 1.87398 A21 1.93130 0.00003 0.00137 -0.00142 -0.00005 1.93125 A22 1.89632 -0.00005 0.00010 -0.00031 -0.00021 1.89610 A23 1.87751 0.00013 0.00202 -0.00112 0.00090 1.87841 A24 1.90296 -0.00032 -0.00468 0.00332 -0.00136 1.90159 A25 1.94842 0.00019 0.00003 0.00083 0.00087 1.94929 A26 1.90647 0.00001 0.00126 -0.00140 -0.00013 1.90634 A27 2.14384 0.00127 0.00265 -0.00096 0.00171 2.14554 A28 2.10830 -0.00123 -0.00260 0.00105 -0.00153 2.10677 A29 2.03097 -0.00004 0.00000 -0.00014 -0.00013 2.03084 A30 1.92797 -0.00028 -0.00511 0.00466 -0.00045 1.92751 A31 1.92888 -0.00003 0.00010 -0.00011 -0.00001 1.92887 A32 1.91756 0.00011 0.00134 -0.00103 0.00032 1.91788 A33 1.89971 0.00012 0.00151 -0.00151 0.00001 1.89972 A34 1.89772 0.00005 0.00088 -0.00102 -0.00015 1.89757 A35 1.89128 0.00003 0.00141 -0.00112 0.00029 1.89157 A36 1.98457 0.00054 0.00053 0.00056 0.00110 1.98566 A37 2.11347 -0.00023 0.00144 -0.00216 -0.00070 2.11277 A38 2.18504 -0.00031 -0.00191 0.00153 -0.00035 2.18469 A39 2.08173 0.00049 0.00024 0.00066 0.00091 2.08264 A40 2.04213 -0.00031 -0.00021 -0.00042 -0.00063 2.04151 A41 2.15928 -0.00017 -0.00001 -0.00024 -0.00026 2.15902 A42 2.13270 0.00012 -0.00029 0.00052 0.00022 2.13292 A43 2.06129 -0.00036 -0.00418 0.00396 -0.00022 2.06107 A44 2.08917 0.00024 0.00447 -0.00448 0.00000 2.08917 A45 2.00349 0.00007 -0.00065 0.00087 0.00021 2.00371 A46 2.07614 -0.00074 -0.00319 0.00184 -0.00134 2.07480 A47 2.20351 0.00067 0.00382 -0.00272 0.00110 2.20460 A48 2.04606 0.00011 0.00100 -0.00081 0.00019 2.04625 A49 2.11150 -0.00001 0.00067 -0.00073 -0.00006 2.11144 A50 2.12561 -0.00010 -0.00167 0.00154 -0.00013 2.12549 A51 2.06596 0.00010 0.00141 -0.00138 0.00003 2.06600 A52 2.11986 -0.00001 0.00113 -0.00123 -0.00009 2.11976 A53 2.09736 -0.00009 -0.00254 0.00260 0.00006 2.09742 A54 1.92477 0.00097 0.00221 0.00017 0.00239 1.92716 A55 2.14115 -0.00023 -0.00056 0.00031 -0.00025 2.14091 A56 2.21722 -0.00074 -0.00163 -0.00053 -0.00215 2.21507 A57 1.92106 0.00004 0.00064 -0.00047 0.00018 1.92124 A58 2.11044 -0.00008 0.00131 -0.00183 -0.00051 2.10993 A59 2.25160 0.00004 -0.00196 0.00231 0.00034 2.25194 A60 2.06845 -0.00002 0.00067 -0.00077 -0.00010 2.06835 A61 2.08334 0.00015 0.00145 -0.00129 0.00016 2.08350 A62 2.13139 -0.00012 -0.00212 0.00206 -0.00006 2.13133 A63 2.11840 0.00080 0.00301 -0.00148 0.00153 2.11993 A64 2.08698 -0.00066 -0.00304 0.00188 -0.00115 2.08583 A65 2.07780 -0.00014 0.00002 -0.00040 -0.00037 2.07743 A66 1.99790 0.00198 0.00336 0.00127 0.00463 2.00253 A67 2.12553 -0.00088 -0.00099 -0.00102 -0.00201 2.12352 A68 2.15974 -0.00110 -0.00238 -0.00023 -0.00261 2.15713 A69 2.10696 0.00014 0.00022 0.00005 0.00026 2.10722 A70 2.10271 -0.00013 -0.00141 0.00124 -0.00017 2.10254 A71 2.07346 -0.00001 0.00117 -0.00127 -0.00010 2.07336 A72 2.10813 -0.00007 -0.00156 0.00153 -0.00003 2.10810 A73 2.07937 -0.00028 -0.00330 0.00271 -0.00059 2.07878 A74 2.09568 0.00034 0.00486 -0.00425 0.00062 2.09630 A75 2.08750 0.00023 0.00147 -0.00109 0.00038 2.08789 A76 2.09787 0.00015 0.00216 -0.00178 0.00038 2.09825 A77 2.09779 -0.00038 -0.00363 0.00286 -0.00076 2.09703 A78 2.08641 0.00044 0.00304 -0.00231 0.00072 2.08713 A79 2.09978 -0.00006 0.00056 -0.00060 -0.00004 2.09974 A80 2.09700 -0.00038 -0.00360 0.00292 -0.00068 2.09632 A81 2.09954 -0.00060 -0.00319 0.00223 -0.00097 2.09857 A82 2.09168 0.00019 0.00080 -0.00043 0.00037 2.09206 A83 2.09196 0.00041 0.00239 -0.00180 0.00059 2.09255 A84 3.13940 0.00021 0.00175 0.00245 0.00420 3.14360 A85 3.14146 -0.00003 -0.00050 0.00003 -0.00048 3.14098 D1 0.00700 0.00000 -0.00023 0.00032 0.00009 0.00709 D2 3.13361 0.00010 0.00736 -0.00413 0.00321 3.13682 D3 -0.00413 -0.00005 -0.00039 -0.00153 -0.00192 -0.00606 D4 3.12522 -0.00005 -0.00094 -0.00049 -0.00142 3.12379 D5 -2.83782 -0.00016 0.00722 -0.00701 0.00022 -2.83761 D6 -0.75056 -0.00076 0.00703 -0.01038 -0.00335 -0.75391 D7 1.35942 0.00046 0.01139 -0.01124 0.00015 1.35957 D8 3.03461 0.00007 -0.00059 0.00183 0.00124 3.03585 D9 0.00826 0.00012 0.00121 0.00262 0.00383 0.01209 D10 -1.04098 0.00038 0.00109 0.00663 0.00772 -1.03327 D11 1.04770 -0.00003 -0.00377 0.00965 0.00588 1.05358 D12 3.10958 0.00003 -0.00110 0.00720 0.00610 3.11568 D13 1.95886 0.00029 -0.00144 0.00596 0.00452 1.96339 D14 -2.23564 -0.00011 -0.00630 0.00898 0.00268 -2.23295 D15 -0.17375 -0.00005 -0.00363 0.00653 0.00291 -0.17085 D16 -0.01464 -0.00013 -0.00105 -0.00278 -0.00384 -0.01847 D17 3.13540 -0.00015 -0.00506 0.00262 -0.00244 3.13296 D18 -3.02632 0.00001 0.00132 -0.00217 -0.00084 -3.02717 D19 0.12371 -0.00001 -0.00268 0.00323 0.00055 0.12426 D20 -0.00774 0.00005 0.00078 0.00101 0.00179 -0.00595 D21 -3.13363 -0.00005 -0.00718 0.00571 -0.00148 -3.13512 D22 0.00452 -0.00009 -0.00112 -0.00228 -0.00340 0.00112 D23 -3.12722 -0.00002 0.00049 -0.00096 -0.00046 -3.12768 D24 0.00061 -0.00009 -0.00108 -0.00166 -0.00274 -0.00213 D25 3.13661 -0.00006 -0.00166 0.00029 -0.00137 3.13524 D26 0.01392 0.00005 0.00034 0.00161 0.00195 0.01587 D27 -3.13658 0.00007 0.00456 -0.00407 0.00049 -3.13608 D28 -0.00904 0.00003 0.00049 0.00009 0.00057 -0.00846 D29 3.13827 -0.00000 0.00107 -0.00190 -0.00083 3.13744 D30 -0.94107 0.00014 0.01849 0.00807 0.02656 -0.91451 D31 1.23393 0.00003 0.01326 0.01086 0.02412 1.25804 D32 -3.00428 -0.00005 0.01436 0.00949 0.02385 -2.98043 D33 -3.01544 0.00089 0.01997 0.01118 0.03116 -2.98428 D34 -0.84045 0.00078 0.01475 0.01397 0.02872 -0.81173 D35 1.20453 0.00070 0.01585 0.01261 0.02845 1.23298 D36 1.15601 -0.00036 0.01615 0.00969 0.02585 1.18185 D37 -2.95218 -0.00046 0.01093 0.01248 0.02341 -2.92878 D38 -0.90720 -0.00055 0.01202 0.01112 0.02314 -0.88406 D39 1.23698 -0.00024 -0.00979 0.00880 -0.00099 1.23599 D40 -0.84770 -0.00000 -0.00781 0.00797 0.00016 -0.84755 D41 -2.95565 0.00008 -0.00629 0.00697 0.00068 -2.95497 D42 -2.98820 -0.00025 -0.01016 0.00454 -0.00562 -2.99382 D43 1.21029 -0.00001 -0.00818 0.00371 -0.00447 1.20583 D44 -0.89765 0.00007 -0.00666 0.00271 -0.00394 -0.90160 D45 -0.88003 -0.00028 -0.01106 0.00906 -0.00200 -0.88203 D46 -2.96472 -0.00004 -0.00907 0.00823 -0.00085 -2.96557 D47 1.21051 0.00004 -0.00756 0.00724 -0.00032 1.21019 D48 -3.03926 -0.00053 -0.03201 -0.00434 -0.03635 -3.07561 D49 0.08830 -0.00024 -0.02248 -0.00857 -0.03105 0.05725 D50 1.17865 -0.00059 -0.02998 -0.00431 -0.03427 1.14437 D51 -1.97697 -0.00029 -0.02045 -0.00853 -0.02898 -2.00595 D52 -0.93723 -0.00064 -0.03130 -0.00533 -0.03664 -0.97387 D53 2.19033 -0.00034 -0.02178 -0.00956 -0.03134 2.15899 D54 1.12287 -0.00019 -0.00152 -0.00488 -0.00641 1.11646 D55 -0.98053 -0.00014 -0.00015 -0.00597 -0.00612 -0.98665 D56 -3.06672 -0.00023 -0.00281 -0.00386 -0.00668 -3.07340 D57 -1.07221 0.00019 0.00437 -0.00723 -0.00286 -1.07507 D58 3.10758 0.00023 0.00575 -0.00832 -0.00257 3.10501 D59 1.02139 0.00014 0.00308 -0.00621 -0.00313 1.01826 D60 -3.12146 -0.00008 -0.00007 -0.00458 -0.00465 -3.12610 D61 1.05833 -0.00004 0.00131 -0.00567 -0.00436 1.05398 D62 -1.02786 -0.00013 -0.00136 -0.00356 -0.00492 -1.03277 D63 1.93194 -0.00017 -0.00349 -0.00082 -0.00431 1.92763 D64 -1.22643 -0.00006 0.00501 -0.00582 -0.00080 -1.22724 D65 -2.16535 -0.00016 -0.00937 0.00307 -0.00630 -2.17165 D66 0.95946 -0.00004 -0.00087 -0.00193 -0.00279 0.95666 D67 -0.10233 0.00006 -0.00343 -0.00034 -0.00377 -0.10610 D68 3.02248 0.00017 0.00507 -0.00534 -0.00027 3.02221 D69 -0.00293 -0.00024 0.00086 -0.00225 -0.00141 -0.00434 D70 3.12821 0.00009 0.00511 -0.00324 0.00186 3.13007 D71 -3.13107 -0.00051 -0.00827 0.00179 -0.00648 -3.13755 D72 0.00007 -0.00018 -0.00402 0.00081 -0.00321 -0.00314 D73 -3.13054 -0.00008 -0.00502 0.00374 -0.00129 -3.13184 D74 0.01884 -0.00019 -0.00610 0.00400 -0.00211 0.01672 D75 -0.00211 0.00021 0.00391 -0.00023 0.00368 0.00157 D76 -3.13591 0.00010 0.00283 0.00003 0.00286 -3.13305 D77 3.13304 0.00036 0.00550 -0.00160 0.00389 3.13694 D78 -0.00568 0.00028 0.00436 -0.00145 0.00291 -0.00278 D79 0.00168 0.00004 0.00133 -0.00064 0.00069 0.00237 D80 -3.13704 -0.00004 0.00019 -0.00049 -0.00030 -3.13734 D81 0.00229 -0.00009 -0.00121 -0.00046 -0.00167 0.00061 D82 -3.13910 -0.00008 -0.00193 0.00082 -0.00111 -3.14021 D83 3.13597 0.00002 -0.00014 -0.00070 -0.00084 3.13513 D84 -0.00542 0.00003 -0.00086 0.00059 -0.00028 -0.00570 D85 0.00081 0.00009 0.00093 0.00246 0.00339 0.00420 D86 -3.12727 0.00010 0.00150 0.00135 0.00285 -3.12442 D87 3.13171 -0.00000 -0.00088 0.00106 0.00019 3.13189 D88 0.00363 0.00000 -0.00031 -0.00005 -0.00036 0.00327 D89 -2.93776 -0.00002 -0.00292 0.00260 -0.00032 -2.93808 D90 0.20615 -0.00005 -0.00266 0.00123 -0.00143 0.20472 D91 0.21493 0.00008 -0.00106 0.00405 0.00299 0.21792 D92 -2.92435 0.00005 -0.00080 0.00268 0.00188 -2.92247 D93 -3.14050 -0.00004 -0.00079 -0.00006 -0.00085 -3.14135 D94 -0.00150 0.00009 0.00167 -0.00012 0.00155 0.00004 D95 -0.00180 0.00004 0.00036 -0.00021 0.00015 -0.00165 D96 3.13720 0.00017 0.00282 -0.00028 0.00255 3.13974 D97 3.13858 0.00007 0.00076 0.00059 0.00134 3.13992 D98 -0.00040 -0.00007 -0.00173 0.00065 -0.00107 -0.00147 D99 -0.00321 0.00006 0.00147 -0.00068 0.00079 -0.00242 D100 3.14100 -0.00008 -0.00101 -0.00061 -0.00163 3.13937 D101 -3.13104 -0.00001 0.00119 -0.00194 -0.00076 -3.13180 D102 0.02188 0.00002 0.00284 -0.00291 -0.00007 0.02181 D103 0.00824 0.00002 0.00092 -0.00057 0.00035 0.00859 D104 -3.12202 0.00005 0.00257 -0.00153 0.00104 -3.12098 D105 3.13341 0.00001 -0.00161 0.00225 0.00064 3.13405 D106 -0.00467 -0.00002 -0.00304 0.00317 0.00013 -0.00454 D107 -0.00592 -0.00002 -0.00136 0.00090 -0.00045 -0.00637 D108 3.13919 -0.00005 -0.00278 0.00183 -0.00096 3.13824 D109 -0.00496 -0.00000 0.00023 -0.00037 -0.00014 -0.00511 D110 -3.14074 0.00002 0.00055 -0.00013 0.00042 -3.14032 D111 3.12548 -0.00004 -0.00141 0.00060 -0.00082 3.12467 D112 -0.01029 -0.00002 -0.00109 0.00084 -0.00026 -0.01055 D113 0.00037 0.00002 0.00064 -0.00029 0.00034 0.00071 D114 -3.13838 -0.00001 -0.00003 -0.00038 -0.00040 -3.13878 D115 3.13841 0.00004 0.00207 -0.00122 0.00085 3.13926 D116 -0.00033 0.00001 0.00141 -0.00130 0.00011 -0.00023 D117 -0.00071 -0.00000 -0.00096 0.00099 0.00003 -0.00069 D118 -3.14059 0.00003 -0.00028 0.00114 0.00086 -3.13973 D119 3.13506 -0.00002 -0.00126 0.00073 -0.00053 3.13453 D120 -0.00481 0.00001 -0.00058 0.00088 0.00030 -0.00451 D121 0.00300 -0.00000 0.00053 -0.00066 -0.00013 0.00287 D122 -3.14031 -0.00003 -0.00016 -0.00080 -0.00096 -3.14127 D123 -3.14144 0.00003 0.00119 -0.00058 0.00062 -3.14082 D124 -0.00157 -0.00000 0.00051 -0.00072 -0.00021 -0.00178 Item Value Threshold Converged? Maximum Force 0.001980 0.000002 NO RMS Force 0.000437 0.000001 NO Maximum Displacement 0.132270 0.000006 NO RMS Displacement 0.032959 0.000004 NO Predicted change in Energy=-1.123628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760806 -1.695969 2.589214 2 9 0 -3.543578 -1.006609 1.766742 3 9 0 -7.001739 -0.947995 -1.380371 4 8 0 -0.821861 0.235384 -1.277932 5 7 0 -2.120050 2.016577 0.698188 6 7 0 1.557813 -1.048644 0.243770 7 7 0 -1.857927 2.726817 -0.423849 8 7 0 -3.669840 3.559739 0.628915 9 7 0 8.645762 0.977646 -1.658545 10 6 0 -1.515512 -0.222394 -0.142583 11 6 0 -0.876771 -1.580055 0.278972 12 6 0 -1.361051 0.817694 0.995008 13 6 0 -3.002606 -0.431751 -0.468070 14 6 0 -0.812726 -2.560690 -0.896742 15 6 0 0.490063 -1.404076 0.890096 16 6 0 -3.942450 -0.808123 0.490259 17 6 0 -3.482418 -0.238729 -1.763979 18 6 0 2.659755 -0.980375 1.071425 19 6 0 -5.287240 -0.988239 0.217712 20 6 0 -4.823421 -0.408294 -2.090753 21 6 0 -3.206791 2.517620 1.301844 22 6 0 2.415084 -1.294968 2.379540 23 6 0 -5.703279 -0.780699 -1.087900 24 6 0 3.957207 -0.572206 0.498574 25 6 0 -2.813374 3.640120 -0.419087 26 6 0 5.150973 -0.713285 1.217993 27 6 0 4.001521 -0.029808 -0.792144 28 6 0 6.359319 -0.314413 0.669960 29 6 0 5.204105 0.370481 -1.352366 30 6 0 6.388318 0.230152 -0.619725 31 6 0 7.637128 0.642792 -1.193145 32 1 0 -1.527637 -1.999285 1.050454 33 1 0 -0.307210 1.086319 1.089127 34 1 0 -1.718285 0.428619 1.947125 35 1 0 -0.156242 -2.176025 -1.678228 36 1 0 -1.808112 -2.718686 -1.318174 37 1 0 -0.425866 -3.523976 -0.556512 38 1 0 -1.016521 1.183050 -1.375902 39 1 0 -2.774794 0.046312 -2.532523 40 1 0 -5.979910 -1.277584 0.997641 41 1 0 -5.182501 -0.256392 -3.101346 42 1 0 -3.609468 2.103877 2.214872 43 1 0 3.097822 -1.302680 3.216288 44 1 0 -2.887817 4.387197 -1.196037 45 1 0 5.146129 -1.147761 2.211121 46 1 0 3.079578 0.076937 -1.350774 47 1 0 7.278138 -0.428494 1.233550 48 1 0 5.229074 0.791684 -2.350930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436146 0.000000 3 F 8.750667 4.676177 0.000000 4 O 4.603235 4.268528 6.292994 0.000000 5 N 5.065403 3.508260 6.077827 2.960236 0.000000 6 N 2.560344 5.324040 8.712858 3.102765 4.809236 7 N 5.957964 4.645274 6.393589 2.830217 1.353557 8 N 7.148137 4.707667 5.954699 4.774766 2.188150 9 N 9.346882 12.816000 15.767998 9.504299 11.069611 10 C 3.849125 2.893712 5.670740 1.407029 2.466851 11 C 2.834134 3.107114 6.377158 2.392234 3.828478 12 C 3.655444 2.947385 6.370042 2.407502 1.449655 13 C 5.010838 2.370126 4.134231 2.420041 2.851907 14 C 3.921178 4.119086 6.413935 2.821952 5.020385 15 C 1.745138 4.146896 7.841564 3.018165 4.307016 16 C 5.226327 1.352001 3.588602 3.735436 3.367982 17 C 6.251303 3.613776 3.610517 2.745832 3.606206 18 C 2.534120 6.242234 9.967788 4.372550 5.653986 19 C 6.534812 2.332422 2.344140 4.865575 4.392137 20 C 7.398905 4.108072 2.353930 4.133701 4.578909 21 C 5.929037 3.570678 5.797102 4.189480 1.340318 22 C 1.715051 5.997025 10.145633 5.118290 5.861801 23 C 7.492882 3.586687 1.341464 4.989667 4.884096 24 C 3.981281 7.619628 11.125203 5.162137 6.608683 25 C 7.092142 5.186823 6.286276 4.036827 2.089233 26 C 4.703135 8.716787 12.429601 6.542504 7.783965 27 C 4.971107 8.026864 11.057160 4.855031 6.624379 28 C 6.077465 9.987463 13.532300 7.460959 8.793976 29 C 6.288814 9.388672 12.276880 6.027939 7.781880 30 C 6.758411 10.289186 13.463292 7.240162 8.793209 31 C 8.189008 11.682878 14.726237 8.469218 10.033292 32 H 2.774302 2.358494 6.081111 3.303520 4.074578 33 H 3.336472 3.913258 7.419809 2.567475 2.074753 34 H 3.327468 2.328972 6.393917 3.352896 2.059822 35 H 4.391183 4.970855 6.961150 2.533412 5.204018 36 H 4.786750 3.931890 5.487529 3.114617 5.156136 37 H 3.826930 4.631930 7.110311 3.848382 5.928090 38 H 5.212465 4.588773 6.353283 0.972400 2.492869 39 H 6.462832 4.492588 4.492567 2.328883 3.840328 40 H 6.938689 2.569175 2.609157 5.837189 5.083275 41 H 8.353308 5.191067 2.598018 4.752038 5.383442 42 H 5.803297 3.143292 5.809233 4.843729 2.127515 43 H 2.451437 6.804192 11.102081 6.158537 6.677161 44 H 8.040241 6.188798 6.739629 4.638150 3.130079 45 H 4.435600 8.702207 12.669231 7.050070 8.068417 46 H 4.903408 7.399944 10.133326 3.905334 5.915790 47 H 6.776425 10.850255 14.526436 8.506365 9.725786 48 H 7.110476 9.856394 12.391983 6.170462 8.050286 6 7 8 9 10 6 N 0.000000 7 N 5.134890 0.000000 8 N 6.979534 2.255017 0.000000 9 N 7.613388 10.719681 12.789595 0.000000 10 C 3.205820 2.982315 4.420506 10.343584 0.000000 11 C 2.492155 4.472781 5.860135 10.048605 1.558506 12 C 3.545045 2.429977 3.603241 10.353900 1.549114 13 C 4.656683 3.359881 4.192919 11.793562 1.536626 14 C 3.034223 5.410527 6.924621 10.127348 2.555443 15 C 1.297752 4.929886 6.481703 8.870378 2.546592 16 C 5.511034 4.204358 4.378557 12.894550 2.575577 17 C 5.485522 3.637222 4.493265 12.189481 2.549100 18 C 1.379837 6.032293 7.802065 6.864319 4.413751 19 C 6.845369 5.096413 4.844499 14.195549 3.865522 20 C 6.824969 4.626191 4.946982 13.547197 3.843460 21 C 6.044767 2.200276 1.324108 12.313344 3.529089 22 C 2.314542 6.503257 7.978670 7.764809 4.791775 23 C 7.387056 5.246939 5.091338 14.467633 4.329286 24 C 2.459473 6.749088 8.675356 5.388669 5.521241 25 C 6.444468 1.321751 1.355840 11.829490 4.084105 26 C 3.737964 7.978384 9.818987 4.831901 6.821595 27 C 2.843035 6.485965 8.588017 4.830590 5.558477 28 C 4.875981 8.829984 10.751501 3.509868 7.917175 29 C 4.225756 7.502450 9.635546 3.508190 6.853344 30 C 5.070968 8.618135 10.668261 2.594986 7.931140 31 C 6.471765 9.751463 11.818461 1.160202 9.253272 32 H 3.327831 4.961723 5.972393 10.940697 2.140286 33 H 2.958210 2.717545 4.199629 9.365747 2.165603 34 H 3.977002 3.304955 3.917928 10.987073 2.198139 35 H 2.811236 5.339200 7.111067 9.349936 2.832401 36 H 4.069172 5.518677 6.831970 11.093341 2.774726 37 H 3.271498 6.414110 7.880839 10.186929 3.501301 38 H 3.772399 1.999396 4.087548 9.668598 1.935288 39 H 5.261009 3.531608 4.810401 11.491751 2.714738 40 H 7.578787 5.920017 5.373274 15.035015 4.726985 41 H 7.566326 5.207813 5.546696 13.957986 4.711925 42 H 6.365880 3.227817 2.153704 12.902032 3.918391 43 H 3.357384 7.351659 8.725760 7.729394 5.807916 44 H 7.168336 2.100907 2.150975 12.035880 4.923547 45 H 4.093447 8.426875 10.118560 5.633746 7.125566 46 H 2.474929 5.679789 7.848804 5.646982 4.760690 47 H 5.838353 9.806662 11.667468 3.494544 8.903061 48 H 4.857719 7.594995 9.784287 3.491095 7.169002 11 12 13 14 15 11 C 0.000000 12 C 2.548811 0.000000 13 C 2.529001 2.529113 0.000000 14 C 1.532335 3.910608 3.084106 0.000000 15 C 1.507540 2.893768 3.871533 2.495557 0.000000 16 C 3.168423 3.092195 1.394043 3.845833 4.490234 17 C 3.572422 3.637064 1.395298 3.642919 4.917597 18 C 3.673502 4.405198 5.893501 4.292925 2.218099 19 C 4.450420 4.390961 2.449393 4.871949 5.831145 20 C 4.750228 4.797184 2.439061 4.705757 6.173343 21 C 4.823505 2.527974 3.445733 6.029474 5.405180 22 C 3.915351 4.543068 6.181051 4.770203 2.436402 23 C 5.079614 5.074279 2.792774 5.207918 6.531351 24 C 4.942806 5.519251 7.028024 5.352872 3.586974 25 C 5.611412 3.474909 4.076561 6.533054 6.170136 26 C 6.161717 6.693286 8.330842 6.591716 4.723218 27 C 5.229559 5.715710 7.023131 5.439970 4.129028 28 C 7.356339 7.809702 9.431570 7.677144 5.973608 29 C 6.591124 6.986519 8.293109 6.708324 5.513609 30 C 7.540957 7.937587 9.415443 7.727909 6.303941 31 C 8.921584 9.262064 10.718410 9.041581 7.720757 32 H 1.092961 2.822445 2.634124 2.148917 2.109763 33 H 2.844346 1.091604 3.463317 4.183288 2.622466 34 H 2.743293 1.088817 2.867557 4.224167 3.058249 35 H 2.169095 4.190478 3.550882 1.090714 2.758605 36 H 2.171348 4.249313 2.716535 1.092411 3.447646 37 H 2.163371 4.704454 4.026073 1.092400 2.724991 38 H 3.223800 2.423510 2.715930 3.779777 3.754699 39 H 3.761923 3.877779 2.131292 3.649925 4.947448 40 H 5.162364 5.071889 3.424629 5.651092 6.472103 41 H 5.631868 5.704143 3.422986 5.409713 7.030417 42 H 4.978625 2.863166 3.741106 6.265947 5.555801 43 H 4.949966 5.414021 7.179710 5.813088 3.495978 44 H 6.467461 4.457919 4.874974 7.257321 7.021458 45 H 6.339985 6.905457 8.607707 6.867542 4.846623 46 H 4.588507 5.076475 6.166919 4.723690 3.731017 47 H 8.290950 8.731865 10.420615 8.634031 6.866417 48 H 7.058532 7.390922 8.532438 7.060908 6.146856 16 17 18 19 20 16 C 0.000000 17 C 2.370111 0.000000 18 C 6.629972 6.805575 0.000000 19 C 1.383902 2.783208 7.992722 0.000000 20 C 2.756374 1.390619 8.143990 2.424969 0.000000 21 C 3.501490 4.131913 6.834136 4.218371 4.762791 22 C 6.650160 7.284567 1.367479 8.005834 8.553693 23 C 2.364711 2.383912 8.639611 1.385923 1.385117 24 C 7.903183 7.783211 1.475853 9.258065 9.155922 25 C 4.678524 4.159547 7.316128 5.286514 4.819172 26 C 9.122989 9.146191 2.509779 10.489636 10.513295 27 C 8.084367 7.549666 2.485317 9.392522 8.928003 28 C 10.315158 10.138520 3.780404 11.674798 11.518856 29 C 9.404458 8.717583 3.764744 10.694839 10.084790 30 C 10.441975 9.947894 4.269373 11.768791 11.325839 31 C 11.790913 11.169030 5.704138 13.103056 12.536976 32 H 2.750274 3.852501 4.309625 3.981242 4.822927 33 H 4.142768 4.469667 3.615856 5.464783 5.722034 34 H 2.932388 4.162909 4.681810 4.211389 5.162049 35 H 4.572621 3.850184 4.113394 5.597550 5.007755 36 H 3.387636 3.025265 5.356654 4.178244 3.876452 37 H 4.564860 4.646863 4.317539 5.537359 5.603558 38 H 4.001048 2.872753 4.917806 5.049074 4.187586 39 H 3.351222 1.082885 6.601276 3.866066 2.144458 40 H 2.151529 3.865647 8.645090 1.082498 3.410470 41 H 3.839500 2.163132 8.912751 3.400399 1.083194 42 H 3.400722 4.619005 7.079777 4.045337 5.130604 43 H 7.565795 8.320735 2.212741 8.910646 9.576571 44 H 5.563020 4.698436 8.045357 6.054025 5.248220 45 H 9.256295 9.543563 2.740252 10.623292 10.883238 46 H 7.313112 6.582566 2.676044 8.578950 7.952384 47 H 11.251586 11.171874 4.654065 12.618794 12.549866 48 H 9.733888 8.791835 4.631858 10.970821 10.127206 21 22 23 24 25 21 C 0.000000 22 C 6.877698 0.000000 23 C 4.777262 8.842818 0.000000 24 C 7.843158 2.537433 9.792107 0.000000 25 C 2.091982 7.715191 5.323768 8.026616 0.000000 26 C 8.960915 3.028636 11.096687 1.400909 9.222960 27 C 7.926785 3.765235 9.738298 1.400754 7.749215 28 C 9.996507 4.409211 12.198925 2.421977 10.048018 29 C 9.077346 4.947675 10.971152 2.422683 8.708704 30 C 10.049430 5.206551 12.142805 2.793684 9.815257 31 C 11.284083 6.617306 13.416552 4.228469 10.899364 32 H 4.825472 4.219902 4.847009 5.694264 5.967877 33 H 3.240593 3.840127 6.110873 4.613535 3.882972 34 H 2.644988 4.499164 5.153057 5.942319 4.136655 35 H 6.341686 4.884000 5.750221 4.922516 6.517157 36 H 6.019942 5.790980 4.356735 6.414581 6.500256 37 H 6.905644 4.654017 5.971518 5.388644 7.552705 38 H 3.707922 5.658607 5.089691 5.597549 3.190826 39 H 4.582177 7.270642 3.368517 7.408775 4.169359 40 H 4.710234 8.507988 2.161689 9.974614 6.018130 41 H 5.566566 9.425606 2.144778 9.828195 5.290565 42 H 1.080256 6.919139 4.859334 8.207416 3.151436 43 H 7.616294 1.079972 9.811110 2.942466 8.519945 44 H 3.136315 8.555262 5.886057 8.621005 1.080424 45 H 9.166956 2.740191 11.345833 2.162780 9.653781 46 H 7.246499 4.029755 8.828545 2.147489 6.949187 47 H 10.891188 5.070835 13.192057 3.404324 11.005609 48 H 9.353364 5.886426 11.116833 3.405513 8.747947 26 27 28 29 30 26 C 0.000000 27 C 2.414339 0.000000 28 C 1.385474 2.788900 0.000000 29 C 2.790003 1.385745 2.427633 0.000000 30 C 2.407966 2.407096 1.400242 1.399577 0.000000 31 C 3.719341 3.718983 2.453609 2.453386 1.434785 32 H 6.803359 6.151877 8.073886 7.530318 8.391795 33 H 5.748647 4.832192 6.824980 6.070248 6.962994 34 H 7.001592 6.358453 8.211634 7.668736 8.505593 35 H 6.220469 4.762182 7.171619 5.943416 7.052757 36 H 7.673503 6.423286 8.743005 7.662592 8.738704 37 H 6.492302 5.645040 7.605541 6.891788 7.780140 38 H 6.954305 5.195434 7.799421 6.273517 7.504096 39 H 8.801202 6.996653 9.685972 8.072217 9.362437 40 H 11.147356 10.217105 12.381101 11.546465 12.564323 41 H 11.209198 9.472592 12.142476 10.551468 11.843944 42 H 9.256106 8.457063 10.373601 9.664830 10.559428 43 H 2.925064 4.301674 4.254153 5.301745 5.281281 44 H 9.821640 8.193658 10.540238 9.035356 10.181348 45 H 1.084018 3.402873 2.131073 3.873868 3.384577 46 H 3.393184 1.083255 3.872109 2.144711 3.392001 47 H 2.146201 3.872803 1.083917 3.409829 2.158754 48 H 3.874048 2.147453 3.409793 1.084051 2.157832 31 32 33 34 35 31 C 0.000000 32 H 9.798327 0.000000 33 H 8.277559 3.318417 0.000000 34 H 9.870710 2.595204 1.777600 0.000000 35 H 8.301665 3.059030 4.280647 4.729412 0.000000 36 H 10.026351 2.491306 4.746143 4.536053 1.775611 37 H 9.098303 2.474050 4.896634 4.854025 1.774236 38 H 8.672423 4.034315 2.566876 3.479102 3.480642 39 H 10.514649 4.310173 4.504102 4.618399 3.539127 40 H 13.925197 4.510696 6.146213 4.687654 6.471675 41 H 12.992022 5.799409 6.567450 6.160932 5.565387 42 H 11.842098 4.746138 3.634232 2.540620 6.737846 43 H 6.620669 5.154703 4.671871 5.272861 5.942050 44 H 11.171170 6.905357 4.772557 5.188218 7.125300 45 H 4.582595 6.827254 5.999074 7.048039 6.655787 46 H 4.595248 5.594910 4.294450 5.832607 3.956462 47 H 2.676822 8.946652 7.736473 9.065289 8.173268 48 H 2.676072 8.063006 6.524664 8.177462 6.185584 36 37 38 39 40 36 H 0.000000 37 H 1.771786 0.000000 38 H 3.981645 4.814184 0.000000 39 H 3.170857 4.708401 2.391959 0.000000 40 H 4.984343 6.189433 6.026911 4.948487 0.000000 41 H 4.541926 6.307049 4.733343 2.492436 4.298882 42 H 6.243750 7.034815 4.523822 5.240993 4.305221 43 H 6.828954 5.620014 6.647924 8.328039 9.344959 44 H 7.188481 8.310045 3.714924 4.543374 6.816378 45 H 7.955200 6.659829 7.501845 9.309619 11.192772 46 H 5.630816 5.087786 4.242893 5.972532 9.456432 47 H 9.711654 8.493409 8.843510 10.745706 13.287304 48 H 7.931662 7.336430 6.333348 8.040551 11.880072 41 42 43 44 45 41 H 0.000000 42 H 6.025569 0.000000 43 H 10.467615 7.589151 0.000000 44 H 5.518939 4.167569 9.363290 0.000000 45 H 11.648924 9.339896 2.286903 10.333866 0.000000 46 H 8.452074 7.846379 4.770926 7.362886 4.296233 47 H 13.194258 11.221224 4.708555 11.508276 2.453253 48 H 10.491066 10.034353 6.318427 8.952397 4.957886 46 47 48 46 H 0.000000 47 H 4.956016 0.000000 48 H 2.476188 4.305345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847310 0.0625929 0.0595759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.7243660145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.6822268985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.002140 -0.004040 0.002763 Rot= 1.000000 0.000053 -0.000005 -0.000081 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3609 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3123 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99640675 A.U. after 10 cycles NFock= 10 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 -0.000215846 -0.000023849 -0.000059071 2 9 0.000284330 0.000042788 0.000080938 3 9 0.000204708 0.000019313 0.000085948 4 8 -0.000059627 0.000210303 0.000128234 5 7 0.000033901 -0.000167127 -0.000131986 6 7 0.000099909 -0.000117628 0.000320356 7 7 0.000215915 -0.000054695 0.000172187 8 7 0.000208912 -0.000319575 -0.000062569 9 7 -0.000330505 -0.000143655 0.000228749 10 6 0.000121719 -0.000173402 -0.000029073 11 6 0.000045788 0.000152237 -0.000307644 12 6 -0.000305781 0.000253426 -0.000237731 13 6 0.000060607 -0.000005088 -0.000245665 14 6 0.000020604 0.000107228 -0.000025405 15 6 0.000391274 -0.000186103 -0.000050480 16 6 0.000072444 0.000027685 -0.000010664 17 6 0.000135824 -0.000076528 0.000210843 18 6 -0.000172835 0.000242698 -0.000260707 19 6 0.000007822 0.000028500 -0.000159143 20 6 -0.000064623 -0.000075751 0.000147882 21 6 0.000145032 0.000664338 -0.000181082 22 6 0.000098333 -0.000092050 0.000081567 23 6 -0.000257920 0.000014686 -0.000174450 24 6 0.000111467 0.000023974 -0.000139335 25 6 -0.000359515 -0.000135675 0.000269233 26 6 -0.000155464 0.000138322 -0.000337857 27 6 -0.000151830 -0.000119783 0.000322873 28 6 -0.000335470 0.000072670 -0.000292075 29 6 0.000195239 -0.000152199 0.000459595 30 6 0.000088801 -0.000035374 0.000105508 31 6 0.000563606 0.000252930 -0.000396227 32 1 -0.000105762 -0.000111193 0.000182251 33 1 0.000017925 -0.000101010 -0.000053941 34 1 -0.000218163 -0.000119069 0.000116040 35 1 -0.000047947 0.000059292 0.000174236 36 1 -0.000168320 0.000068904 -0.000028989 37 1 0.000011926 -0.000052995 0.000020171 38 1 -0.000092997 -0.000054364 -0.000021445 39 1 0.000157447 -0.000024906 0.000032458 40 1 0.000016154 0.000009821 -0.000049405 41 1 -0.000020333 0.000001607 0.000079883 42 1 -0.000124992 0.000018595 0.000007535 43 1 -0.000017166 0.000031291 -0.000073125 44 1 -0.000023580 0.000028176 0.000048843 45 1 -0.000058426 -0.000096946 0.000088593 46 1 -0.000208450 -0.000090253 0.000048723 47 1 0.000085773 0.000053408 -0.000111845 48 1 0.000100089 0.000007026 0.000027266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664338 RMS 0.000174386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571526 RMS 0.000144886 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= -1.01D-04 DEPred=-1.12D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.5227D-01 3.5272D-01 Trust test= 8.96D-01 RLast= 1.18D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00327 0.00386 0.00688 0.00737 Eigenvalues --- 0.01011 0.01090 0.01246 0.01447 0.01609 Eigenvalues --- 0.01611 0.01692 0.01717 0.01732 0.01791 Eigenvalues --- 0.02000 0.02098 0.02104 0.02154 0.02160 Eigenvalues --- 0.02173 0.02189 0.02190 0.02203 0.02209 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02329 0.02419 0.02486 Eigenvalues --- 0.02537 0.02565 0.02584 0.03787 0.04598 Eigenvalues --- 0.04826 0.05174 0.05399 0.05601 0.05676 Eigenvalues --- 0.05862 0.06718 0.07039 0.09228 0.12630 Eigenvalues --- 0.14694 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16083 0.16964 Eigenvalues --- 0.17263 0.18569 0.20041 0.21822 0.22002 Eigenvalues --- 0.22337 0.22535 0.23250 0.23622 0.23894 Eigenvalues --- 0.23971 0.24162 0.24645 0.24827 0.24891 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25192 Eigenvalues --- 0.25708 0.26314 0.27868 0.28430 0.29221 Eigenvalues --- 0.29622 0.30409 0.32089 0.32851 0.34452 Eigenvalues --- 0.34512 0.34532 0.34599 0.34830 0.35099 Eigenvalues --- 0.35186 0.35405 0.35477 0.35492 0.35538 Eigenvalues --- 0.35624 0.35631 0.35716 0.35933 0.36012 Eigenvalues --- 0.36038 0.38317 0.40149 0.41943 0.42539 Eigenvalues --- 0.43074 0.43245 0.44615 0.45801 0.46010 Eigenvalues --- 0.46721 0.46824 0.47323 0.47516 0.47689 Eigenvalues --- 0.47817 0.48076 0.48233 0.49526 0.51702 Eigenvalues --- 0.52919 0.53025 0.54861 0.56458 0.59120 Eigenvalues --- 0.61281 0.65051 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.47783631D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14192 0.26470 0.31792 0.27546 Iteration 1 RMS(Cart)= 0.01707543 RMS(Int)= 0.00007107 Iteration 2 RMS(Cart)= 0.00015300 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 -0.00008 0.00278 -0.00283 -0.00005 3.29778 R2 3.24098 0.00020 0.00224 -0.00179 0.00045 3.24143 R3 2.55491 0.00015 0.00231 -0.00202 0.00030 2.55521 R4 2.53500 -0.00022 -0.00311 0.00275 -0.00037 2.53463 R5 2.65890 -0.00011 -0.00239 0.00191 -0.00048 2.65842 R6 1.83757 -0.00003 -0.00023 0.00019 -0.00004 1.83753 R7 2.55785 -0.00018 0.00011 -0.00054 -0.00043 2.55742 R8 2.73945 -0.00004 -0.00186 0.00175 -0.00011 2.73934 R9 2.53283 0.00011 0.00169 -0.00133 0.00036 2.53319 R10 2.45240 -0.00030 -0.00241 0.00198 -0.00043 2.45197 R11 2.60751 -0.00043 -0.00072 0.00002 -0.00070 2.60682 R12 2.49775 0.00011 0.00022 -0.00001 0.00021 2.49796 R13 2.50220 -0.00044 -0.00250 0.00172 -0.00078 2.50142 R14 2.56217 -0.00037 -0.00078 0.00024 -0.00055 2.56162 R15 2.19246 -0.00042 -0.00056 0.00033 -0.00023 2.19223 R16 2.94515 -0.00005 0.00264 -0.00323 -0.00059 2.94456 R17 2.92740 -0.00006 0.00028 -0.00051 -0.00023 2.92718 R18 2.90380 -0.00057 -0.00075 -0.00020 -0.00095 2.90285 R19 2.89569 -0.00024 -0.00010 -0.00038 -0.00048 2.89521 R20 2.84884 0.00005 -0.00017 0.00003 -0.00014 2.84870 R21 2.06540 0.00024 0.00100 -0.00049 0.00051 2.06591 R22 2.06283 -0.00001 0.00014 -0.00011 0.00004 2.06287 R23 2.05757 0.00021 0.00024 0.00009 0.00033 2.05789 R24 2.63436 -0.00033 -0.00115 0.00081 -0.00034 2.63402 R25 2.63673 -0.00040 -0.00017 -0.00040 -0.00057 2.63616 R26 2.06115 -0.00014 -0.00047 0.00030 -0.00017 2.06098 R27 2.06436 0.00015 0.00023 -0.00000 0.00022 2.06458 R28 2.06434 0.00006 0.00008 0.00004 0.00012 2.06446 R29 2.61520 0.00003 -0.00050 0.00055 0.00005 2.61525 R30 2.62789 0.00009 -0.00054 0.00062 0.00008 2.62797 R31 2.04636 0.00007 0.00020 -0.00006 0.00013 2.04649 R32 2.58416 0.00008 -0.00035 0.00048 0.00014 2.58430 R33 2.78896 -0.00012 0.00007 -0.00034 -0.00027 2.78869 R34 2.61902 -0.00003 0.00060 -0.00067 -0.00007 2.61895 R35 2.04562 -0.00005 -0.00004 -0.00006 -0.00010 2.04553 R36 2.61749 -0.00009 0.00041 -0.00054 -0.00013 2.61736 R37 2.04694 -0.00007 0.00005 -0.00019 -0.00013 2.04681 R38 2.04139 0.00004 0.00032 -0.00027 0.00004 2.04143 R39 2.04085 -0.00007 -0.00008 -0.00006 -0.00014 2.04071 R40 2.64733 -0.00029 -0.00108 0.00064 -0.00044 2.64689 R41 2.64704 -0.00050 -0.00015 -0.00067 -0.00082 2.64622 R42 2.04171 -0.00001 0.00002 -0.00012 -0.00009 2.04161 R43 2.61817 0.00010 -0.00023 0.00039 0.00016 2.61833 R44 2.04850 0.00012 0.00062 -0.00039 0.00023 2.04872 R45 2.61868 0.00022 -0.00018 0.00052 0.00033 2.61901 R46 2.04705 0.00014 0.00021 0.00009 0.00030 2.04735 R47 2.64607 -0.00034 -0.00042 -0.00014 -0.00056 2.64552 R48 2.04831 0.00001 0.00024 -0.00022 0.00002 2.04832 R49 2.64482 -0.00023 -0.00049 0.00015 -0.00034 2.64448 R50 2.04856 -0.00002 0.00028 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1.98593 A37 2.11277 0.00016 0.00178 -0.00148 0.00031 2.11308 A38 2.18469 -0.00022 -0.00122 0.00065 -0.00055 2.18414 A39 2.08264 -0.00028 -0.00059 0.00020 -0.00039 2.08225 A40 2.04151 0.00037 0.00038 0.00022 0.00060 2.04211 A41 2.15902 -0.00009 0.00021 -0.00043 -0.00022 2.15880 A42 2.13292 -0.00012 -0.00043 0.00017 -0.00026 2.13266 A43 2.06107 -0.00008 -0.00319 0.00265 -0.00054 2.06053 A44 2.08917 0.00020 0.00362 -0.00282 0.00080 2.08997 A45 2.00371 -0.00003 -0.00071 0.00064 -0.00007 2.00363 A46 2.07480 -0.00029 -0.00135 0.00039 -0.00096 2.07384 A47 2.20460 0.00032 0.00208 -0.00105 0.00103 2.20563 A48 2.04625 0.00001 0.00064 -0.00051 0.00013 2.04638 A49 2.11144 0.00002 0.00058 -0.00050 0.00008 2.11152 A50 2.12549 -0.00002 -0.00122 0.00101 -0.00021 2.12528 A51 2.06600 0.00004 0.00109 -0.00087 0.00022 2.06622 A52 2.11976 0.00002 0.00099 -0.00086 0.00013 2.11989 A53 2.09742 -0.00006 -0.00208 0.00173 -0.00035 2.09708 A54 1.92716 0.00011 -0.00039 0.00112 0.00074 1.92790 A55 2.14091 0.00005 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2.07802 A74 2.09630 0.00022 0.00334 -0.00231 0.00103 2.09732 A75 2.08789 0.00016 0.00084 -0.00038 0.00046 2.08835 A76 2.09825 0.00007 0.00139 -0.00090 0.00049 2.09874 A77 2.09703 -0.00023 -0.00222 0.00127 -0.00095 2.09608 A78 2.08713 0.00025 0.00179 -0.00097 0.00082 2.08795 A79 2.09974 -0.00002 0.00049 -0.00041 0.00008 2.09982 A80 2.09632 -0.00023 -0.00227 0.00138 -0.00090 2.09542 A81 2.09857 -0.00033 -0.00170 0.00071 -0.00099 2.09758 A82 2.09206 0.00016 0.00031 0.00012 0.00042 2.09248 A83 2.09255 0.00017 0.00139 -0.00083 0.00056 2.09311 A84 3.14360 -0.00016 -0.00200 -0.00224 -0.00424 3.13936 A85 3.14098 0.00001 -0.00003 0.00018 0.00015 3.14113 D1 0.00709 0.00000 -0.00029 0.00011 -0.00018 0.00691 D2 3.13682 0.00004 0.00302 -0.00102 0.00199 3.13882 D3 -0.00606 0.00002 0.00145 -0.00119 0.00026 -0.00580 D4 3.12379 -0.00002 0.00053 -0.00104 -0.00051 3.12328 D5 -2.83761 -0.00029 0.00487 -0.00647 -0.00160 -2.83920 D6 -0.75391 0.00012 0.00791 -0.00820 -0.00029 -0.75420 D7 1.35957 -0.00000 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3.13990 D116 -0.00023 0.00001 0.00103 -0.00069 0.00034 0.00011 D117 -0.00069 -0.00001 -0.00079 0.00058 -0.00021 -0.00090 D118 -3.13973 0.00000 -0.00099 0.00114 0.00015 -3.13958 D119 3.13453 -0.00001 -0.00053 0.00014 -0.00039 3.13414 D120 -0.00451 -0.00000 -0.00073 0.00070 -0.00003 -0.00454 D121 0.00287 0.00000 0.00054 -0.00045 0.00009 0.00296 D122 -3.14127 -0.00001 0.00073 -0.00101 -0.00028 -3.14155 D123 -3.14082 0.00001 0.00040 -0.00001 0.00039 -3.14043 D124 -0.00178 0.00000 0.00060 -0.00057 0.00003 -0.00176 Item Value Threshold Converged? Maximum Force 0.000572 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.102014 0.000006 NO RMS Displacement 0.017102 0.000004 NO Predicted change in Energy=-2.112717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764594 -1.702245 2.596003 2 9 0 -3.557829 -1.004406 1.766646 3 9 0 -6.991518 -0.960684 -1.407945 4 8 0 -0.817009 0.241706 -1.256454 5 7 0 -2.116786 2.018786 0.708612 6 7 0 1.554632 -1.050655 0.249365 7 7 0 -1.830170 2.728343 -0.407579 8 7 0 -3.651930 3.575928 0.617498 9 7 0 8.632161 0.987016 -1.676831 10 6 0 -1.517383 -0.223121 -0.128433 11 6 0 -0.879326 -1.581614 0.290316 12 6 0 -1.373790 0.812296 1.014668 13 6 0 -3.001061 -0.434914 -0.465350 14 6 0 -0.818810 -2.559251 -0.887749 15 6 0 0.489246 -1.408055 0.898048 16 6 0 -3.947602 -0.810175 0.486536 17 6 0 -3.470269 -0.247309 -1.765606 18 6 0 2.658662 -0.982480 1.073624 19 6 0 -5.289898 -0.993238 0.203719 20 6 0 -4.808402 -0.420000 -2.102528 21 6 0 -3.208071 2.529639 1.296052 22 6 0 2.418133 -1.299460 2.382007 23 6 0 -5.695897 -0.790277 -1.105730 24 6 0 3.953210 -0.571833 0.496356 25 6 0 -2.778257 3.649414 -0.416334 26 6 0 5.150629 -0.712825 1.209237 27 6 0 3.990466 -0.027099 -0.793129 28 6 0 6.355786 -0.311180 0.656015 29 6 0 5.190055 0.376031 -1.358152 30 6 0 6.378282 0.236180 -0.632296 31 6 0 7.623977 0.651572 -1.211185 32 1 0 -1.529252 -2.001757 1.062478 33 1 0 -0.319231 1.071131 1.126696 34 1 0 -1.750351 0.423272 1.959528 35 1 0 -0.162743 -2.172902 -1.668626 36 1 0 -1.815276 -2.713903 -1.308172 37 1 0 -0.433014 -3.524225 -0.550907 38 1 0 -1.014074 1.189175 -1.351282 39 1 0 -2.756145 0.035581 -2.529013 40 1 0 -5.988388 -1.281410 0.978804 41 1 0 -5.159716 -0.272072 -3.116359 42 1 0 -3.629611 2.118155 2.201582 43 1 0 3.103303 -1.307254 3.216669 44 1 0 -2.833834 4.398413 -1.192944 45 1 0 5.151138 -1.150012 2.201317 46 1 0 3.065173 0.078643 -1.346696 47 1 0 7.277854 -0.425247 1.214292 48 1 0 5.209943 0.799137 -2.355998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456248 0.000000 3 F 8.760067 4.676554 0.000000 4 O 4.595850 4.266617 6.292317 0.000000 5 N 5.070569 3.512226 6.092624 2.951088 0.000000 6 N 2.560359 5.333060 8.705828 3.092308 4.807461 7 N 5.948480 4.652469 6.422551 2.816105 1.353329 8 N 7.160955 4.723225 5.986327 4.760831 2.188529 9 N 9.348146 12.822602 15.746910 9.487835 11.058695 10 C 3.849387 2.892257 5.669859 1.406776 2.466997 11 C 2.834293 3.112409 6.374051 2.391835 3.830034 12 C 3.660085 2.938691 6.369566 2.406984 1.449597 13 C 5.015792 2.369835 4.133844 2.419451 2.860205 14 C 3.921499 4.118929 6.397526 2.825121 5.019117 15 C 1.745112 4.158871 7.840891 3.011626 4.309354 16 C 5.239316 1.352157 3.588472 3.734312 3.377015 17 C 6.250963 3.613539 3.610543 2.745571 3.617853 18 C 2.534402 6.255039 9.964167 4.359837 5.652055 19 C 6.548480 2.333009 2.343934 4.864559 4.404072 20 C 7.401259 4.108037 2.353886 4.133391 4.592928 21 C 5.948174 3.582355 5.814501 4.179366 1.340507 22 C 1.715290 6.014802 10.149879 5.106833 5.863148 23 C 7.501497 3.587162 1.341270 4.989114 4.898235 24 C 3.981661 7.629971 11.115963 5.146764 6.603121 25 C 7.089868 5.199152 6.323596 4.020544 2.088539 26 C 4.705250 8.731149 12.423478 6.527133 7.779951 27 C 4.969767 8.030213 11.038729 4.837224 6.613576 28 C 6.079477 9.999691 13.521550 7.443938 8.787262 29 C 6.288026 9.391242 12.254795 6.009426 7.769175 30 C 6.759653 10.296615 13.445656 7.222314 8.783046 31 C 8.190621 11.689419 14.705467 8.451052 10.021843 32 H 2.775453 2.367632 6.084666 3.304219 4.078625 33 H 3.320415 3.899475 7.421057 2.571991 2.074620 34 H 3.353785 2.311372 6.381617 3.353601 2.060275 35 H 4.389594 4.969213 6.940432 2.535405 5.199980 36 H 4.787668 3.925987 5.466005 3.120070 5.153317 37 H 3.828436 4.635192 7.093675 3.850647 5.928444 38 H 5.206249 4.583007 6.352553 0.972381 2.479393 39 H 6.456116 4.491876 4.493075 2.328549 3.850207 40 H 6.956666 2.570028 2.608775 5.836045 5.094468 41 H 8.353079 5.190963 2.597762 4.752086 5.397949 42 H 5.836100 3.153524 5.814667 4.836301 2.127787 43 H 2.451694 6.823852 11.109121 6.146296 6.678489 44 H 8.032611 6.202725 6.786198 4.620588 3.129328 45 H 4.438751 8.721023 12.669124 7.036465 8.067972 46 H 4.899908 7.397975 10.110439 3.886652 5.902638 47 H 6.779558 10.865199 14.518189 8.489772 9.720508 48 H 7.109174 9.855088 12.364118 6.151737 8.034944 6 7 8 9 10 6 N 0.000000 7 N 5.115592 0.000000 8 N 6.974889 2.255658 0.000000 9 N 7.612736 10.681928 12.761869 0.000000 10 C 3.203876 2.981089 4.421026 10.338046 0.000000 11 C 2.491535 4.468433 5.864693 10.046686 1.558195 12 C 3.554142 2.429466 3.603516 10.363095 1.548995 13 C 4.652343 3.373502 4.205121 11.782250 1.536122 14 C 3.033499 5.404819 6.923349 10.125192 2.553835 15 C 1.297525 4.918754 6.485996 8.869803 2.546428 16 C 5.512591 4.219487 4.398008 12.890325 2.574643 17 C 5.473125 3.659052 4.508806 12.165535 2.548467 18 C 1.379468 6.009474 7.798122 6.864882 4.411453 19 C 6.844923 5.117965 4.871491 14.187375 3.864619 20 C 6.813027 4.653469 4.970253 13.520712 3.842736 21 C 6.049578 2.200102 1.323694 12.304828 3.530618 22 C 2.314239 6.484834 7.983018 7.766355 4.790523 23 C 7.380667 5.273703 5.119674 14.449158 4.328597 24 C 2.458343 6.719803 8.663530 5.389372 5.517187 25 C 6.427109 1.321861 1.355550 11.784517 4.082795 26 C 3.737202 7.949043 9.809618 4.831140 6.818472 27 C 2.840378 6.451427 8.566090 4.832669 5.551274 28 C 4.874758 8.796580 10.736176 3.508471 7.912642 29 C 4.223250 7.464618 9.608498 3.510406 6.845503 30 C 5.069603 8.581379 10.645237 2.595144 7.925047 31 C 6.470528 9.712860 11.791608 1.160079 9.246724 32 H 3.328076 4.962405 5.984508 10.940333 2.140551 33 H 2.963621 2.717221 4.200020 9.380525 2.164718 34 H 4.002503 3.304984 3.918710 11.015329 2.198108 35 H 2.808470 5.328485 7.102805 9.345345 2.829998 36 H 4.067997 5.516279 6.829604 11.089709 2.772097 37 H 3.272572 6.408369 7.882815 10.188052 3.500233 38 H 3.765257 1.981319 4.065830 9.653844 1.934750 39 H 5.242336 3.550897 4.820479 11.459709 2.713713 40 H 7.581720 5.940619 5.402158 15.031919 4.726080 41 H 7.550944 5.236970 5.569759 13.923843 4.711336 42 H 6.381919 3.227699 2.152887 12.910175 3.920721 43 H 3.356950 7.332146 8.731227 7.731641 5.806530 44 H 7.143615 2.100779 2.150224 11.972502 4.921870 45 H 4.093268 8.401586 10.116176 5.632445 7.124327 46 H 2.470720 5.645107 7.823588 5.650264 4.751320 47 H 5.837593 9.774033 11.654431 3.491021 8.899436 48 H 4.854991 7.555221 9.751155 3.494015 7.159886 11 12 13 14 15 11 C 0.000000 12 C 2.549507 0.000000 13 C 2.527393 2.528635 0.000000 14 C 1.532082 3.910821 3.074646 0.000000 15 C 1.507465 2.900769 3.871447 2.495062 0.000000 16 C 3.169848 3.088016 1.393861 3.838915 4.495823 17 C 3.566535 3.639768 1.394997 3.625734 4.911226 18 C 3.672858 4.414223 5.890733 4.292551 2.217725 19 C 4.450487 4.387881 2.449113 4.861515 5.835468 20 C 4.744754 4.799169 2.438659 4.687103 6.168046 21 C 4.830834 2.528444 3.454557 6.031115 5.416086 22 C 3.915102 4.550584 6.182439 4.770344 2.436090 23 C 5.076861 5.073947 2.792581 5.192568 6.530909 24 C 4.941206 5.528235 7.021788 5.351425 3.586038 25 C 5.609719 3.474124 4.090694 6.527572 6.162968 26 C 6.161134 6.703125 8.326556 6.590966 4.723205 27 C 5.225442 5.722583 7.011077 5.435980 4.126216 28 C 7.354902 7.819026 9.424614 7.675406 5.973106 29 C 6.586896 6.993186 8.279439 6.704000 5.510989 30 C 7.538466 7.946006 9.404803 7.725143 6.302873 31 C 8.918956 9.270386 10.706453 9.038509 7.719799 32 H 1.093233 2.818749 2.637324 2.149165 2.110416 33 H 2.837304 1.091623 3.463379 4.181775 2.617686 34 H 2.750367 1.088990 2.860209 4.227316 3.081606 35 H 2.168079 4.192625 3.539001 1.090623 2.756428 36 H 2.171001 4.245536 2.703743 1.092528 3.447241 37 H 2.163467 4.705476 4.018213 1.092463 2.725475 38 H 3.223394 2.422633 2.714895 3.782022 3.750341 39 H 3.753183 3.882249 2.130740 3.630450 4.935726 40 H 5.163976 5.067485 3.424363 5.642822 6.479376 41 H 5.625129 5.707405 3.422595 5.389003 7.022585 42 H 4.990521 2.864047 3.745099 6.270781 5.576589 43 H 4.949762 5.420854 7.182026 5.813494 3.495634 44 H 6.463814 4.457075 4.890645 7.250004 7.009293 45 H 6.340718 6.916175 8.607023 6.867937 4.847508 46 H 4.582066 5.081208 6.151398 4.717461 3.726196 47 H 8.290387 8.741985 10.415248 8.632990 6.866667 48 H 7.053378 7.396424 8.515751 7.055522 6.143735 16 17 18 19 20 16 C 0.000000 17 C 2.369981 0.000000 18 C 6.634537 6.794519 0.000000 19 C 1.383928 2.783110 7.996028 0.000000 20 C 2.756169 1.390662 8.133964 2.424709 0.000000 21 C 3.515192 4.141731 6.841272 4.235311 4.776167 22 C 6.659940 7.278942 1.367552 8.015764 8.550282 23 C 2.364792 2.384045 8.636271 1.385887 1.385049 24 C 7.904413 7.767228 1.475712 9.257336 9.140192 25 C 4.697923 4.181372 7.296198 5.314793 4.850245 26 C 9.127408 9.131609 2.510180 10.492584 10.499326 27 C 8.078594 7.527069 2.484195 9.383618 8.904436 28 C 10.316856 10.120261 3.780710 11.674405 11.500457 29 C 9.397166 8.692283 3.763913 10.683808 10.057679 30 C 10.438895 9.925327 4.269763 11.762518 11.301950 31 C 11.786450 11.144400 5.704808 13.094866 12.510268 32 H 2.756809 3.852751 4.310182 3.987109 4.824111 33 H 4.136931 4.475794 3.617732 5.460864 5.727479 34 H 2.918734 4.157453 4.711726 4.197352 5.153939 35 H 4.563651 3.828451 4.110640 5.584354 4.984284 36 H 3.375200 3.005384 5.356015 4.161671 3.853803 37 H 4.560119 4.630183 4.319494 5.528534 5.584601 38 H 3.997569 2.875420 4.907672 5.046149 4.189360 39 H 3.350882 1.082954 6.582976 3.866031 2.145042 40 H 2.151557 3.865498 8.652735 1.082446 3.410132 41 H 3.839223 2.163187 8.898745 3.399992 1.083124 42 H 3.408463 4.621622 7.101310 4.053243 5.133921 43 H 7.577333 8.316152 2.212651 8.923133 9.574767 44 H 5.584848 4.723953 8.016162 6.087103 5.286149 45 H 9.265152 9.533101 2.740839 10.631567 10.874210 46 H 7.302722 6.556960 2.673795 8.565041 7.925472 47 H 11.255606 11.154981 4.654808 12.621105 12.533113 48 H 9.722680 8.762972 4.630929 10.954972 10.095433 21 22 23 24 25 21 C 0.000000 22 C 6.891696 0.000000 23 C 4.793712 8.846528 0.000000 24 C 7.844908 2.538027 9.783643 0.000000 25 C 2.090670 7.702243 5.357122 7.997786 0.000000 26 C 8.965990 3.030852 11.091086 1.400675 9.194501 27 C 7.919628 3.764655 9.721409 1.400320 7.711960 28 C 9.997362 4.411446 12.189190 2.421942 10.013340 29 C 9.067047 4.947687 10.951162 2.422278 8.665798 30 C 10.043736 5.208358 12.126977 2.794229 9.774406 31 C 11.275931 6.619544 13.398100 4.229296 10.854736 32 H 4.838030 4.220928 4.850746 5.694082 5.973494 33 H 3.240574 3.832581 6.112046 4.620651 3.882692 34 H 2.646116 4.530183 5.141579 5.971743 4.136340 35 H 6.338550 4.881747 5.730995 4.918499 6.504499 36 H 6.018022 5.791358 4.335959 6.412505 6.497270 37 H 6.910967 4.656244 5.956529 5.390023 7.548469 38 H 3.690371 5.648965 5.089007 5.584696 3.168477 39 H 4.588646 7.257658 3.368964 7.384934 4.186130 40 H 4.728097 8.522846 2.161491 9.978558 6.046849 41 H 5.579236 9.418671 2.144448 9.807497 5.323489 42 H 1.080278 6.948947 4.864856 8.224537 3.150087 43 H 7.631772 1.079897 9.817144 2.943346 8.506469 44 H 3.134880 8.534002 5.926341 8.580271 1.080375 45 H 9.178002 2.743046 11.345666 2.162456 9.631298 46 H 7.234990 4.027537 8.807351 2.146758 6.910980 47 H 10.894616 5.073923 13.184611 3.404435 10.972109 48 H 9.337829 5.886170 11.091742 3.405122 8.700443 26 27 28 29 30 26 C 0.000000 27 C 2.413643 0.000000 28 C 1.385560 2.788452 0.000000 29 C 2.789023 1.385921 2.426532 0.000000 30 C 2.408109 2.407665 1.399948 1.399396 0.000000 31 C 3.719875 3.719915 2.453902 2.453874 1.435067 32 H 6.804682 6.148971 8.074471 7.527444 8.391050 33 H 5.754014 4.844102 6.832875 6.083574 6.974803 34 H 7.034002 6.382550 8.243059 7.692754 8.533888 35 H 6.216578 4.756060 7.166672 5.936825 7.047174 36 H 7.672385 6.418008 8.740559 7.656687 8.734655 37 H 6.494548 5.644089 7.607110 6.890758 7.780812 38 H 6.940996 5.180374 7.784288 6.257193 7.488129 39 H 8.777909 6.966633 9.658775 8.039211 9.331427 40 H 11.155899 10.212275 12.386451 11.539760 12.563171 41 H 11.189649 9.443687 12.117719 10.518036 11.813310 42 H 9.278568 8.463805 10.392238 9.669189 10.570271 43 H 2.928254 4.301667 4.257670 5.302543 5.284147 44 H 9.779922 8.143468 10.490378 8.977174 10.124307 45 H 1.084138 3.402177 2.131378 3.873002 3.384786 46 H 3.392395 1.083413 3.871815 2.145622 3.392916 47 H 2.146582 3.872362 1.083926 3.408581 2.157917 48 H 3.873041 2.147637 3.408516 1.084025 2.157101 31 32 33 34 35 31 C 0.000000 32 H 9.797515 0.000000 33 H 8.290734 3.303168 0.000000 34 H 9.898665 2.595062 1.778043 0.000000 35 H 8.295776 3.058687 4.285098 4.735411 0.000000 36 H 10.021743 2.491775 4.742702 4.530336 1.775803 37 H 9.098811 2.474401 4.893322 4.860082 1.774378 38 H 8.655898 4.034066 2.576260 3.477093 3.482676 39 H 10.481557 4.307530 4.513881 4.616159 3.513317 40 H 13.922246 4.517720 6.139679 4.672121 6.460788 41 H 12.957839 5.799548 6.575561 6.154015 5.538847 42 H 11.850784 4.762640 3.634592 2.542211 6.738758 43 H 6.624151 5.155913 4.662450 5.304062 5.939908 44 H 11.108778 6.910213 4.772291 5.187848 7.109373 45 H 4.583209 6.830083 6.001102 7.082672 6.652826 46 H 4.596662 5.589358 4.307771 5.851423 3.948738 47 H 2.676243 8.948383 7.743548 9.098563 8.168721 48 H 2.675805 8.059015 6.540252 8.198215 6.178288 36 37 38 39 40 36 H 0.000000 37 H 1.772208 0.000000 38 H 3.984696 4.816054 0.000000 39 H 3.152040 4.688503 2.398466 0.000000 40 H 4.969624 6.183237 6.023030 4.948398 0.000000 41 H 4.518557 6.284883 4.736780 2.493347 4.298352 42 H 6.241713 7.044919 4.508534 5.242002 4.314633 43 H 6.829734 5.622733 6.637102 8.315599 9.363095 44 H 7.185805 8.303274 3.692670 4.563487 6.850408 45 H 7.955702 6.662911 7.490167 9.290144 11.207178 46 H 5.623040 5.084413 4.227713 5.940325 9.445880 47 H 9.710087 8.495710 8.828624 10.719414 13.295926 48 H 7.924209 7.334356 6.316642 8.004467 11.868116 41 42 43 44 45 41 H 0.000000 42 H 6.027844 0.000000 43 H 10.462138 7.622071 0.000000 44 H 5.560817 4.166011 9.340713 0.000000 45 H 11.634525 9.369231 2.291134 10.298826 0.000000 46 H 8.420422 7.846657 4.769325 7.313162 4.295258 47 H 13.170845 11.243507 4.713208 11.459002 2.454063 48 H 10.452533 10.032400 6.318973 8.888747 4.956991 46 47 48 46 H 0.000000 47 H 4.955729 0.000000 48 H 2.477466 4.303760 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830367 0.0627186 0.0596782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.7391500187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.6970510130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.001394 -0.000053 -0.001485 Rot= 1.000000 -0.000026 -0.000015 -0.000077 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 4.44D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 231. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99641352 A.U. after 10 cycles NFock= 10 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 -0.000079837 0.000019766 -0.000096199 2 9 0.000020735 -0.000128331 0.000010724 3 9 0.000070273 0.000024489 0.000037330 4 8 0.000017647 -0.000341705 0.000053522 5 7 -0.000145714 -0.000405531 0.000228763 6 7 0.000011109 -0.000152309 0.000148659 7 7 -0.000422331 0.000364288 0.000159337 8 7 0.000430310 -0.000214098 -0.000193018 9 7 -0.000175240 -0.000013711 -0.000015675 10 6 0.000059335 0.000033891 -0.000104713 11 6 -0.000018736 0.000041550 -0.000067107 12 6 0.000144481 0.000042208 0.000038306 13 6 -0.000005035 0.000133004 -0.000061260 14 6 -0.000018012 -0.000052925 -0.000050487 15 6 0.000042820 -0.000036604 0.000057355 16 6 -0.000010505 0.000048007 0.000080069 17 6 0.000038660 0.000000249 0.000034226 18 6 -0.000086463 0.000123904 -0.000014746 19 6 0.000037044 0.000018026 -0.000005113 20 6 -0.000042266 -0.000041379 0.000046835 21 6 0.000075039 -0.000088316 0.000185349 22 6 0.000113459 -0.000041621 0.000029793 23 6 -0.000077193 -0.000025819 -0.000109158 24 6 0.000090733 -0.000037929 0.000002598 25 6 -0.000182906 0.000445153 -0.000326492 26 6 0.000003167 0.000047698 -0.000105384 27 6 -0.000030410 0.000046040 -0.000039796 28 6 -0.000127665 -0.000015918 -0.000015902 29 6 0.000016841 -0.000071750 0.000164037 30 6 -0.000047793 0.000048755 -0.000139948 31 6 0.000287000 0.000010912 0.000080127 32 1 -0.000035761 -0.000077001 0.000083873 33 1 -0.000013739 0.000038123 -0.000017627 34 1 -0.000002191 0.000020622 -0.000061486 35 1 -0.000018989 0.000022488 0.000068154 36 1 -0.000021622 -0.000003252 -0.000012600 37 1 0.000000949 -0.000012149 -0.000009415 38 1 0.000086494 0.000219305 -0.000099370 39 1 0.000034428 0.000017380 0.000026394 40 1 -0.000003976 0.000000546 -0.000013658 41 1 -0.000012419 0.000005786 0.000013154 42 1 -0.000023418 -0.000021816 0.000034524 43 1 0.000033263 0.000003625 -0.000029096 44 1 -0.000003882 0.000036072 -0.000033557 45 1 -0.000025231 -0.000036952 0.000046903 46 1 -0.000033562 -0.000020211 0.000021817 47 1 0.000032169 0.000011080 -0.000017314 48 1 0.000018941 0.000016360 -0.000012728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445153 RMS 0.000115506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539765 RMS 0.000095440 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= -6.77D-06 DEPred=-2.11D-05 R= 3.20D-01 Trust test= 3.20D-01 RLast= 5.89D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00278 0.00350 0.00627 0.00693 0.00794 Eigenvalues --- 0.00939 0.01089 0.01241 0.01440 0.01610 Eigenvalues --- 0.01683 0.01714 0.01730 0.01789 0.01833 Eigenvalues --- 0.02001 0.02096 0.02103 0.02152 0.02154 Eigenvalues --- 0.02160 0.02189 0.02189 0.02201 0.02206 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02278 0.02289 0.02338 0.02416 0.02491 Eigenvalues --- 0.02552 0.02565 0.02620 0.03816 0.04674 Eigenvalues --- 0.04915 0.05321 0.05443 0.05603 0.05672 Eigenvalues --- 0.05849 0.06738 0.07006 0.09214 0.12614 Eigenvalues --- 0.14675 0.15703 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16133 0.16860 Eigenvalues --- 0.17092 0.18338 0.20048 0.21424 0.21921 Eigenvalues --- 0.22318 0.22590 0.22892 0.23413 0.23665 Eigenvalues --- 0.23967 0.24096 0.24605 0.24777 0.24861 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25330 Eigenvalues --- 0.26172 0.26982 0.28024 0.29006 0.29256 Eigenvalues --- 0.29644 0.31309 0.32619 0.33166 0.34291 Eigenvalues --- 0.34506 0.34530 0.34606 0.34872 0.35086 Eigenvalues --- 0.35185 0.35394 0.35475 0.35492 0.35503 Eigenvalues --- 0.35614 0.35626 0.35712 0.35935 0.36026 Eigenvalues --- 0.36086 0.38556 0.39971 0.41904 0.42543 Eigenvalues --- 0.42991 0.43213 0.44516 0.44907 0.45837 Eigenvalues --- 0.46589 0.46813 0.47282 0.47505 0.47645 Eigenvalues --- 0.47810 0.48045 0.48233 0.49391 0.51983 Eigenvalues --- 0.52905 0.53233 0.54658 0.56303 0.59546 Eigenvalues --- 0.61582 0.65112 1.27981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.34694407D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13988 0.30426 0.18570 0.19786 0.17230 Iteration 1 RMS(Cart)= 0.01137742 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00005480 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29778 -0.00005 0.00179 -0.00203 -0.00024 3.29755 R2 3.24143 0.00010 0.00101 -0.00082 0.00019 3.24162 R3 2.55521 0.00003 0.00119 -0.00117 0.00003 2.55523 R4 2.53463 -0.00008 -0.00163 0.00160 -0.00004 2.53459 R5 2.65842 0.00005 -0.00107 0.00104 -0.00003 2.65839 R6 1.83753 0.00020 -0.00011 0.00024 0.00013 1.83766 R7 2.55742 0.00039 0.00046 -0.00038 0.00008 2.55750 R8 2.73934 0.00024 -0.00107 0.00134 0.00027 2.73961 R9 2.53319 -0.00011 0.00074 -0.00075 -0.00001 2.53318 R10 2.45197 -0.00009 -0.00114 0.00103 -0.00011 2.45186 R11 2.60682 -0.00006 0.00017 -0.00048 -0.00031 2.60651 R12 2.49796 0.00001 -0.00005 0.00013 0.00008 2.49804 R13 2.50142 0.00016 -0.00087 0.00075 -0.00011 2.50131 R14 2.56162 -0.00020 -0.00001 -0.00032 -0.00033 2.56129 R15 2.19223 -0.00015 -0.00015 0.00004 -0.00011 2.19212 R16 2.94456 0.00016 0.00222 -0.00238 -0.00017 2.94440 R17 2.92718 0.00012 0.00038 -0.00034 0.00004 2.92722 R18 2.90285 -0.00007 0.00035 -0.00083 -0.00048 2.90237 R19 2.89521 0.00002 0.00036 -0.00054 -0.00018 2.89504 R20 2.84870 0.00007 0.00003 0.00000 0.00003 2.84873 R21 2.06591 0.00011 0.00017 0.00011 0.00028 2.06619 R22 2.06287 -0.00001 0.00005 -0.00006 -0.00000 2.06287 R23 2.05789 -0.00006 -0.00013 0.00020 0.00007 2.05797 R24 2.63402 0.00004 -0.00043 0.00037 -0.00006 2.63395 R25 2.63616 -0.00007 0.00040 -0.00070 -0.00030 2.63586 R26 2.06098 -0.00005 -0.00015 0.00004 -0.00011 2.06087 R27 2.06458 0.00002 -0.00005 0.00016 0.00011 2.06469 R28 2.06446 0.00001 -0.00005 0.00011 0.00006 2.06451 R29 2.61525 -0.00000 -0.00036 0.00041 0.00005 2.61529 R30 2.62797 0.00004 -0.00041 0.00050 0.00009 2.62806 R31 2.04649 0.00001 0.00001 0.00005 0.00006 2.04654 R32 2.58430 -0.00003 -0.00034 0.00040 0.00006 2.58436 R33 2.78869 0.00001 0.00028 -0.00039 -0.00011 2.78858 R34 2.61895 0.00002 0.00044 -0.00049 -0.00004 2.61890 R35 2.04553 -0.00001 0.00006 -0.00011 -0.00005 2.04548 R36 2.61736 -0.00005 0.00037 -0.00049 -0.00012 2.61725 R37 2.04681 -0.00001 0.00015 -0.00022 -0.00007 2.04674 R38 2.04143 0.00004 0.00016 -0.00012 0.00005 2.04148 R39 2.04071 -0.00000 0.00008 -0.00013 -0.00006 2.04065 R40 2.64689 -0.00008 -0.00029 0.00009 -0.00020 2.64669 R41 2.64622 -0.00003 0.00063 -0.00100 -0.00037 2.64586 R42 2.04161 0.00005 0.00010 -0.00009 0.00001 2.04163 R43 2.61833 -0.00004 -0.00029 0.00034 0.00005 2.61838 R44 2.04872 0.00006 0.00019 -0.00006 0.00013 2.04885 R45 2.61901 0.00002 -0.00041 0.00058 0.00017 2.61918 R46 2.04735 0.00001 -0.00014 0.00027 0.00013 2.04749 R47 2.64552 -0.00003 0.00023 -0.00047 -0.00024 2.64528 R48 2.04832 0.00002 0.00014 -0.00012 0.00001 2.04834 R49 2.64448 -0.00005 -0.00001 -0.00015 -0.00016 2.64432 R50 2.04851 0.00002 0.00022 -0.00024 -0.00002 2.04849 R51 2.71188 0.00007 -0.00005 0.00030 0.00026 2.71214 A1 1.56193 0.00003 -0.00032 0.00029 -0.00003 1.56189 A2 1.87471 0.00026 0.00170 -0.00142 0.00028 1.87498 A3 2.09666 0.00054 0.00000 0.00063 0.00064 2.09730 A4 1.91138 -0.00030 -0.00047 0.00006 -0.00040 1.91098 A5 2.26779 -0.00023 0.00049 -0.00063 -0.00013 2.26766 A6 1.95200 0.00009 0.00110 -0.00102 0.00008 1.95208 A7 1.79148 0.00040 0.00125 -0.00096 0.00028 1.79176 A8 1.79024 0.00040 0.00207 -0.00198 0.00009 1.79034 A9 1.87517 -0.00005 0.00147 -0.00155 -0.00007 1.87510 A10 1.90151 0.00007 0.00070 -0.00038 0.00032 1.90183 A11 1.92895 0.00005 -0.00038 0.00056 0.00018 1.92913 A12 1.92463 0.00008 -0.00033 0.00094 0.00062 1.92524 A13 1.91160 -0.00007 -0.00157 0.00088 -0.00069 1.91091 A14 1.92150 -0.00009 0.00014 -0.00047 -0.00033 1.92117 A15 1.94535 -0.00007 -0.00019 -0.00032 -0.00051 1.94485 A16 1.96029 0.00012 0.00007 0.00042 0.00049 1.96078 A17 1.85608 0.00000 -0.00059 0.00076 0.00017 1.85625 A18 1.92581 -0.00000 -0.00002 0.00002 0.00000 1.92581 A19 1.89795 0.00001 0.00077 -0.00091 -0.00014 1.89782 A20 1.87468 -0.00006 -0.00003 0.00002 -0.00001 1.87466 A21 1.93159 0.00034 0.00042 0.00022 0.00065 1.93224 A22 1.89597 0.00003 0.00019 0.00041 0.00060 1.89657 A23 1.87893 -0.00027 0.00013 -0.00100 -0.00087 1.87805 A24 1.90052 -0.00008 -0.00069 0.00064 -0.00005 1.90048 A25 1.94921 -0.00008 -0.00034 -0.00014 -0.00047 1.94874 A26 1.90679 0.00006 0.00030 -0.00014 0.00016 1.90696 A27 2.14508 0.00001 0.00081 -0.00107 -0.00026 2.14482 A28 2.10686 -0.00004 -0.00057 0.00061 0.00005 2.10691 A29 2.03122 0.00004 -0.00025 0.00047 0.00022 2.03144 A30 1.92651 -0.00008 -0.00144 0.00100 -0.00044 1.92607 A31 1.92858 0.00001 0.00030 -0.00040 -0.00010 1.92848 A32 1.91825 0.00003 0.00017 0.00002 0.00019 1.91844 A33 1.89999 0.00003 0.00052 -0.00043 0.00010 1.90009 A34 1.89783 0.00002 0.00030 -0.00021 0.00010 1.89793 A35 1.89200 -0.00001 0.00017 -0.00000 0.00017 1.89217 A36 1.98593 -0.00006 -0.00060 0.00064 0.00005 1.98598 A37 2.11308 0.00002 0.00086 -0.00078 0.00009 2.11316 A38 2.18414 0.00003 -0.00028 0.00014 -0.00013 2.18401 A39 2.08225 0.00004 -0.00005 -0.00004 -0.00009 2.08216 A40 2.04211 0.00001 -0.00027 0.00055 0.00028 2.04240 A41 2.15880 -0.00006 0.00032 -0.00051 -0.00019 2.15862 A42 2.13266 -0.00000 -0.00005 -0.00006 -0.00011 2.13256 A43 2.06053 -0.00004 -0.00152 0.00137 -0.00016 2.06037 A44 2.08997 0.00005 0.00157 -0.00131 0.00026 2.09024 A45 2.00363 -0.00000 -0.00039 0.00039 0.00001 2.00364 A46 2.07384 0.00002 0.00001 -0.00032 -0.00031 2.07353 A47 2.20563 -0.00001 0.00039 -0.00008 0.00031 2.20594 A48 2.04638 0.00003 0.00029 -0.00022 0.00007 2.04644 A49 2.11152 -0.00000 0.00030 -0.00029 0.00001 2.11153 A50 2.12528 -0.00003 -0.00058 0.00051 -0.00007 2.12521 A51 2.06622 0.00001 0.00049 -0.00045 0.00004 2.06626 A52 2.11989 0.00001 0.00051 -0.00048 0.00003 2.11992 A53 2.09708 -0.00002 -0.00100 0.00093 -0.00007 2.09701 A54 1.92790 -0.00005 -0.00092 0.00115 0.00023 1.92813 A55 2.14105 0.00003 -0.00026 0.00039 0.00013 2.14118 A56 2.21421 0.00002 0.00118 -0.00154 -0.00036 2.21385 A57 1.92127 -0.00007 0.00020 -0.00030 -0.00010 1.92116 A58 2.11007 0.00008 0.00083 -0.00070 0.00012 2.11019 A59 2.25177 -0.00001 -0.00102 0.00099 -0.00003 2.25174 A60 2.06834 -0.00001 0.00040 -0.00046 -0.00006 2.06828 A61 2.08376 0.00003 0.00040 -0.00031 0.00010 2.08386 A62 2.13108 -0.00001 -0.00081 0.00077 -0.00004 2.13104 A63 2.12097 -0.00001 -0.00027 0.00064 0.00037 2.12134 A64 2.08496 0.00001 -0.00010 -0.00019 -0.00029 2.08467 A65 2.07726 0.00001 0.00037 -0.00045 -0.00008 2.07718 A66 2.00363 -0.00045 -0.00193 0.00174 -0.00019 2.00344 A67 2.12320 0.00022 0.00094 -0.00077 0.00018 2.12337 A68 2.15635 0.00023 0.00099 -0.00098 0.00001 2.15636 A69 2.10736 0.00001 -0.00016 0.00023 0.00007 2.10743 A70 2.10219 -0.00003 -0.00030 0.00014 -0.00017 2.10202 A71 2.07357 0.00002 0.00046 -0.00037 0.00010 2.07367 A72 2.10784 -0.00005 -0.00054 0.00042 -0.00012 2.10773 A73 2.07802 -0.00002 -0.00065 0.00037 -0.00028 2.07774 A74 2.09732 0.00007 0.00119 -0.00080 0.00040 2.09772 A75 2.08835 0.00004 0.00012 0.00009 0.00021 2.08856 A76 2.09874 0.00001 0.00044 -0.00025 0.00018 2.09893 A77 2.09608 -0.00005 -0.00055 0.00016 -0.00039 2.09568 A78 2.08795 0.00006 0.00040 -0.00004 0.00036 2.08831 A79 2.09982 -0.00001 0.00024 -0.00023 0.00000 2.09982 A80 2.09542 -0.00005 -0.00063 0.00027 -0.00036 2.09505 A81 2.09758 -0.00007 -0.00019 -0.00025 -0.00044 2.09714 A82 2.09248 -0.00002 -0.00018 0.00033 0.00015 2.09263 A83 2.09311 0.00009 0.00037 -0.00008 0.00029 2.09341 A84 3.13936 0.00020 0.00231 0.00014 0.00246 3.14182 A85 3.14113 -0.00000 -0.00014 0.00013 -0.00000 3.14113 D1 0.00691 -0.00000 -0.00003 -0.00008 -0.00011 0.00680 D2 3.13882 -0.00001 0.00011 0.00038 0.00049 3.13931 D3 -0.00580 0.00002 0.00072 -0.00024 0.00048 -0.00532 D4 3.12328 -0.00000 0.00080 -0.00103 -0.00023 3.12305 D5 -2.83920 -0.00003 0.00442 -0.00504 -0.00061 -2.83982 D6 -0.75420 0.00008 0.00527 -0.00501 0.00026 -0.75394 D7 1.35919 0.00005 0.00565 -0.00548 0.00017 1.35935 D8 3.03453 -0.00001 0.00010 -0.00036 -0.00025 3.03428 D9 0.01043 -0.00002 -0.00021 -0.00084 -0.00105 0.00938 D10 -1.03121 -0.00006 -0.00558 0.00638 0.00080 -1.03041 D11 1.05444 0.00007 -0.00605 0.00756 0.00151 1.05595 D12 3.11729 0.00001 -0.00551 0.00706 0.00155 3.11884 D13 1.96578 -0.00003 -0.00528 0.00706 0.00178 1.96756 D14 -2.23175 0.00010 -0.00575 0.00824 0.00249 -2.22926 D15 -0.16890 0.00004 -0.00521 0.00774 0.00253 -0.16637 D16 -0.01671 0.00002 0.00022 0.00083 0.00105 -0.01566 D17 3.13243 0.00003 -0.00069 0.00086 0.00017 3.13260 D18 -3.02569 -0.00005 -0.00008 0.00016 0.00008 -3.02561 D19 0.12345 -0.00005 -0.00099 0.00019 -0.00079 0.12266 D20 -0.00591 -0.00002 -0.00068 0.00039 -0.00029 -0.00620 D21 -3.13736 -0.00002 -0.00083 -0.00009 -0.00092 -3.13828 D22 0.00128 0.00004 0.00129 -0.00060 0.00069 0.00197 D23 -3.12751 0.00002 0.00038 -0.00006 0.00032 -3.12720 D24 -0.00109 0.00001 0.00015 0.00060 0.00075 -0.00034 D25 3.13521 0.00001 -0.00001 0.00013 0.00013 3.13533 D26 0.01482 -0.00001 -0.00010 -0.00044 -0.00054 0.01428 D27 -3.13471 -0.00001 0.00085 -0.00046 0.00038 -3.13432 D28 -0.00849 -0.00000 -0.00004 -0.00011 -0.00016 -0.00865 D29 3.13851 0.00000 0.00012 0.00037 0.00048 3.13899 D30 -0.92405 0.00003 0.00203 -0.00499 -0.00297 -0.92702 D31 1.24729 0.00006 0.00192 -0.00489 -0.00298 1.24431 D32 -2.98997 0.00005 0.00156 -0.00418 -0.00263 -2.99259 D33 -2.99422 -0.00008 0.00049 -0.00415 -0.00365 -2.99787 D34 -0.82288 -0.00005 0.00038 -0.00405 -0.00367 -0.82654 D35 1.22305 -0.00005 0.00003 -0.00334 -0.00331 1.21974 D36 1.17180 0.00002 0.00154 -0.00473 -0.00319 1.16861 D37 -2.94004 0.00005 0.00143 -0.00464 -0.00321 -2.94325 D38 -0.89411 0.00005 0.00107 -0.00393 -0.00285 -0.89696 D39 1.22041 0.00026 0.00798 0.00502 0.01300 1.23341 D40 -0.86250 0.00006 0.00792 0.00398 0.01189 -0.85060 D41 -2.96972 0.00009 0.00821 0.00381 0.01202 -2.95770 D42 -3.00879 0.00029 0.01000 0.00346 0.01346 -2.99533 D43 1.19149 0.00009 0.00994 0.00242 0.01235 1.20384 D44 -0.91574 0.00012 0.01023 0.00225 0.01248 -0.90326 D45 -0.89752 0.00020 0.00792 0.00486 0.01278 -0.88474 D46 -2.98043 0.00000 0.00786 0.00382 0.01168 -2.96875 D47 1.19553 0.00003 0.00815 0.00365 0.01181 1.20733 D48 -3.06846 -0.00013 -0.00459 -0.00039 -0.00497 -3.07344 D49 0.06598 -0.00010 -0.00385 -0.00002 -0.00387 0.06211 D50 1.15206 -0.00005 -0.00520 0.00063 -0.00456 1.14750 D51 -1.99668 -0.00003 -0.00446 0.00100 -0.00346 -2.00014 D52 -0.96699 -0.00006 -0.00387 -0.00080 -0.00467 -0.97167 D53 2.16745 -0.00003 -0.00313 -0.00044 -0.00357 2.16388 D54 1.11712 0.00005 0.00241 -0.00183 0.00057 1.11770 D55 -0.98547 0.00005 0.00249 -0.00169 0.00080 -0.98467 D56 -3.07281 0.00004 0.00198 -0.00145 0.00054 -3.07227 D57 -1.07348 -0.00005 0.00247 -0.00216 0.00031 -1.07317 D58 3.10711 -0.00004 0.00255 -0.00202 0.00054 3.10765 D59 1.01978 -0.00006 0.00204 -0.00177 0.00027 1.02005 D60 -3.12543 0.00001 0.00205 -0.00165 0.00040 -3.12503 D61 1.05516 0.00002 0.00213 -0.00151 0.00063 1.05579 D62 -1.03217 0.00000 0.00163 -0.00127 0.00036 -1.03181 D63 1.92804 0.00002 0.00037 -0.00028 0.00009 1.92813 D64 -1.22439 0.00001 0.00052 0.00024 0.00077 -1.22362 D65 -2.17303 0.00001 0.00017 -0.00038 -0.00021 -2.17323 D66 0.95773 -0.00000 0.00032 0.00015 0.00046 0.95819 D67 -0.10677 -0.00002 0.00107 -0.00145 -0.00038 -0.10715 D68 3.02398 -0.00002 0.00122 -0.00092 0.00030 3.02428 D69 -0.00378 -0.00006 0.00062 -0.00128 -0.00067 -0.00445 D70 3.13066 0.00001 0.00114 -0.00077 0.00037 3.13103 D71 -3.13851 -0.00008 -0.00009 -0.00164 -0.00173 -3.14024 D72 -0.00407 -0.00001 0.00043 -0.00112 -0.00069 -0.00476 D73 -3.13238 -0.00001 -0.00144 0.00112 -0.00032 -3.13270 D74 0.01655 -0.00002 -0.00198 0.00166 -0.00033 0.01622 D75 0.00251 0.00001 -0.00074 0.00146 0.00072 0.00322 D76 -3.13175 0.00000 -0.00129 0.00200 0.00071 -3.13104 D77 3.13722 0.00007 0.00063 0.00057 0.00120 3.13842 D78 -0.00256 0.00006 0.00060 0.00033 0.00092 -0.00164 D79 0.00263 0.00000 0.00012 0.00007 0.00018 0.00281 D80 -3.13715 -0.00001 0.00008 -0.00018 -0.00009 -3.13724 D81 0.00033 -0.00000 0.00050 -0.00075 -0.00025 0.00008 D82 -3.14056 -0.00001 -0.00013 -0.00019 -0.00032 -3.14087 D83 3.13447 0.00001 0.00105 -0.00129 -0.00024 3.13423 D84 -0.00642 -0.00000 0.00041 -0.00072 -0.00031 -0.00673 D85 0.00391 -0.00004 -0.00128 0.00052 -0.00076 0.00315 D86 -3.12386 -0.00002 -0.00138 0.00140 0.00002 -3.12384 D87 3.13157 -0.00002 -0.00029 -0.00007 -0.00036 3.13121 D88 0.00380 0.00001 -0.00040 0.00082 0.00042 0.00422 D89 -2.93709 0.00002 -0.00210 0.00332 0.00122 -2.93587 D90 0.20541 0.00004 -0.00106 0.00238 0.00132 0.20673 D91 0.21893 -0.00000 -0.00312 0.00392 0.00081 0.21973 D92 -2.92175 0.00001 -0.00208 0.00298 0.00090 -2.92085 D93 -3.14149 0.00001 0.00020 -0.00015 0.00005 -3.14145 D94 0.00051 0.00001 -0.00039 0.00072 0.00034 0.00085 D95 -0.00173 0.00002 0.00023 0.00009 0.00032 -0.00141 D96 3.14027 0.00002 -0.00035 0.00097 0.00061 3.14089 D97 3.14009 -0.00001 -0.00050 0.00049 -0.00001 3.14007 D98 -0.00192 -0.00001 0.00009 -0.00039 -0.00030 -0.00223 D99 -0.00220 -0.00000 0.00012 -0.00007 0.00006 -0.00215 D100 3.13897 -0.00000 0.00071 -0.00095 -0.00024 3.13874 D101 -3.13179 0.00001 0.00102 -0.00083 0.00019 -3.13159 D102 0.02239 0.00001 0.00096 -0.00057 0.00039 0.02278 D103 0.00890 0.00000 -0.00001 0.00011 0.00010 0.00900 D104 -3.12011 -0.00000 -0.00007 0.00036 0.00030 -3.11981 D105 3.13390 -0.00001 -0.00105 0.00081 -0.00024 3.13366 D106 -0.00508 -0.00001 -0.00113 0.00078 -0.00035 -0.00543 D107 -0.00681 -0.00000 -0.00004 -0.00010 -0.00015 -0.00695 D108 3.13740 0.00000 -0.00012 -0.00014 -0.00026 3.13714 D109 -0.00510 0.00000 0.00019 -0.00017 0.00002 -0.00508 D110 -3.14012 -0.00000 -0.00014 0.00017 0.00004 -3.14009 D111 3.12412 0.00000 0.00024 -0.00042 -0.00018 3.12394 D112 -0.01091 -0.00000 -0.00008 -0.00008 -0.00016 -0.01107 D113 0.00095 -0.00000 -0.00008 0.00016 0.00008 0.00103 D114 -3.13884 0.00000 0.00027 -0.00024 0.00003 -3.13881 D115 3.13990 -0.00000 -0.00001 0.00020 0.00019 3.14009 D116 0.00011 0.00000 0.00035 -0.00021 0.00014 0.00025 D117 -0.00090 -0.00000 -0.00031 0.00022 -0.00009 -0.00099 D118 -3.13958 -0.00001 -0.00077 0.00075 -0.00001 -3.13959 D119 3.13414 0.00000 0.00001 -0.00012 -0.00011 3.13403 D120 -0.00454 -0.00000 -0.00044 0.00041 -0.00003 -0.00457 D121 0.00296 0.00000 0.00026 -0.00022 0.00004 0.00300 D122 -3.14155 0.00001 0.00071 -0.00075 -0.00004 -3.14158 D123 -3.14043 -0.00000 -0.00009 0.00019 0.00009 -3.14034 D124 -0.00176 0.00000 0.00036 -0.00035 0.00001 -0.00175 Item Value Threshold Converged? Maximum Force 0.000540 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.087229 0.000006 NO RMS Displacement 0.011369 0.000004 NO Predicted change in Energy=-1.121539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766546 -1.694137 2.600524 2 9 0 -3.555409 -1.005587 1.761345 3 9 0 -6.983793 -0.957305 -1.419140 4 8 0 -0.809312 0.243552 -1.255356 5 7 0 -2.127908 2.019579 0.710952 6 7 0 1.557363 -1.050679 0.252033 7 7 0 -1.855615 2.731139 -0.407598 8 7 0 -3.677305 3.563260 0.629659 9 7 0 8.634399 0.973934 -1.686491 10 6 0 -1.513005 -0.218119 -0.128124 11 6 0 -0.877574 -1.576431 0.294861 12 6 0 -1.372298 0.819789 1.013105 13 6 0 -2.995688 -0.429931 -0.468242 14 6 0 -0.819503 -2.557370 -0.880457 15 6 0 0.491513 -1.404331 0.901893 16 6 0 -3.943504 -0.807941 0.481235 17 6 0 -3.462343 -0.240871 -1.769037 18 6 0 2.661517 -0.981700 1.075788 19 6 0 -5.285134 -0.991540 0.195495 20 6 0 -4.799764 -0.413985 -2.108759 21 6 0 -3.219048 2.521836 1.306006 22 6 0 2.420892 -1.295037 2.385063 23 6 0 -5.688868 -0.786453 -1.114299 24 6 0 3.956279 -0.574503 0.496709 25 6 0 -2.812124 3.643561 -0.410563 26 6 0 5.154202 -0.716140 1.208406 27 6 0 3.993035 -0.032247 -0.793625 28 6 0 6.359424 -0.317385 0.653173 29 6 0 5.192811 0.368003 -1.360512 30 6 0 6.381685 0.227713 -0.635962 31 6 0 7.627573 0.640126 -1.216895 32 1 0 -1.528362 -1.993188 1.068342 33 1 0 -0.319378 1.087536 1.119459 34 1 0 -1.740815 0.428211 1.960124 35 1 0 -0.162394 -2.174440 -1.662061 36 1 0 -1.816408 -2.710419 -1.300583 37 1 0 -0.436121 -3.522480 -0.541160 38 1 0 -1.005307 1.191012 -1.353162 39 1 0 -2.746721 0.043522 -2.530523 40 1 0 -5.984821 -1.281969 0.968620 41 1 0 -5.149308 -0.264654 -3.122958 42 1 0 -3.630667 2.107641 2.214888 43 1 0 3.106234 -1.301467 3.219555 44 1 0 -2.879993 4.391455 -1.187270 45 1 0 5.155006 -1.151818 2.201223 46 1 0 3.067135 0.073696 -1.346275 47 1 0 7.282027 -0.431923 1.210484 48 1 0 5.212445 0.789301 -2.359117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456189 0.000000 3 F 8.761757 4.676712 0.000000 4 O 4.594103 4.266367 6.292304 0.000000 5 N 5.073464 3.506097 6.081015 2.959617 0.000000 6 N 2.560243 5.331088 8.703613 3.090049 4.818539 7 N 5.958825 4.642923 6.397346 2.828698 1.353371 8 N 7.160472 4.708497 5.963720 4.774843 2.188650 9 N 9.348807 12.821758 15.739411 9.481720 11.075575 10 C 3.849741 2.891646 5.669448 1.406761 2.467680 11 C 2.834267 3.106001 6.372364 2.391687 3.829850 12 C 3.662565 2.942420 6.368890 2.407264 1.449738 13 C 5.016966 2.369753 4.133680 2.419373 2.853706 14 C 3.921473 4.107594 6.391311 2.825918 5.019259 15 C 1.744987 4.156348 7.840103 3.010214 4.315204 16 C 5.240354 1.352171 3.588466 3.734239 3.368090 17 C 6.252084 3.613454 3.610584 2.745379 3.611190 18 C 2.534423 6.254656 9.962793 4.356848 5.663865 19 C 6.549858 2.333246 2.343856 4.864504 4.393246 20 C 7.402699 4.108055 2.353880 4.133323 4.583865 21 C 5.944340 3.572561 5.805527 4.190225 1.340500 22 C 1.715390 6.015727 10.150572 5.104324 5.872045 23 C 7.503078 3.587339 1.341249 4.989075 4.887310 24 C 3.981710 7.629587 11.113154 5.142937 6.617590 25 C 7.096799 5.185001 6.291901 4.035467 2.088843 26 C 4.705953 8.731944 12.421477 6.523392 7.794918 27 C 4.969140 8.028341 11.033483 4.832370 6.628702 28 C 6.080124 10.000279 13.518336 7.439618 8.803383 29 C 6.287611 9.389574 12.248656 6.004334 7.785345 30 C 6.760039 10.296307 13.440745 7.217641 8.799894 31 C 8.191164 11.689199 14.699820 8.446288 10.039367 32 H 2.775539 2.358926 6.084599 3.304484 4.073020 33 H 3.333241 3.907055 7.418914 2.567507 2.075178 34 H 3.346840 2.321215 6.389671 3.352776 2.059788 35 H 4.388992 4.959685 6.933391 2.535862 5.204251 36 H 4.787809 3.912286 5.457961 3.121255 5.149387 37 H 3.828763 4.622363 7.086817 3.851278 5.928267 38 H 5.205303 4.585654 6.353103 0.972450 2.491450 39 H 6.456791 4.491630 4.493284 2.328007 3.846412 40 H 6.958014 2.570378 2.608591 5.836024 5.083541 41 H 8.354579 5.190945 2.597710 4.752028 5.389382 42 H 5.825609 3.146991 5.817517 4.845355 2.127877 43 H 2.451842 6.825790 11.110562 6.143567 6.687203 44 H 8.042330 6.186969 6.745678 4.636535 3.129645 45 H 4.439835 8.722741 12.668674 7.033356 8.082049 46 H 4.898486 7.394609 10.103931 3.881232 5.916681 47 H 6.780625 10.866579 14.515666 8.485658 9.736851 48 H 7.108552 9.852669 12.356472 6.146356 8.051067 6 7 8 9 10 6 N 0.000000 7 N 5.136699 0.000000 8 N 6.988046 2.255412 0.000000 9 N 7.611922 10.712783 12.792467 0.000000 10 C 3.203878 2.982215 4.422359 10.335342 0.000000 11 C 2.491419 4.472713 5.862338 10.045284 1.558108 12 C 3.558201 2.430072 3.603710 10.365595 1.549017 13 C 4.651279 3.360923 4.197090 11.777685 1.535869 14 C 3.033503 5.409754 6.921676 10.124033 2.553242 15 C 1.297469 4.932128 6.490772 8.869186 2.546787 16 C 5.510988 4.204092 4.381814 12.887115 2.574205 17 C 5.471559 3.642517 4.502373 12.157867 2.548143 18 C 1.379306 6.032419 7.812577 6.865130 4.411246 19 C 6.842986 5.097417 4.849723 14.183030 3.864177 20 C 6.811151 4.631821 4.957553 13.512267 3.842403 21 C 6.057048 2.199818 1.323634 12.322956 3.531949 22 C 2.314133 6.503657 7.992027 7.767461 4.790762 23 C 7.378654 5.250401 5.099783 14.442380 4.328207 24 C 2.457928 6.747085 8.683914 5.389696 5.516384 25 C 6.447273 1.321905 1.355377 11.822765 4.084122 26 C 3.736820 7.977013 9.830755 4.832033 6.818064 27 C 2.839560 6.480125 8.589966 4.832377 5.549226 28 C 4.874261 8.826415 10.760850 3.509564 7.911727 29 C 4.222493 7.494849 9.635840 3.509692 6.843266 30 C 5.069211 8.612340 10.672907 2.595222 7.923559 31 C 6.470241 9.744647 11.821791 1.160020 9.245116 32 H 3.328120 4.960319 5.973652 10.939589 2.140710 33 H 2.974315 2.719073 4.200570 9.383836 2.164703 34 H 3.997833 3.304960 3.917737 11.010934 2.197821 35 H 2.807874 5.339042 7.108290 9.343255 2.829188 36 H 4.067884 5.514482 6.822597 11.087954 2.770970 37 H 3.273062 6.414090 7.879328 10.188417 3.499869 38 H 3.764186 1.997274 4.086406 9.647909 1.934974 39 H 5.240709 3.538949 4.820923 11.450237 2.713306 40 H 7.579679 5.920249 5.377339 15.028649 4.725650 41 H 7.549028 5.215013 5.558944 13.913594 4.711040 42 H 6.383058 3.227536 2.152661 12.920444 3.922162 43 H 3.356797 7.351061 8.740111 7.733521 5.806717 44 H 7.167883 2.100926 2.150080 12.021227 4.923273 45 H 4.092995 8.428055 10.134668 5.633765 7.124607 46 H 2.469457 5.672441 7.846582 5.649832 4.748340 47 H 5.837231 9.804062 11.679289 3.492535 8.898886 48 H 4.854199 7.585290 9.780352 3.492318 7.157087 11 12 13 14 15 11 C 0.000000 12 C 2.549999 0.000000 13 C 2.526498 2.528158 0.000000 14 C 1.531987 3.911056 3.071107 0.000000 15 C 1.507483 2.903940 3.871342 2.495002 0.000000 16 C 3.166266 3.089254 1.393827 3.830677 4.494664 17 C 3.567131 3.637802 1.394840 3.624961 4.911261 18 C 3.672698 4.418252 5.890028 4.292683 2.217605 19 C 4.447309 4.388586 2.448983 4.852974 5.834299 20 C 4.744707 4.797474 2.438492 4.684581 6.167854 21 C 4.827081 2.528486 3.451199 6.027999 5.417228 22 C 3.915099 4.554453 6.182967 4.770457 2.436029 23 C 5.075268 5.073327 2.792440 5.186669 6.530230 24 C 4.940722 5.532129 7.020105 5.351303 3.585721 25 C 5.611454 3.474711 4.078033 6.530152 6.173959 26 C 6.160924 6.707639 8.325489 6.590799 4.723159 27 C 5.224187 5.725123 7.007586 5.435467 4.125294 28 C 7.354436 7.823186 9.422757 7.675060 5.972913 29 C 6.585640 6.995629 8.275528 6.703446 5.510159 30 C 7.537785 7.949479 9.401901 7.724867 6.302594 31 C 8.918299 9.273772 10.703232 9.038267 7.719613 32 H 1.093383 2.817845 2.637785 2.149093 2.110534 33 H 2.843987 1.091622 3.462099 4.187496 2.629502 34 H 2.745337 1.089029 2.864973 4.222725 3.075931 35 H 2.167634 4.193541 3.534978 1.090565 2.755816 36 H 2.170894 4.244144 2.698911 1.092588 3.447211 37 H 2.163543 4.706110 4.015042 1.092494 2.725704 38 H 3.223512 2.423160 2.715171 3.782636 3.749872 39 H 3.755096 3.879295 2.130527 3.633390 4.935981 40 H 5.159906 5.068998 3.424246 5.632605 6.477834 41 H 5.625829 5.705159 3.422413 5.388187 7.022617 42 H 4.983815 2.864101 3.747219 6.264673 5.572277 43 H 4.949764 5.424518 7.182818 5.813674 3.495555 44 H 6.466998 4.457757 4.876079 7.254373 7.023019 45 H 6.340862 6.921312 8.607031 6.867830 4.847700 46 H 4.580063 5.082509 6.146739 4.716508 3.724601 47 H 8.290196 8.746603 10.413911 8.632748 6.866723 48 H 7.051852 7.398084 8.510897 7.054859 6.142752 16 17 18 19 20 16 C 0.000000 17 C 2.369980 0.000000 18 C 6.634002 6.792901 0.000000 19 C 1.383953 2.783065 7.995265 0.000000 20 C 2.756166 1.390710 8.132302 2.424611 0.000000 21 C 3.506066 4.140970 6.849001 4.224424 4.772665 22 C 6.660882 7.278754 1.367583 8.016804 8.550354 23 C 2.364844 2.384063 8.635017 1.385865 1.384987 24 C 7.903246 7.764076 1.475653 9.255721 9.136877 25 C 4.678803 4.166179 7.318676 5.288407 4.826828 26 C 9.127183 9.128850 2.510297 10.491977 10.496491 27 C 8.075619 7.521809 2.483768 9.379926 8.898798 28 C 10.316033 10.116327 3.780799 11.673032 11.496307 29 C 9.393995 8.686157 3.763603 10.679740 10.051017 30 C 10.436965 9.920097 4.269944 11.759786 11.296270 31 C 11.784327 11.138548 5.705123 13.091798 12.503810 32 H 2.753619 3.855077 4.310249 3.984784 4.825964 33 H 4.139378 4.470604 3.628964 5.462142 5.722745 34 H 2.926947 4.161486 4.706424 4.206162 5.159677 35 H 4.556076 3.826199 4.110099 5.576041 4.980356 36 H 3.364348 3.004533 5.356063 4.150284 3.850607 37 H 4.551456 4.629758 4.320352 5.519171 5.582248 38 H 3.999228 2.874068 4.905717 5.047652 4.188657 39 H 3.350815 1.082985 6.580698 3.866014 2.145270 40 H 2.151563 3.865429 8.652214 1.082420 3.409987 41 H 3.839183 2.163219 8.896774 3.399844 1.083088 42 H 3.406470 4.627688 7.101630 4.052176 5.139971 43 H 7.578969 8.316076 2.212637 8.925024 9.575143 44 H 5.563154 4.704894 8.043666 6.055855 5.256132 45 H 9.266040 9.531605 2.740992 10.632270 10.872801 46 H 7.298365 6.550707 2.672971 8.559917 7.918795 47 H 11.255476 11.151481 4.655052 12.620495 12.529460 48 H 9.718548 8.755649 4.630577 10.949730 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.895057 0.000000 23 C 4.785673 8.847168 0.000000 24 C 7.856692 2.538201 9.781060 0.000000 25 C 2.090565 7.719438 5.328783 8.026611 0.000000 26 C 8.978048 3.031605 11.089278 1.400569 9.224446 27 C 7.933848 3.764350 9.716527 1.400126 7.743932 28 C 10.011718 4.412175 12.186276 2.421920 10.046787 29 C 9.083430 4.947583 10.945517 2.422107 8.701188 30 C 10.060235 5.208958 12.122524 2.794474 9.810451 31 C 11.294028 6.620309 13.393030 4.229676 10.893028 32 H 4.827044 4.221110 4.850767 5.693919 5.967256 33 H 3.240386 3.845450 6.110068 4.629410 3.884329 34 H 2.645054 4.524374 5.149233 5.966901 4.135980 35 H 6.340944 4.881180 5.724375 4.917677 6.514326 36 H 6.011506 5.791545 4.328082 6.412200 6.492815 37 H 6.905829 4.656909 5.950267 5.390818 7.550801 38 H 3.707144 5.647441 5.089516 5.581792 3.188743 39 H 4.591741 7.256648 3.369091 7.380806 4.178372 40 H 4.715110 8.524229 2.161406 9.977409 6.019053 41 H 5.577289 9.418487 2.144320 9.803556 5.300346 42 H 1.080302 6.944677 4.867798 8.228474 3.149929 43 H 7.634692 1.079867 9.818419 2.943628 8.523967 44 H 3.134782 8.555533 5.891166 8.615750 1.080383 45 H 9.188141 2.744028 11.345298 2.162315 9.658791 46 H 7.248730 4.026654 8.801208 2.146469 6.941555 47 H 10.909005 5.074962 13.182352 3.404468 11.005873 48 H 9.355473 5.885956 11.084728 3.404946 8.737126 26 27 28 29 30 26 C 0.000000 27 C 2.413327 0.000000 28 C 1.385586 2.788248 0.000000 29 C 2.788584 1.386011 2.426040 0.000000 30 C 2.408167 2.407922 1.399820 1.399312 0.000000 31 C 3.720095 3.720364 2.454014 2.454127 1.435202 32 H 6.804935 6.148010 8.074518 7.526535 8.390822 33 H 5.763787 4.848784 6.840879 6.087053 6.980333 34 H 7.029643 6.377475 8.238805 7.688005 8.529646 35 H 6.215498 4.755077 7.165408 5.935753 7.046147 36 H 7.672130 6.417105 8.740023 7.655679 8.734018 37 H 6.495248 5.644722 7.607792 6.891449 7.781736 38 H 6.938185 5.176182 7.780739 6.252525 7.483980 39 H 8.773897 6.960378 9.653396 8.031836 9.324756 40 H 11.155963 10.209061 12.385892 11.536322 12.561222 41 H 11.186012 9.437279 12.112508 10.510276 11.806412 42 H 9.282277 8.470602 10.398154 9.677995 10.578689 43 H 2.929420 4.301506 4.258871 5.302636 5.285072 44 H 9.817082 8.183069 10.532200 9.021550 10.169531 45 H 1.084205 3.401872 2.131516 3.872627 3.384888 46 H 3.392063 1.083483 3.871680 2.146001 3.393303 47 H 2.146723 3.872165 1.083932 3.408038 2.157567 48 H 3.872592 2.147712 3.407962 1.084015 2.156795 31 32 33 34 35 31 C 0.000000 32 H 9.797336 0.000000 33 H 8.295346 3.309851 0.000000 34 H 9.894698 2.589128 1.778176 0.000000 35 H 8.294790 3.058402 4.289753 4.731324 0.000000 36 H 10.021074 2.491826 4.745752 4.526469 1.775866 37 H 9.099839 2.474312 4.901381 4.854545 1.774418 38 H 8.651512 4.034402 2.568084 3.478606 3.483128 39 H 10.474136 4.310965 4.506032 4.617980 3.514588 40 H 13.920065 4.513957 6.142845 4.681814 6.451174 41 H 12.949918 5.802247 6.569226 6.159188 5.536317 42 H 11.860805 4.748795 3.633897 2.541049 6.737645 43 H 6.625284 5.156130 4.674672 5.298287 5.939375 44 H 11.157164 6.904953 4.774268 5.187593 7.121920 45 H 4.583468 6.830720 6.012803 7.078628 6.651726 46 H 4.597301 5.587574 4.310010 5.845882 3.947618 47 H 2.675978 8.948782 7.752316 9.094694 8.167452 48 H 2.675774 8.057803 6.541445 8.193537 6.177260 36 37 38 39 40 36 H 0.000000 37 H 1.772388 0.000000 38 H 3.985199 4.816671 0.000000 39 H 3.156331 4.691781 2.394877 0.000000 40 H 4.956352 6.171499 6.025103 4.948355 0.000000 41 H 4.517858 6.284365 4.735387 2.493667 4.298141 42 H 6.234082 7.035566 4.523682 5.249844 4.310996 43 H 6.830022 5.623536 6.635281 8.314414 9.365595 44 H 7.181969 8.307848 3.712790 4.552649 6.817299 45 H 7.955658 6.663438 7.488121 9.287386 11.208568 46 H 5.621599 5.084633 4.222940 5.933319 9.441106 47 H 9.709712 8.496446 8.825309 10.714334 13.296252 48 H 7.922960 7.335034 6.311398 7.995867 11.863505 41 42 43 44 45 41 H 0.000000 42 H 6.035449 0.000000 43 H 10.462142 7.616903 0.000000 44 H 5.529560 4.165813 9.362927 0.000000 45 H 11.632405 9.370822 2.292785 10.333004 0.000000 46 H 8.413145 7.853621 4.768586 7.350964 4.294861 47 H 13.166046 11.249226 4.714840 11.501341 2.454390 48 H 10.443189 10.042916 6.318941 8.935116 4.956606 46 47 48 46 H 0.000000 47 H 4.955601 0.000000 48 H 2.477961 4.303092 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833217 0.0626512 0.0596714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9175361647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8753996960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000189 -0.000068 -0.000692 Rot= 1.000000 0.000004 0.000051 0.000010 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3616. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3375 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2339 2230. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99641920 A.U. after 9 cycles NFock= 9 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 -0.000007993 0.000012812 -0.000055158 2 9 0.000013037 0.000027884 0.000015304 3 9 0.000049943 0.000024773 0.000021345 4 8 0.000026456 0.000266079 -0.000016973 5 7 0.000004681 -0.000052480 0.000099694 6 7 -0.000041985 -0.000089246 0.000078087 7 7 -0.000168186 0.000000684 -0.000046533 8 7 0.000301939 -0.000206097 -0.000053157 9 7 -0.000014232 -0.000006736 0.000012616 10 6 0.000011981 0.000029211 0.000026552 11 6 0.000004334 -0.000077986 0.000025359 12 6 -0.000038188 0.000021728 0.000095051 13 6 -0.000051983 -0.000011918 -0.000046685 14 6 -0.000009292 -0.000099897 -0.000070076 15 6 -0.000092042 0.000102419 0.000028022 16 6 -0.000048670 -0.000025075 0.000025421 17 6 -0.000024998 0.000049085 -0.000029684 18 6 -0.000034392 0.000001865 0.000057347 19 6 0.000080837 0.000013957 0.000065465 20 6 0.000004857 -0.000011339 0.000015524 21 6 -0.000102701 -0.000211725 0.000278643 22 6 0.000076518 0.000016961 0.000008934 23 6 -0.000064974 -0.000024727 -0.000082266 24 6 0.000080524 -0.000054663 0.000070615 25 6 0.000085409 0.000324186 -0.000306377 26 6 0.000070808 -0.000000844 0.000014956 27 6 0.000033931 0.000116167 -0.000196322 28 6 -0.000060214 -0.000054061 0.000100738 29 6 -0.000058438 -0.000021957 0.000008419 30 6 0.000002113 0.000025576 -0.000070069 31 6 -0.000027873 0.000007540 -0.000005848 32 1 0.000004557 0.000010822 -0.000005318 33 1 0.000021242 -0.000013234 0.000033899 34 1 -0.000003354 -0.000000998 -0.000013852 35 1 0.000005444 0.000004174 0.000001267 36 1 0.000039452 -0.000023711 -0.000000423 37 1 -0.000002579 0.000011449 -0.000021015 38 1 -0.000077387 -0.000082369 -0.000058627 39 1 -0.000040421 0.000004584 0.000013839 40 1 -0.000014155 -0.000006091 0.000001808 41 1 -0.000012024 0.000004778 -0.000015720 42 1 -0.000005608 -0.000026520 0.000023193 43 1 0.000045295 -0.000004396 -0.000011056 44 1 0.000009273 0.000022058 -0.000035772 45 1 -0.000009414 -0.000009153 0.000018479 46 1 0.000041007 0.000005631 0.000009768 47 1 0.000008710 -0.000008815 0.000020764 48 1 -0.000011246 0.000019618 -0.000030179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324186 RMS 0.000076766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352743 RMS 0.000063949 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= -5.68D-06 DEPred=-1.12D-05 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 4.2426D-01 1.2157D-01 Trust test= 5.07D-01 RLast= 4.05D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00421 0.00681 0.00691 0.00838 Eigenvalues --- 0.00850 0.01088 0.01246 0.01460 0.01610 Eigenvalues --- 0.01669 0.01707 0.01728 0.01794 0.01890 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02181 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02369 0.02448 0.02494 Eigenvalues --- 0.02560 0.02583 0.02700 0.03806 0.04863 Eigenvalues --- 0.04928 0.05316 0.05470 0.05603 0.05664 Eigenvalues --- 0.05885 0.06744 0.07397 0.09169 0.12673 Eigenvalues --- 0.14132 0.15709 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16044 0.16136 0.16890 Eigenvalues --- 0.17426 0.18872 0.19979 0.21757 0.22233 Eigenvalues --- 0.22435 0.22540 0.22964 0.23450 0.23752 Eigenvalues --- 0.24055 0.24337 0.24538 0.24833 0.24968 Eigenvalues --- 0.24999 0.24999 0.25000 0.25210 0.25645 Eigenvalues --- 0.26686 0.27549 0.28392 0.29041 0.29481 Eigenvalues --- 0.29871 0.31417 0.32589 0.33311 0.34380 Eigenvalues --- 0.34515 0.34530 0.34611 0.34840 0.35149 Eigenvalues --- 0.35219 0.35358 0.35486 0.35491 0.35573 Eigenvalues --- 0.35618 0.35691 0.35724 0.35934 0.36021 Eigenvalues --- 0.36287 0.38759 0.40009 0.41928 0.42521 Eigenvalues --- 0.43027 0.43155 0.44288 0.45415 0.46206 Eigenvalues --- 0.46587 0.46813 0.47185 0.47515 0.47648 Eigenvalues --- 0.47799 0.48180 0.48362 0.49481 0.51956 Eigenvalues --- 0.52815 0.53237 0.54863 0.56234 0.60531 Eigenvalues --- 0.61885 0.65109 1.27757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.46087227D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64104 0.35787 0.13461 -0.11257 -0.03695 RFO-DIIS coefs: 0.01600 Iteration 1 RMS(Cart)= 0.00853334 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29755 -0.00000 0.00000 -0.00010 -0.00009 3.29745 R2 3.24162 0.00005 -0.00009 0.00017 0.00008 3.24170 R3 2.55523 0.00001 -0.00001 -0.00001 -0.00002 2.55521 R4 2.53459 -0.00006 0.00004 -0.00005 -0.00001 2.53458 R5 2.65839 0.00010 -0.00013 0.00028 0.00015 2.65855 R6 1.83766 -0.00006 -0.00004 0.00004 0.00000 1.83767 R7 2.55750 0.00023 -0.00025 0.00052 0.00026 2.55777 R8 2.73961 -0.00017 -0.00004 -0.00003 -0.00008 2.73953 R9 2.53318 -0.00011 0.00011 -0.00025 -0.00014 2.53303 R10 2.45186 -0.00001 0.00002 -0.00001 0.00001 2.45187 R11 2.60651 0.00007 -0.00005 0.00008 0.00003 2.60654 R12 2.49804 -0.00009 0.00004 -0.00010 -0.00006 2.49798 R13 2.50131 0.00011 -0.00014 0.00028 0.00014 2.50144 R14 2.56129 0.00009 0.00000 0.00002 0.00002 2.56131 R15 2.19212 -0.00002 0.00001 -0.00004 -0.00002 2.19210 R16 2.94440 0.00012 -0.00044 0.00067 0.00023 2.94463 R17 2.92722 -0.00005 -0.00012 0.00007 -0.00005 2.92717 R18 2.90237 0.00010 0.00019 -0.00014 0.00006 2.90243 R19 2.89504 0.00013 0.00000 0.00018 0.00018 2.89522 R20 2.84873 0.00005 -0.00016 0.00026 0.00010 2.84883 R21 2.06619 -0.00001 -0.00002 0.00004 0.00002 2.06621 R22 2.06287 0.00002 0.00003 -0.00001 0.00002 2.06288 R23 2.05797 -0.00001 -0.00001 0.00000 -0.00001 2.05796 R24 2.63395 0.00002 0.00009 -0.00007 0.00002 2.63397 R25 2.63586 0.00005 0.00000 0.00000 0.00000 2.63587 R26 2.06087 0.00000 0.00007 -0.00010 -0.00002 2.06085 R27 2.06469 -0.00003 -0.00004 0.00002 -0.00002 2.06467 R28 2.06451 -0.00002 0.00000 -0.00001 -0.00001 2.06450 R29 2.61529 -0.00005 0.00002 -0.00006 -0.00003 2.61526 R30 2.62806 0.00001 -0.00001 0.00005 0.00004 2.62810 R31 2.04654 -0.00003 -0.00001 -0.00003 -0.00004 2.04651 R32 2.58436 -0.00006 0.00004 -0.00008 -0.00004 2.58431 R33 2.78858 0.00006 -0.00005 0.00011 0.00007 2.78865 R34 2.61890 0.00006 -0.00005 0.00010 0.00005 2.61895 R35 2.04548 0.00001 -0.00001 0.00001 0.00001 2.04549 R36 2.61725 -0.00001 -0.00002 -0.00001 -0.00003 2.61721 R37 2.04674 0.00002 -0.00001 0.00002 0.00001 2.04675 R38 2.04148 0.00003 -0.00004 0.00009 0.00005 2.04152 R39 2.04065 0.00002 -0.00002 0.00004 0.00002 2.04067 R40 2.64669 0.00001 0.00002 -0.00003 -0.00001 2.64668 R41 2.64586 0.00018 -0.00008 0.00021 0.00013 2.64598 R42 2.04163 0.00004 -0.00006 0.00014 0.00007 2.04170 R43 2.61838 -0.00009 0.00004 -0.00012 -0.00008 2.61830 R44 2.04885 0.00002 -0.00003 0.00008 0.00005 2.04890 R45 2.61918 -0.00008 0.00003 -0.00008 -0.00005 2.61913 R46 2.04749 -0.00004 0.00002 -0.00006 -0.00003 2.04745 R47 2.64528 0.00011 -0.00004 0.00012 0.00008 2.64536 R48 2.04834 0.00002 -0.00001 0.00004 0.00003 2.04836 R49 2.64432 0.00002 0.00000 -0.00000 0.00000 2.64432 R50 2.04849 0.00003 -0.00002 0.00006 0.00004 2.04853 R51 2.71214 -0.00004 0.00000 -0.00001 -0.00001 2.71213 A1 1.56189 0.00007 -0.00011 0.00026 0.00015 1.56205 A2 1.87498 0.00000 -0.00039 0.00055 0.00017 1.87515 A3 2.09730 -0.00013 -0.00030 0.00034 0.00003 2.09733 A4 1.91098 0.00007 0.00016 -0.00015 0.00001 1.91099 A5 2.26766 0.00006 0.00005 -0.00006 -0.00001 2.26765 A6 1.95208 0.00006 -0.00015 0.00028 0.00013 1.95221 A7 1.79176 0.00015 -0.00059 0.00108 0.00049 1.79226 A8 1.79034 0.00035 -0.00072 0.00155 0.00082 1.79116 A9 1.87510 0.00012 -0.00045 0.00092 0.00048 1.87557 A10 1.90183 -0.00004 -0.00040 0.00036 -0.00004 1.90179 A11 1.92913 -0.00003 0.00009 0.00005 0.00014 1.92927 A12 1.92524 -0.00012 -0.00034 0.00010 -0.00025 1.92500 A13 1.91091 0.00003 0.00056 -0.00055 0.00001 1.91092 A14 1.92117 0.00004 0.00051 -0.00083 -0.00032 1.92085 A15 1.94485 0.00011 0.00018 0.00012 0.00030 1.94514 A16 1.96078 -0.00009 -0.00062 0.00064 0.00002 1.96080 A17 1.85625 -0.00002 0.00006 -0.00017 -0.00011 1.85614 A18 1.92581 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-0.00017 1.98581 A37 2.11316 0.00002 -0.00014 0.00017 0.00003 2.11320 A38 2.18401 0.00007 -0.00001 0.00014 0.00013 2.18413 A39 2.08216 -0.00002 0.00016 -0.00022 -0.00006 2.08210 A40 2.04240 0.00002 -0.00019 0.00029 0.00010 2.04249 A41 2.15862 0.00001 0.00003 -0.00007 -0.00004 2.15858 A42 2.13256 -0.00001 0.00007 -0.00010 -0.00003 2.13252 A43 2.06037 0.00002 0.00003 0.00005 0.00009 2.06046 A44 2.09024 -0.00002 -0.00010 0.00005 -0.00005 2.09018 A45 2.00364 0.00000 0.00003 -0.00001 0.00002 2.00366 A46 2.07353 0.00011 -0.00012 0.00030 0.00018 2.07371 A47 2.20594 -0.00011 0.00008 -0.00028 -0.00019 2.20575 A48 2.04644 0.00000 0.00001 -0.00000 0.00000 2.04645 A49 2.11153 0.00001 -0.00001 0.00003 0.00002 2.11155 A50 2.12521 -0.00001 -0.00000 -0.00002 -0.00003 2.12518 A51 2.06626 -0.00000 0.00000 -0.00001 -0.00001 2.06625 A52 2.11992 0.00001 -0.00002 0.00003 0.00001 2.11993 A53 2.09701 -0.00000 0.00002 -0.00002 0.00000 2.09701 A54 1.92813 -0.00026 0.00033 -0.00083 -0.00050 1.92763 A55 2.14118 0.00012 -0.00010 0.00035 0.00025 2.14144 A56 2.21385 0.00014 -0.00024 0.00048 0.00025 2.21410 A57 1.92116 -0.00005 0.00007 -0.00020 -0.00013 1.92103 A58 2.11019 0.00006 -0.00012 0.00030 0.00018 2.11037 A59 2.25174 -0.00002 0.00005 -0.00010 -0.00005 2.25169 A60 2.06828 -0.00001 0.00001 -0.00004 -0.00003 2.06825 A61 2.08386 0.00000 -0.00000 0.00001 0.00001 2.08387 A62 2.13104 0.00000 -0.00001 0.00003 0.00002 2.13107 A63 2.12134 -0.00012 0.00013 -0.00032 -0.00019 2.12115 A64 2.08467 0.00008 -0.00010 0.00023 0.00014 2.08481 A65 2.07718 0.00003 -0.00003 0.00008 0.00006 2.07723 A66 2.00344 -0.00032 0.00081 -0.00164 -0.00083 2.00261 A67 2.12337 0.00014 -0.00039 0.00075 0.00037 2.12374 A68 2.15636 0.00018 -0.00043 0.00089 0.00046 2.15682 A69 2.10743 -0.00002 0.00002 -0.00005 -0.00004 2.10739 A70 2.10202 0.00000 0.00003 -0.00005 -0.00003 2.10199 A71 2.07367 0.00002 -0.00004 0.00011 0.00006 2.07373 A72 2.10773 -0.00002 0.00003 -0.00007 -0.00004 2.10768 A73 2.07774 0.00003 -0.00001 0.00005 0.00004 2.07778 A74 2.09772 -0.00000 -0.00002 0.00002 0.00000 2.09772 A75 2.08856 -0.00001 -0.00001 0.00001 0.00001 2.08856 A76 2.09893 -0.00001 0.00000 -0.00003 -0.00003 2.09890 A77 2.09568 0.00002 0.00000 0.00002 0.00002 2.09570 A78 2.08831 -0.00003 -0.00000 -0.00001 -0.00001 2.08830 A79 2.09982 0.00000 -0.00000 -0.00001 -0.00001 2.09981 A80 2.09505 0.00002 0.00001 0.00002 0.00002 2.09508 A81 2.09714 0.00005 -0.00001 0.00004 0.00003 2.09717 A82 2.09263 -0.00002 0.00001 -0.00003 -0.00002 2.09261 A83 2.09341 -0.00003 -0.00000 -0.00001 -0.00001 2.09340 A84 3.14182 -0.00002 -0.00046 0.00100 0.00053 3.14235 A85 3.14113 0.00000 -0.00004 0.00007 0.00003 3.14116 D1 0.00680 0.00000 0.00008 -0.00004 0.00004 0.00683 D2 3.13931 -0.00001 0.00037 -0.00087 -0.00050 3.13881 D3 -0.00532 0.00001 -0.00052 0.00079 0.00027 -0.00504 D4 3.12305 0.00000 -0.00015 0.00021 0.00005 3.12310 D5 -2.83982 -0.00001 0.00083 -0.00238 -0.00155 -2.84137 D6 -0.75394 -0.00010 -0.00006 -0.00154 -0.00159 -0.75554 D7 1.35935 -0.00009 0.00037 -0.00230 -0.00193 1.35742 D8 3.03428 0.00005 0.00031 0.00051 0.00083 3.03511 D9 0.00938 0.00005 0.00103 -0.00043 0.00060 0.00998 D10 -1.03041 0.00004 0.00083 -0.00000 0.00083 -1.02959 D11 1.05595 -0.00002 0.00042 0.00030 0.00072 1.05666 D12 3.11884 0.00001 0.00048 0.00028 0.00076 3.11960 D13 1.96756 0.00004 -0.00006 0.00117 0.00111 1.96867 D14 -2.22926 -0.00002 -0.00047 0.00147 0.00100 -2.22827 D15 -0.16637 0.00001 -0.00041 0.00145 0.00104 -0.16533 D16 -0.01566 -0.00004 -0.00105 0.00056 -0.00050 -0.01616 D17 3.13260 -0.00002 -0.00045 0.00032 -0.00013 3.13247 D18 -3.02561 -0.00003 -0.00021 -0.00055 -0.00075 -3.02636 D19 0.12266 -0.00000 0.00039 -0.00078 -0.00039 0.12227 D20 -0.00620 -0.00001 0.00039 -0.00073 -0.00034 -0.00654 D21 -3.13828 0.00001 0.00008 0.00014 0.00022 -3.13806 D22 0.00197 0.00001 -0.00082 0.00139 0.00057 0.00254 D23 -3.12720 0.00001 -0.00020 0.00044 0.00024 -3.12695 D24 -0.00034 -0.00004 -0.00072 0.00020 -0.00052 -0.00086 D25 3.13533 -0.00001 -0.00028 0.00020 -0.00008 3.13526 D26 0.01428 0.00002 0.00056 -0.00039 0.00017 0.01445 D27 -3.13432 -0.00001 -0.00007 -0.00014 -0.00022 -3.13454 D28 -0.00865 0.00001 0.00012 0.00011 0.00024 -0.00841 D29 3.13899 -0.00002 -0.00033 0.00011 -0.00022 3.13877 D30 -0.92702 0.00001 0.00552 0.00021 0.00574 -0.92129 D31 1.24431 0.00004 0.00505 0.00113 0.00619 1.25049 D32 -2.99259 -0.00003 0.00490 0.00077 0.00567 -2.98692 D33 -2.99787 0.00005 0.00646 -0.00082 0.00564 -2.99223 D34 -0.82654 0.00008 0.00599 0.00010 0.00609 -0.82045 D35 1.21974 0.00002 0.00584 -0.00026 0.00558 1.22532 D36 1.16861 0.00005 0.00568 0.00051 0.00619 1.17480 D37 -2.94325 0.00008 0.00521 0.00143 0.00664 -2.93661 D38 -0.89696 0.00002 0.00506 0.00107 0.00613 -0.89083 D39 1.23341 -0.00012 -0.00352 -0.00044 -0.00395 1.22946 D40 -0.85060 -0.00005 -0.00311 -0.00069 -0.00380 -0.85441 D41 -2.95770 -0.00007 -0.00308 -0.00080 -0.00388 -2.96158 D42 -2.99533 -0.00007 -0.00450 0.00095 -0.00354 -2.99887 D43 1.20384 0.00000 -0.00409 0.00070 -0.00340 1.20045 D44 -0.90326 -0.00002 -0.00406 0.00059 -0.00347 -0.90672 D45 -0.88474 -0.00008 -0.00369 -0.00021 -0.00390 -0.88864 D46 -2.96875 -0.00001 -0.00329 -0.00047 -0.00375 -2.97251 D47 1.20733 -0.00003 -0.00325 -0.00057 -0.00382 1.20351 D48 -3.07344 0.00007 -0.00001 0.00071 0.00070 -3.07274 D49 0.06211 0.00006 -0.00000 0.00028 0.00028 0.06239 D50 1.14750 -0.00007 0.00014 -0.00011 0.00002 1.14752 D51 -2.00014 -0.00008 0.00015 -0.00054 -0.00039 -2.00054 D52 -0.97167 0.00003 -0.00012 0.00065 0.00053 -0.97114 D53 2.16388 0.00001 -0.00011 0.00022 0.00011 2.16399 D54 1.11770 -0.00001 -0.00129 0.00121 -0.00008 1.11761 D55 -0.98467 -0.00002 -0.00132 0.00120 -0.00012 -0.98479 D56 -3.07227 -0.00003 -0.00133 0.00116 -0.00017 -3.07244 D57 -1.07317 0.00001 -0.00055 0.00010 -0.00045 -1.07362 D58 3.10765 0.00000 -0.00057 0.00009 -0.00048 3.10716 D59 1.02005 -0.00000 -0.00058 0.00005 -0.00053 1.01952 D60 -3.12503 0.00002 -0.00087 0.00080 -0.00006 -3.12509 D61 1.05579 0.00001 -0.00090 0.00080 -0.00010 1.05569 D62 -1.03181 0.00000 -0.00090 0.00075 -0.00015 -1.03196 D63 1.92813 -0.00005 -0.00072 0.00028 -0.00044 1.92770 D64 -1.22362 -0.00007 -0.00039 -0.00065 -0.00104 -1.22466 D65 -2.17323 0.00003 -0.00102 0.00110 0.00009 -2.17315 D66 0.95819 0.00002 -0.00069 0.00017 -0.00051 0.95768 D67 -0.10715 0.00002 -0.00052 0.00044 -0.00008 -0.10723 D68 3.02428 0.00001 -0.00019 -0.00049 -0.00068 3.02360 D69 -0.00445 0.00001 0.00020 -0.00026 -0.00006 -0.00451 D70 3.13103 -0.00000 -0.00001 -0.00016 -0.00017 3.13086 D71 -3.14024 0.00003 0.00019 0.00015 0.00034 -3.13990 D72 -0.00476 0.00001 -0.00002 0.00026 0.00023 -0.00453 D73 -3.13270 -0.00000 0.00006 -0.00002 0.00003 -3.13266 D74 0.01622 0.00000 0.00012 0.00004 0.00016 0.01638 D75 0.00322 -0.00002 0.00007 -0.00043 -0.00036 0.00287 D76 -3.13104 -0.00001 0.00013 -0.00037 -0.00024 -3.13128 D77 3.13842 -0.00001 -0.00023 0.00015 -0.00009 3.13833 D78 -0.00164 -0.00001 -0.00019 0.00011 -0.00008 -0.00172 D79 0.00281 0.00000 -0.00003 0.00005 0.00001 0.00282 D80 -3.13724 0.00000 0.00001 0.00001 0.00002 -3.13722 D81 0.00008 0.00001 -0.00006 0.00030 0.00023 0.00032 D82 -3.14087 0.00000 0.00005 0.00002 0.00006 -3.14081 D83 3.13423 0.00001 -0.00012 0.00023 0.00011 3.13434 D84 -0.00673 -0.00000 -0.00001 -0.00005 -0.00006 -0.00679 D85 0.00315 -0.00001 0.00086 -0.00139 -0.00053 0.00262 D86 -3.12384 -0.00001 0.00046 -0.00075 -0.00029 -3.12413 D87 3.13121 -0.00000 0.00018 -0.00035 -0.00017 3.13104 D88 0.00422 -0.00000 -0.00022 0.00029 0.00007 0.00429 D89 -2.93587 0.00001 -0.00054 0.00136 0.00082 -2.93505 D90 0.20673 0.00002 -0.00075 0.00201 0.00125 0.20798 D91 0.21973 0.00000 0.00017 0.00028 0.00045 0.22019 D92 -2.92085 0.00002 -0.00005 0.00093 0.00089 -2.91997 D93 -3.14145 0.00001 -0.00013 0.00035 0.00021 -3.14123 D94 0.00085 -0.00001 0.00004 -0.00020 -0.00016 0.00069 D95 -0.00141 0.00001 -0.00018 0.00039 0.00021 -0.00120 D96 3.14089 -0.00001 0.00000 -0.00016 -0.00016 3.14073 D97 3.14007 -0.00001 0.00018 -0.00052 -0.00034 3.13974 D98 -0.00223 0.00000 0.00000 0.00003 0.00004 -0.00219 D99 -0.00215 -0.00001 0.00007 -0.00024 -0.00017 -0.00232 D100 3.13874 0.00001 -0.00011 0.00031 0.00020 3.13894 D101 -3.13159 0.00001 -0.00019 0.00054 0.00034 -3.13125 D102 0.02278 0.00001 -0.00014 0.00041 0.00027 0.02305 D103 0.00900 -0.00000 0.00002 -0.00011 -0.00009 0.00891 D104 -3.11981 -0.00001 0.00007 -0.00024 -0.00016 -3.11998 D105 3.13366 -0.00001 0.00019 -0.00051 -0.00032 3.13334 D106 -0.00543 -0.00001 0.00013 -0.00039 -0.00026 -0.00569 D107 -0.00695 0.00000 -0.00002 0.00012 0.00010 -0.00685 D108 3.13714 0.00001 -0.00008 0.00024 0.00016 3.13731 D109 -0.00508 0.00000 -0.00003 0.00007 0.00005 -0.00503 D110 -3.14009 -0.00000 0.00006 -0.00012 -0.00006 -3.14015 D111 3.12394 0.00001 -0.00008 0.00020 0.00012 3.12406 D112 -0.01107 0.00000 0.00001 0.00000 0.00001 -0.01106 D113 0.00103 -0.00000 0.00003 -0.00010 -0.00007 0.00096 D114 -3.13881 0.00000 -0.00008 0.00017 0.00009 -3.13872 D115 3.14009 -0.00001 0.00008 -0.00021 -0.00013 3.13995 D116 0.00025 0.00000 -0.00003 0.00005 0.00002 0.00028 D117 -0.00099 -0.00000 0.00003 -0.00005 -0.00001 -0.00100 D118 -3.13959 -0.00001 0.00014 -0.00029 -0.00015 -3.13974 D119 3.13403 0.00000 -0.00005 0.00015 0.00009 3.13413 D120 -0.00457 -0.00000 0.00005 -0.00010 -0.00005 -0.00461 D121 0.00300 0.00000 -0.00003 0.00006 0.00002 0.00303 D122 -3.14158 0.00001 -0.00014 0.00031 0.00016 -3.14142 D123 -3.14034 -0.00001 0.00007 -0.00021 -0.00013 -3.14048 D124 -0.00175 0.00000 -0.00003 0.00004 0.00001 -0.00174 Item Value Threshold Converged? Maximum Force 0.000353 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.037447 0.000006 NO RMS Displacement 0.008534 0.000004 NO Predicted change in Energy=-3.194002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762744 -1.698892 2.595243 2 9 0 -3.548358 -1.005399 1.765018 3 9 0 -6.991699 -0.957095 -1.399324 4 8 0 -0.815368 0.240424 -1.264393 5 7 0 -2.121075 2.019265 0.704272 6 7 0 1.556688 -1.051681 0.249032 7 7 0 -1.848868 2.728677 -0.415831 8 7 0 -3.664439 3.568518 0.624592 9 7 0 8.635518 0.982732 -1.673726 10 6 0 -1.514521 -0.220795 -0.134053 11 6 0 -0.878063 -1.579278 0.287283 12 6 0 -1.368775 0.817399 1.006244 13 6 0 -2.998818 -0.431941 -0.467620 14 6 0 -0.817482 -2.558475 -0.889482 15 6 0 0.489973 -1.406762 0.896697 16 6 0 -3.942407 -0.808598 0.486609 17 6 0 -3.471463 -0.243253 -1.766307 18 6 0 2.659543 -0.982979 1.074573 19 6 0 -5.285467 -0.991494 0.207293 20 6 0 -4.810574 -0.415858 -2.099645 21 6 0 -3.209044 2.525931 1.301221 22 6 0 2.417275 -1.298679 2.382954 23 6 0 -5.695197 -0.787130 -1.100776 24 6 0 3.955017 -0.574000 0.498256 25 6 0 -2.801508 3.645093 -0.417792 26 6 0 5.151810 -0.716760 1.211616 27 6 0 3.993572 -0.028448 -0.790710 28 6 0 6.357696 -0.316021 0.659367 29 6 0 5.194065 0.373793 -1.354602 30 6 0 6.381795 0.232307 -0.628411 31 6 0 7.628407 0.646963 -1.206174 32 1 0 -1.529294 -1.997947 1.059374 33 1 0 -0.314861 1.081994 1.110715 34 1 0 -1.736994 0.427659 1.954133 35 1 0 -0.159933 -2.173535 -1.669710 36 1 0 -1.813668 -2.712210 -1.311033 37 1 0 -0.433255 -3.523609 -0.551226 38 1 0 -1.012598 1.187585 -1.362620 39 1 0 -2.759330 0.040303 -2.531340 40 1 0 -5.981746 -1.280852 0.983893 41 1 0 -5.164818 -0.266890 -3.112273 42 1 0 -3.620271 2.114301 2.211474 43 1 0 3.101478 -1.306021 3.218388 44 1 0 -2.868305 4.392474 -1.195139 45 1 0 5.151134 -1.154816 2.203414 46 1 0 3.068539 0.078505 -1.344578 47 1 0 7.279429 -0.431393 1.217970 48 1 0 5.215114 0.797705 -2.352093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444751 0.000000 3 F 8.754326 4.676751 0.000000 4 O 4.598714 4.265986 6.292800 0.000000 5 N 5.071181 3.508690 6.083323 2.957159 0.000000 6 N 2.560065 5.325585 8.706375 3.096230 4.812889 7 N 5.957386 4.646255 6.403194 2.824816 1.353511 8 N 7.157446 4.715375 5.970601 4.770920 2.188265 9 N 9.348570 12.815009 15.749544 9.488826 11.064971 10 C 3.849644 2.891118 5.669438 1.406843 2.467503 11 C 2.834296 3.105400 6.372464 2.392267 3.829944 12 C 3.660603 2.940903 6.368113 2.407270 1.449698 13 C 5.013546 2.369709 4.133638 2.419582 2.855201 14 C 3.921646 4.112919 6.398853 2.823898 5.019474 15 C 1.744937 4.150083 7.838962 3.014538 4.311875 16 C 5.232343 1.352159 3.588450 3.734278 3.370673 17 C 6.250641 3.613452 3.610584 2.746034 3.611965 18 C 2.534327 6.246219 9.963298 4.363769 5.657288 19 C 6.540915 2.333292 2.343849 4.864696 4.396025 20 C 7.399326 4.108086 2.353868 4.134009 4.585322 21 C 5.941273 3.577783 5.808003 4.187554 1.340423 22 C 1.715432 6.004718 10.146482 5.110964 5.867142 23 C 7.496458 3.587386 1.341244 4.989526 4.889622 24 C 3.981626 7.621774 11.116572 5.150416 6.609567 25 C 7.095100 5.191292 6.300892 4.031533 2.089338 26 C 4.705625 8.722527 12.423348 6.531005 7.787046 27 C 4.969236 8.022898 11.041241 4.839687 6.619443 28 C 6.079756 9.991377 13.522409 7.447370 8.794609 29 C 6.287599 9.384250 12.258308 6.011589 7.775462 30 C 6.759823 10.289235 13.448395 7.225212 8.790226 31 C 8.190917 11.682395 14.709107 8.453756 10.029229 32 H 2.775206 2.357903 6.080003 3.304525 4.076064 33 H 3.331424 3.903950 7.418783 2.569024 2.075110 34 H 3.343940 2.317425 6.385542 3.353111 2.059825 35 H 4.389356 4.964205 6.944485 2.533984 5.202062 36 H 4.787870 3.922301 5.468111 3.117182 5.151972 37 H 3.828874 4.627119 7.093620 3.850007 5.928614 38 H 5.210400 4.584908 6.352217 0.972452 2.488465 39 H 6.458457 4.491632 4.493241 2.328991 3.846148 40 H 6.946896 2.570488 2.608553 5.836141 5.086624 41 H 8.352387 5.190984 2.597706 4.752867 5.390444 42 H 5.822246 3.152304 5.817032 4.843609 2.127974 43 H 2.452006 6.813441 11.104830 6.150487 6.682318 44 H 8.040911 6.193709 6.757364 4.632371 3.130213 45 H 4.439314 8.711812 12.667565 7.040704 8.075101 46 H 4.898777 7.391059 10.113548 3.888107 5.907320 47 H 6.780163 10.856782 14.518667 8.493480 9.728263 48 H 7.108637 9.848869 12.369049 6.153077 8.040724 6 7 8 9 10 6 N 0.000000 7 N 5.131370 0.000000 8 N 6.981938 2.254797 0.000000 9 N 7.612205 10.702942 12.777226 0.000000 10 C 3.204599 2.981706 4.422283 10.336458 0.000000 11 C 2.491553 4.471611 5.863231 10.045779 1.558229 12 C 3.553191 2.430178 3.603385 10.358352 1.548989 13 C 4.652989 3.363714 4.199959 11.781925 1.535899 14 C 3.033699 5.407595 6.923701 10.124939 2.553681 15 C 1.297472 4.928971 6.487418 8.869423 2.546951 16 C 5.509591 4.208280 4.388103 12.887208 2.573979 17 C 5.476993 3.645403 4.503691 12.169247 2.548407 18 C 1.379321 6.026895 7.804573 6.865089 4.411860 19 C 6.842547 5.102761 4.857528 14.185542 3.864004 20 C 6.816347 4.636274 4.960882 13.525341 3.842599 21 C 6.051332 2.199875 1.323707 12.309566 3.532128 22 C 2.314139 6.500213 7.985530 7.767112 4.791260 23 C 7.381180 5.255882 5.106128 14.450954 4.328203 24 C 2.458103 6.740053 8.673669 5.389620 5.517284 25 C 6.441911 1.321872 1.355388 11.809788 4.084353 26 C 3.736795 7.970515 9.820104 4.832152 6.818854 27 C 2.840154 6.471196 8.578251 4.832169 5.550432 28 C 4.874345 8.818953 10.748677 3.509780 7.912672 29 C 4.223047 7.485297 9.622711 3.509451 6.844589 30 C 5.069535 8.603538 10.659603 2.595205 7.924740 31 C 6.470609 9.735344 11.807437 1.160008 9.246382 32 H 3.327967 4.961787 5.977743 10.939730 2.140737 33 H 2.966103 2.719389 4.199856 9.374020 2.164692 34 H 3.993014 3.305136 3.917616 11.002657 2.197841 35 H 2.808366 5.334454 7.107501 9.344624 2.829549 36 H 4.068226 5.514152 6.827851 11.089167 2.771627 37 H 3.272723 6.411970 7.881710 10.188707 3.500249 38 H 3.770009 1.992667 4.080455 9.655304 1.935159 39 H 5.248897 3.540011 4.819485 11.465873 2.713800 40 H 7.577634 5.925895 5.386595 15.028345 4.725423 41 H 7.555986 5.219171 5.561083 13.931268 4.711326 42 H 6.377737 3.227701 2.152880 12.906571 3.922799 43 H 3.356804 7.347942 8.733072 7.732837 5.807239 44 H 7.162752 2.101141 2.150384 12.008052 4.923503 45 H 4.092711 8.422707 10.125063 5.634027 7.125104 46 H 2.470345 5.662762 7.835229 5.649533 4.749673 47 H 5.837239 9.796997 11.667032 3.492941 8.899768 48 H 4.854910 7.574800 9.766500 3.491931 7.158563 11 12 13 14 15 11 C 0.000000 12 C 2.549856 0.000000 13 C 2.526631 2.527878 0.000000 14 C 1.532082 3.910784 3.075442 0.000000 15 C 1.507537 2.900662 3.870826 2.495259 0.000000 16 C 3.166052 3.088280 1.393838 3.836777 4.491321 17 C 3.567621 3.637762 1.394842 3.629420 4.913076 18 C 3.672881 4.412865 5.890590 4.292948 2.217717 19 C 4.447144 4.387584 2.448953 4.860168 5.831246 20 C 4.745062 4.797233 2.438488 4.690425 6.168934 21 C 4.828487 2.528375 3.452825 6.030750 5.414097 22 C 3.915332 4.550527 6.181510 4.770700 2.436213 23 C 5.075331 5.072669 2.792402 5.193690 6.529178 24 C 4.941028 5.526013 7.022031 5.351701 3.585914 25 C 5.611669 3.475119 4.082110 6.530170 6.171140 26 C 6.160982 6.701780 8.326685 6.590825 4.723135 27 C 5.224938 5.718328 7.011470 5.436638 4.125809 28 C 7.354623 7.816862 9.424855 7.675331 5.972957 29 C 6.586426 6.988651 8.280053 6.704717 5.510644 30 C 7.538294 7.942655 9.405476 7.725685 6.302862 31 C 8.918890 9.266776 10.707353 9.039257 7.719915 32 H 1.093393 2.820419 2.635068 2.149165 2.110309 33 H 2.842113 1.091631 3.462191 4.184069 2.624399 34 H 2.746624 1.089025 2.862865 4.224766 3.072890 35 H 2.167643 4.191387 3.540825 1.090552 2.756223 36 H 2.171061 4.245685 2.704728 1.092578 3.447466 37 H 2.163648 4.705875 4.018397 1.092488 2.725779 38 H 3.224254 2.423926 2.714583 3.780859 3.754047 39 H 3.755908 3.879694 2.130566 3.635949 4.939981 40 H 5.159642 5.067806 3.424237 5.640167 6.473531 41 H 5.626332 5.705068 3.422424 5.393653 7.024799 42 H 4.986455 2.864222 3.747945 6.269481 5.569617 43 H 4.950029 5.420854 7.180827 5.813904 3.495763 44 H 6.466874 4.458232 4.880706 7.253619 7.020323 45 H 6.340579 6.916073 8.606898 6.867360 4.847413 46 H 4.581144 5.075636 6.151620 4.718255 3.725363 47 H 8.290265 8.740466 10.415545 8.632833 6.866679 48 H 7.052883 7.390968 8.516569 7.056584 6.143392 16 17 18 19 20 16 C 0.000000 17 C 2.370029 0.000000 18 C 6.630374 6.797575 0.000000 19 C 1.383935 2.783087 7.992210 0.000000 20 C 2.756206 1.390729 8.136334 2.424632 0.000000 21 C 3.510057 4.140890 6.841355 4.228533 4.773355 22 C 6.654462 7.280626 1.367560 8.010000 8.550723 23 C 2.364852 2.384057 8.635519 1.385889 1.384969 24 C 7.900917 7.771116 1.475689 9.254486 9.143833 25 C 4.685612 4.169720 7.312269 5.297048 4.832836 26 C 9.123533 9.135265 2.510189 10.489084 10.502575 27 C 8.075887 7.531579 2.483957 9.382112 8.909343 28 C 10.313322 10.124305 3.780683 11.671498 11.504450 29 C 9.394851 8.697219 3.763711 10.682888 10.063371 30 C 10.436279 9.930139 4.269922 11.760999 11.307244 31 C 11.784223 11.149589 5.705096 13.093913 12.516235 32 H 2.750587 3.851680 4.310075 3.980932 4.821743 33 H 4.137987 4.471875 3.621119 5.460993 5.723758 34 H 2.923321 4.159348 4.700326 4.202036 5.156697 35 H 4.562881 3.834260 4.110713 5.584931 4.990264 36 H 3.374432 3.008539 5.356395 4.161678 3.857018 37 H 4.556592 4.633342 4.320118 5.525478 5.587185 38 H 3.998522 2.873373 4.912828 5.046823 4.187942 39 H 3.350869 1.082965 6.588923 3.866016 2.145238 40 H 2.151562 3.865454 8.646898 1.082424 3.409995 41 H 3.839231 2.163247 8.902982 3.399871 1.083096 42 H 3.409145 4.626331 7.093783 4.054082 5.138509 43 H 7.571418 8.317464 2.212601 8.916640 9.574676 44 H 5.570738 4.709564 8.037673 6.066020 5.264086 45 H 9.260658 9.536184 2.740773 10.627032 10.876488 46 H 7.300244 6.561478 2.673260 8.564030 7.930633 47 H 11.251968 11.158986 4.654907 12.617915 12.536945 48 H 9.721041 8.768315 4.630747 10.955084 10.102023 21 22 23 24 25 21 C 0.000000 22 C 6.888632 0.000000 23 C 4.788207 8.843657 0.000000 24 C 7.847172 2.538090 9.784118 0.000000 25 C 2.091319 7.714970 5.337088 8.018138 0.000000 26 C 8.968107 3.031228 11.090973 1.400563 9.216073 27 C 7.923302 3.764351 9.723374 1.400195 7.733505 28 C 10.000559 4.411721 12.189843 2.421853 10.037018 29 C 9.071787 4.947428 10.953912 2.422113 8.689546 30 C 10.048303 5.208614 12.129144 2.794416 9.799211 31 C 11.281307 6.619914 13.400976 4.229612 10.880876 32 H 4.831721 4.220930 4.846347 5.693870 5.970297 33 H 3.239991 3.840673 6.110019 4.620529 3.884484 34 H 2.644989 4.519080 5.145440 5.960025 4.136556 35 H 6.341017 4.881748 5.734541 4.918476 6.511656 36 H 6.017397 5.791760 4.337789 6.412737 6.495307 37 H 6.908943 4.656742 5.956371 5.390597 7.550941 38 H 3.702918 5.654632 5.088693 5.589566 3.183119 39 H 4.590111 7.262259 3.369046 7.391772 4.178921 40 H 4.720188 8.514767 2.161416 9.973703 6.028563 41 H 5.577081 9.420735 2.144312 9.813339 5.305570 42 H 1.080327 6.937565 4.867712 8.218703 3.150671 43 H 7.627717 1.079878 9.813558 2.943383 8.519423 44 H 3.135586 8.551568 5.901569 8.607623 1.080421 45 H 9.179021 2.743523 11.344416 2.162315 9.651651 46 H 7.238660 4.026820 8.809758 2.146542 6.930868 47 H 10.897741 5.074437 13.184994 3.404415 10.996306 48 H 9.343442 5.885864 11.095602 3.404983 8.724412 26 27 28 29 30 26 C 0.000000 27 C 2.413420 0.000000 28 C 1.385544 2.788279 0.000000 29 C 2.788649 1.385985 2.426098 0.000000 30 C 2.408172 2.407892 1.399863 1.399312 0.000000 31 C 3.720078 3.720324 2.454035 2.454114 1.435197 32 H 6.804540 6.148479 8.074249 7.527017 8.390947 33 H 5.755883 4.838502 6.832363 6.076808 6.970777 34 H 7.022581 6.370368 8.231251 7.680508 8.521880 35 H 6.216016 4.756642 7.166202 5.937463 7.047453 36 H 7.672253 6.418516 8.740445 7.657260 8.735088 37 H 6.494533 5.645379 7.607310 6.892161 7.781887 38 H 6.946448 5.183393 7.789127 6.259791 7.491907 39 H 8.784589 6.973967 9.665803 8.046889 9.339068 40 H 11.150163 10.209051 12.381359 11.537121 12.559711 41 H 11.195142 9.451065 12.124191 10.526459 11.821296 42 H 9.271679 8.460206 10.386305 9.666373 10.566370 43 H 2.928860 4.301266 4.258127 5.302162 5.284391 44 H 9.809127 8.172727 10.522747 9.009829 10.158372 45 H 1.084231 3.401974 2.131537 3.872720 3.384947 46 H 3.392137 1.083465 3.871693 2.145963 3.393261 47 H 2.146681 3.872211 1.083947 3.408107 2.157630 48 H 3.872678 2.147699 3.408045 1.084036 2.156827 31 32 33 34 35 31 C 0.000000 32 H 9.797538 0.000000 33 H 8.285695 3.311121 0.000000 34 H 9.886676 2.593704 1.778193 0.000000 35 H 8.296283 3.058411 4.284068 4.731339 0.000000 36 H 10.022366 2.491960 4.744183 4.530559 1.775854 37 H 9.100166 2.474465 4.897718 4.856858 1.774376 38 H 8.659314 4.034928 2.572036 3.478949 3.481160 39 H 10.489480 4.308211 4.508338 4.616783 3.521414 40 H 13.919380 4.510461 6.141068 4.677424 6.460032 41 H 12.966686 5.797951 6.570783 6.156366 5.546635 42 H 11.847622 4.755008 3.633601 2.541204 6.739664 43 H 6.624498 5.155982 4.670790 5.292901 5.939940 44 H 11.144951 6.907478 4.774548 5.188210 7.118495 45 H 4.583511 6.829921 6.006199 7.071964 6.651790 46 H 4.597249 5.588444 4.299169 5.839225 3.949737 47 H 2.676025 8.948343 7.744359 9.087122 8.168100 48 H 2.675788 8.058586 6.530887 8.186105 6.179404 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.981554 4.815532 0.000000 39 H 3.155908 4.693926 2.394418 0.000000 40 H 4.968737 6.178374 6.024263 4.948362 0.000000 41 H 4.522639 6.289107 4.734735 2.493636 4.298147 42 H 6.242361 7.040995 4.520277 5.247568 4.313999 43 H 6.830203 5.623346 6.642991 8.319918 9.354067 44 H 7.183469 8.307132 3.707157 4.553976 6.828494 45 H 7.955204 6.662178 7.496335 9.296325 11.200185 46 H 5.623625 5.085980 4.229191 5.947598 9.443373 47 H 9.709912 8.495725 8.833926 10.726440 13.290416 48 H 7.925092 7.336276 6.317868 8.012337 11.866713 41 42 43 44 45 41 H 0.000000 42 H 6.033073 0.000000 43 H 10.463685 7.608836 0.000000 44 H 5.537061 4.166597 9.358972 0.000000 45 H 11.638892 9.360809 2.292188 10.326373 0.000000 46 H 8.428060 7.844115 4.768507 7.340216 4.294943 47 H 13.177153 11.237040 4.714013 11.492140 2.454400 48 H 10.462037 10.031131 6.318495 8.922026 4.956720 46 47 48 46 H 0.000000 47 H 4.955628 0.000000 48 H 2.477926 4.303189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835574 0.0626835 0.0596546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9405659045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8984443298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000147 -0.000085 0.001149 Rot= 1.000000 0.000035 -0.000029 -0.000001 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2297 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3442 2645. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642222 A.U. after 9 cycles NFock= 9 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 -0.000004956 -0.000022072 -0.000004146 2 9 -0.000028960 -0.000013073 0.000026173 3 9 0.000051487 0.000009712 0.000016379 4 8 0.000020024 0.000002813 0.000033843 5 7 -0.000019944 -0.000051690 -0.000061450 6 7 -0.000032789 0.000008804 0.000016771 7 7 0.000003000 -0.000005876 -0.000029680 8 7 0.000058084 -0.000039850 0.000033983 9 7 0.000020021 -0.000001506 0.000020762 10 6 -0.000004257 0.000067737 -0.000019571 11 6 0.000017173 -0.000066927 0.000033653 12 6 0.000043289 0.000067745 0.000047965 13 6 -0.000003343 -0.000013978 -0.000058504 14 6 -0.000005478 -0.000029472 -0.000040512 15 6 -0.000015531 -0.000011402 0.000002415 16 6 -0.000075745 -0.000015214 -0.000001786 17 6 -0.000027490 0.000006654 -0.000017407 18 6 -0.000006146 -0.000046434 0.000006003 19 6 0.000073285 0.000003570 0.000062361 20 6 0.000016903 0.000000647 0.000009592 21 6 -0.000047783 0.000021912 0.000066377 22 6 0.000016234 0.000037071 0.000008658 23 6 -0.000074319 0.000000863 -0.000058042 24 6 0.000042804 -0.000014038 0.000043317 25 6 0.000000766 0.000020518 -0.000001635 26 6 0.000045685 -0.000013755 0.000022318 27 6 0.000023550 0.000070524 -0.000118565 28 6 -0.000025282 -0.000030978 0.000064573 29 6 -0.000042755 -0.000005707 -0.000008307 30 6 0.000019488 0.000008235 -0.000015177 31 6 -0.000068764 0.000005145 -0.000034216 32 1 0.000032118 0.000024206 -0.000014625 33 1 0.000001667 0.000004101 0.000016881 34 1 0.000000254 0.000010813 -0.000031532 35 1 -0.000000942 -0.000002137 0.000001113 36 1 0.000006773 0.000004854 -0.000000272 37 1 -0.000012957 0.000010189 -0.000002147 38 1 -0.000028591 0.000001146 -0.000000216 39 1 0.000016839 0.000012704 0.000010203 40 1 -0.000014536 -0.000004478 0.000002918 41 1 -0.000010917 0.000003881 -0.000010347 42 1 -0.000004004 -0.000010432 -0.000002078 43 1 0.000023339 0.000002009 -0.000007838 44 1 0.000006091 -0.000006438 -0.000000606 45 1 -0.000004725 -0.000006604 -0.000003324 46 1 0.000023983 0.000001308 0.000004894 47 1 0.000003905 -0.000006772 0.000008998 48 1 -0.000006551 0.000011675 -0.000018168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118565 RMS 0.000030559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108397 RMS 0.000022196 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= -3.01D-06 DEPred=-3.19D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 4.2426D-01 6.5638D-02 Trust test= 9.43D-01 RLast= 2.19D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00486 0.00680 0.00717 0.00749 Eigenvalues --- 0.00855 0.01085 0.01248 0.01464 0.01611 Eigenvalues --- 0.01655 0.01714 0.01778 0.01801 0.01898 Eigenvalues --- 0.02002 0.02093 0.02104 0.02154 0.02160 Eigenvalues --- 0.02177 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02395 0.02436 0.02496 Eigenvalues --- 0.02564 0.02575 0.02757 0.03824 0.04887 Eigenvalues --- 0.05021 0.05406 0.05505 0.05610 0.05683 Eigenvalues --- 0.05872 0.06748 0.07396 0.09236 0.12694 Eigenvalues --- 0.14586 0.15844 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16030 0.16058 0.16163 0.16910 Eigenvalues --- 0.17440 0.18930 0.20002 0.21885 0.22277 Eigenvalues --- 0.22458 0.22502 0.23142 0.23548 0.23988 Eigenvalues --- 0.24051 0.24222 0.24698 0.24903 0.24982 Eigenvalues --- 0.24999 0.25000 0.25179 0.25233 0.25858 Eigenvalues --- 0.26685 0.27488 0.28588 0.29080 0.29475 Eigenvalues --- 0.29701 0.31577 0.32734 0.33642 0.34492 Eigenvalues --- 0.34525 0.34545 0.34621 0.34840 0.35120 Eigenvalues --- 0.35255 0.35395 0.35480 0.35492 0.35548 Eigenvalues --- 0.35626 0.35689 0.35721 0.35939 0.36035 Eigenvalues --- 0.36241 0.38734 0.40143 0.41946 0.42531 Eigenvalues --- 0.43040 0.43234 0.44758 0.45726 0.46234 Eigenvalues --- 0.46627 0.46829 0.47360 0.47629 0.47685 Eigenvalues --- 0.47874 0.48171 0.48327 0.49510 0.51985 Eigenvalues --- 0.52857 0.53239 0.54833 0.56491 0.60314 Eigenvalues --- 0.62168 0.65298 1.28062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.08612046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20965 -0.02356 -0.09533 -0.06767 -0.00070 RFO-DIIS coefs: 0.00169 -0.02407 Iteration 1 RMS(Cart)= 0.00181062 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29745 0.00001 -0.00021 0.00019 -0.00002 3.29743 R2 3.24170 0.00003 -0.00003 0.00019 0.00015 3.24185 R3 2.55521 0.00002 -0.00011 0.00015 0.00004 2.55525 R4 2.53458 -0.00005 0.00013 -0.00025 -0.00012 2.53447 R5 2.65855 -0.00003 0.00016 -0.00021 -0.00005 2.65850 R6 1.83767 0.00001 0.00003 -0.00000 0.00003 1.83769 R7 2.55777 0.00002 0.00008 0.00001 0.00009 2.55786 R8 2.73953 -0.00005 0.00011 -0.00024 -0.00013 2.73940 R9 2.53303 0.00002 -0.00013 0.00015 0.00002 2.53305 R10 2.45187 0.00000 0.00009 -0.00012 -0.00003 2.45184 R11 2.60654 0.00002 -0.00003 0.00001 -0.00002 2.60652 R12 2.49798 -0.00001 -0.00001 -0.00001 -0.00002 2.49796 R13 2.50144 -0.00004 0.00013 -0.00020 -0.00008 2.50137 R14 2.56131 0.00002 -0.00003 0.00000 -0.00003 2.56129 R15 2.19210 0.00001 -0.00001 -0.00002 -0.00002 2.19207 R16 2.94463 0.00008 -0.00007 0.00036 0.00029 2.94491 R17 2.92717 0.00002 -0.00000 0.00002 0.00001 2.92718 R18 2.90243 0.00008 -0.00013 0.00037 0.00025 2.90267 R19 2.89522 0.00004 -0.00002 0.00018 0.00016 2.89537 R20 2.84883 0.00002 0.00006 -0.00000 0.00006 2.84889 R21 2.06621 -0.00004 0.00003 -0.00009 -0.00006 2.06616 R22 2.06288 0.00000 -0.00001 0.00004 0.00003 2.06291 R23 2.05796 -0.00003 0.00001 -0.00009 -0.00007 2.05789 R24 2.63397 0.00008 0.00001 0.00017 0.00018 2.63415 R25 2.63587 0.00001 -0.00007 0.00006 -0.00002 2.63585 R26 2.06085 -0.00000 -0.00002 -0.00001 -0.00003 2.06082 R27 2.06467 -0.00001 0.00002 -0.00004 -0.00002 2.06466 R28 2.06450 -0.00001 0.00001 -0.00004 -0.00003 2.06447 R29 2.61526 -0.00004 0.00003 -0.00011 -0.00009 2.61517 R30 2.62810 -0.00000 0.00006 -0.00004 0.00001 2.62811 R31 2.04651 0.00001 0.00000 0.00001 0.00002 2.04652 R32 2.58431 -0.00001 0.00002 -0.00004 -0.00002 2.58429 R33 2.78865 0.00004 -0.00001 0.00012 0.00011 2.78875 R34 2.61895 0.00005 -0.00002 0.00012 0.00010 2.61905 R35 2.04549 0.00001 -0.00001 0.00004 0.00003 2.04551 R36 2.61721 0.00000 -0.00005 0.00001 -0.00004 2.61718 R37 2.04675 0.00001 -0.00002 0.00005 0.00003 2.04679 R38 2.04152 -0.00000 0.00001 0.00001 0.00002 2.04154 R39 2.04067 0.00001 -0.00001 0.00003 0.00002 2.04070 R40 2.64668 0.00002 -0.00000 -0.00001 -0.00001 2.64667 R41 2.64598 0.00011 -0.00005 0.00026 0.00020 2.64619 R42 2.04170 -0.00000 0.00002 -0.00001 0.00001 2.04171 R43 2.61830 -0.00005 0.00001 -0.00012 -0.00011 2.61818 R44 2.04890 0.00000 0.00001 0.00003 0.00004 2.04894 R45 2.61913 -0.00006 0.00004 -0.00014 -0.00010 2.61903 R46 2.04745 -0.00002 0.00001 -0.00006 -0.00005 2.04740 R47 2.64536 0.00007 -0.00002 0.00015 0.00013 2.64549 R48 2.04836 0.00001 -0.00000 0.00004 0.00004 2.04840 R49 2.64432 0.00002 -0.00002 0.00003 0.00001 2.64433 R50 2.04853 0.00002 -0.00001 0.00007 0.00006 2.04859 R51 2.71213 -0.00004 0.00003 -0.00007 -0.00004 2.71208 A1 1.56205 0.00001 0.00008 -0.00002 0.00006 1.56211 A2 1.87515 -0.00003 -0.00002 -0.00011 -0.00012 1.87503 A3 2.09733 -0.00001 0.00013 -0.00009 0.00004 2.09737 A4 1.91099 0.00003 -0.00003 0.00013 0.00010 1.91109 A5 2.26765 -0.00002 -0.00006 0.00001 -0.00005 2.26759 A6 1.95221 0.00002 -0.00003 0.00015 0.00013 1.95233 A7 1.79226 -0.00002 0.00016 -0.00011 0.00004 1.79230 A8 1.79116 0.00004 0.00017 0.00017 0.00034 1.79150 A9 1.87557 0.00001 0.00010 -0.00013 -0.00002 1.87555 A10 1.90179 -0.00003 0.00003 -0.00038 -0.00035 1.90144 A11 1.92927 -0.00002 0.00002 -0.00017 -0.00015 1.92912 A12 1.92500 0.00001 0.00014 0.00004 0.00018 1.92518 A13 1.91092 -0.00000 -0.00011 0.00027 0.00017 1.91108 A14 1.92085 0.00003 -0.00017 0.00034 0.00017 1.92102 A15 1.94514 -0.00001 -0.00002 -0.00002 -0.00004 1.94510 A16 1.96080 0.00001 0.00021 -0.00020 0.00002 1.96082 A17 1.85614 0.00000 0.00002 0.00000 0.00002 1.85616 A18 1.92597 0.00000 0.00007 -0.00001 0.00005 1.92602 A19 1.89779 0.00000 -0.00020 0.00027 0.00007 1.89786 A20 1.87429 -0.00000 -0.00010 -0.00002 -0.00012 1.87417 A21 1.93210 -0.00004 0.00006 -0.00025 -0.00019 1.93191 A22 1.89652 0.00001 0.00003 0.00009 0.00012 1.89664 A23 1.87815 0.00000 -0.00014 0.00004 -0.00010 1.87806 A24 1.90048 0.00001 0.00007 -0.00002 0.00005 1.90053 A25 1.94881 0.00002 -0.00003 0.00007 0.00005 1.94885 A26 1.90697 -0.00001 0.00001 0.00007 0.00007 1.90704 A27 2.14444 0.00008 -0.00024 0.00040 0.00016 2.14460 A28 2.10724 -0.00006 0.00015 -0.00030 -0.00015 2.10709 A29 2.03149 -0.00002 0.00009 -0.00010 -0.00001 2.03148 A30 1.92598 0.00000 0.00005 -0.00012 -0.00008 1.92590 A31 1.92861 -0.00000 -0.00002 0.00004 0.00002 1.92863 A32 1.91847 -0.00001 0.00002 -0.00001 0.00000 1.91848 A33 1.90010 -0.00000 -0.00003 0.00006 0.00004 1.90013 A34 1.89789 0.00000 -0.00001 0.00004 0.00003 1.89792 A35 1.89212 0.00000 -0.00000 -0.00001 -0.00001 1.89211 A36 1.98581 -0.00002 -0.00001 -0.00009 -0.00010 1.98570 A37 2.11320 0.00004 -0.00002 0.00021 0.00019 2.11338 A38 2.18413 -0.00002 0.00004 -0.00012 -0.00008 2.18405 A39 2.08210 0.00005 -0.00006 0.00023 0.00017 2.08227 A40 2.04249 -0.00004 0.00013 -0.00025 -0.00012 2.04238 A41 2.15858 -0.00001 -0.00007 0.00001 -0.00006 2.15852 A42 2.13252 0.00001 -0.00003 0.00007 0.00004 2.13256 A43 2.06046 -0.00003 0.00012 -0.00028 -0.00015 2.06030 A44 2.09018 0.00001 -0.00009 0.00020 0.00011 2.09030 A45 2.00366 -0.00000 0.00003 -0.00004 -0.00001 2.00365 A46 2.07371 0.00005 0.00003 0.00015 0.00018 2.07389 A47 2.20575 -0.00005 -0.00006 -0.00012 -0.00018 2.20557 A48 2.04645 0.00001 -0.00002 0.00008 0.00006 2.04651 A49 2.11155 0.00001 -0.00002 0.00007 0.00005 2.11161 A50 2.12518 -0.00001 0.00004 -0.00015 -0.00011 2.12507 A51 2.06625 -0.00000 -0.00004 0.00004 -0.00001 2.06624 A52 2.11993 0.00001 -0.00004 0.00010 0.00006 2.11999 A53 2.09701 -0.00000 0.00008 -0.00013 -0.00005 2.09696 A54 1.92763 -0.00004 -0.00008 -0.00018 -0.00027 1.92736 A55 2.14144 0.00002 0.00012 0.00006 0.00018 2.14162 A56 2.21410 0.00002 -0.00003 0.00012 0.00008 2.21418 A57 1.92103 -0.00001 -0.00007 -0.00000 -0.00008 1.92095 A58 2.11037 0.00003 0.00000 0.00023 0.00023 2.11060 A59 2.25169 -0.00002 0.00007 -0.00022 -0.00015 2.25154 A60 2.06825 -0.00000 -0.00005 0.00002 -0.00003 2.06822 A61 2.08387 0.00000 -0.00002 0.00007 0.00005 2.08392 A62 2.13107 0.00000 0.00008 -0.00009 -0.00002 2.13105 A63 2.12115 -0.00006 -0.00000 -0.00022 -0.00022 2.12092 A64 2.08481 0.00004 0.00003 0.00008 0.00011 2.08491 A65 2.07723 0.00003 -0.00003 0.00014 0.00011 2.07734 A66 2.00261 -0.00001 -0.00021 -0.00001 -0.00023 2.00239 A67 2.12374 -0.00001 0.00010 -0.00006 0.00004 2.12378 A68 2.15682 0.00002 0.00011 0.00007 0.00018 2.15700 A69 2.10739 -0.00002 0.00001 -0.00008 -0.00007 2.10732 A70 2.10199 0.00000 -0.00000 -0.00004 -0.00004 2.10195 A71 2.07373 0.00001 -0.00001 0.00012 0.00011 2.07384 A72 2.10768 -0.00001 0.00002 -0.00010 -0.00008 2.10760 A73 2.07778 0.00001 0.00004 -0.00002 0.00002 2.07780 A74 2.09772 -0.00000 -0.00006 0.00012 0.00006 2.09778 A75 2.08856 -0.00001 0.00002 -0.00002 -0.00000 2.08856 A76 2.09890 -0.00000 -0.00003 0.00003 -0.00000 2.09890 A77 2.09570 0.00001 0.00001 -0.00001 0.00000 2.09571 A78 2.08830 -0.00002 0.00000 -0.00003 -0.00002 2.08828 A79 2.09981 0.00000 -0.00002 0.00003 0.00001 2.09982 A80 2.09508 0.00002 0.00002 -0.00000 0.00002 2.09509 A81 2.09717 0.00004 -0.00002 0.00009 0.00007 2.09724 A82 2.09261 -0.00001 0.00003 -0.00003 0.00000 2.09262 A83 2.09340 -0.00003 -0.00000 -0.00007 -0.00007 2.09333 A84 3.14235 -0.00006 0.00027 -0.00389 -0.00362 3.13873 A85 3.14116 -0.00001 0.00002 -0.00032 -0.00030 3.14086 D1 0.00683 0.00000 -0.00003 0.00023 0.00021 0.00704 D2 3.13881 0.00000 -0.00015 0.00024 0.00010 3.13890 D3 -0.00504 -0.00001 0.00018 -0.00053 -0.00035 -0.00539 D4 3.12310 -0.00000 -0.00005 -0.00010 -0.00014 3.12296 D5 -2.84137 -0.00002 -0.00117 -0.00010 -0.00127 -2.84264 D6 -0.75554 -0.00002 -0.00093 -0.00034 -0.00127 -0.75680 D7 1.35742 -0.00001 -0.00111 -0.00026 -0.00137 1.35605 D8 3.03511 0.00002 0.00004 0.00113 0.00117 3.03628 D9 0.00998 0.00001 -0.00025 0.00072 0.00047 0.01045 D10 -1.02959 0.00000 0.00060 0.00071 0.00130 -1.02828 D11 1.05666 0.00000 0.00074 0.00059 0.00133 1.05799 D12 3.11960 0.00001 0.00068 0.00074 0.00143 3.12103 D13 1.96867 0.00002 0.00096 0.00122 0.00218 1.97085 D14 -2.22827 0.00002 0.00110 0.00111 0.00221 -2.22606 D15 -0.16533 0.00002 0.00105 0.00126 0.00230 -0.16302 D16 -0.01616 -0.00001 0.00029 -0.00086 -0.00058 -0.01673 D17 3.13247 -0.00000 0.00016 -0.00032 -0.00015 3.13232 D18 -3.02636 -0.00002 -0.00006 -0.00132 -0.00138 -3.02774 D19 0.12227 -0.00001 -0.00018 -0.00078 -0.00096 0.12131 D20 -0.00654 0.00000 -0.00014 0.00013 -0.00000 -0.00654 D21 -3.13806 0.00000 -0.00001 0.00012 0.00011 -3.13795 D22 0.00254 -0.00001 0.00029 -0.00057 -0.00028 0.00226 D23 -3.12695 -0.00000 0.00010 -0.00001 0.00009 -3.12686 D24 -0.00086 -0.00000 0.00015 -0.00037 -0.00022 -0.00108 D25 3.13526 0.00000 0.00007 -0.00007 0.00000 3.13526 D26 0.01445 0.00001 -0.00018 0.00059 0.00041 0.01486 D27 -3.13454 0.00000 -0.00005 0.00001 -0.00003 -3.13458 D28 -0.00841 -0.00001 0.00001 -0.00012 -0.00011 -0.00852 D29 3.13877 -0.00001 0.00009 -0.00043 -0.00034 3.13844 D30 -0.92129 -0.00001 -0.00086 0.00001 -0.00085 -0.92213 D31 1.25049 -0.00001 -0.00062 -0.00018 -0.00080 1.24969 D32 -2.98692 -0.00001 -0.00062 -0.00031 -0.00093 -2.98784 D33 -2.99223 0.00001 -0.00104 0.00052 -0.00052 -2.99275 D34 -0.82045 0.00001 -0.00080 0.00034 -0.00047 -0.82092 D35 1.22532 0.00001 -0.00080 0.00020 -0.00059 1.22473 D36 1.17480 -0.00003 -0.00084 -0.00011 -0.00095 1.17385 D37 -2.93661 -0.00003 -0.00061 -0.00030 -0.00090 -2.93751 D38 -0.89083 -0.00003 -0.00060 -0.00043 -0.00103 -0.89186 D39 1.22946 -0.00000 0.00002 0.00024 0.00026 1.22972 D40 -0.85441 -0.00000 -0.00009 0.00028 0.00019 -0.85421 D41 -2.96158 -0.00001 -0.00013 0.00017 0.00004 -2.96154 D42 -2.99887 -0.00000 0.00025 -0.00012 0.00013 -2.99874 D43 1.20045 -0.00000 0.00013 -0.00007 0.00006 1.20051 D44 -0.90672 -0.00001 0.00010 -0.00019 -0.00009 -0.90681 D45 -0.88864 0.00002 0.00009 0.00047 0.00056 -0.88808 D46 -2.97251 0.00002 -0.00003 0.00052 0.00049 -2.97201 D47 1.20351 0.00001 -0.00006 0.00040 0.00034 1.20385 D48 -3.07274 0.00000 -0.00091 0.00048 -0.00042 -3.07316 D49 0.06239 -0.00000 -0.00082 -0.00002 -0.00085 0.06154 D50 1.14752 0.00001 -0.00098 0.00057 -0.00041 1.14711 D51 -2.00054 0.00000 -0.00089 0.00006 -0.00083 -2.00137 D52 -0.97114 -0.00002 -0.00097 0.00012 -0.00085 -0.97198 D53 2.16399 -0.00002 -0.00088 -0.00039 -0.00127 2.16272 D54 1.11761 0.00001 0.00018 0.00057 0.00075 1.11836 D55 -0.98479 0.00000 0.00020 0.00054 0.00074 -0.98405 D56 -3.07244 0.00001 0.00020 0.00054 0.00074 -3.07170 D57 -1.07362 0.00000 -0.00013 0.00085 0.00072 -1.07290 D58 3.10716 -0.00000 -0.00012 0.00083 0.00071 3.10787 D59 1.01952 0.00000 -0.00011 0.00082 0.00071 1.02023 D60 -3.12509 0.00000 0.00007 0.00072 0.00079 -3.12430 D61 1.05569 0.00000 0.00008 0.00070 0.00078 1.05647 D62 -1.03196 0.00000 0.00009 0.00069 0.00078 -1.03118 D63 1.92770 0.00001 0.00007 0.00084 0.00091 1.92861 D64 -1.22466 0.00001 -0.00006 0.00085 0.00079 -1.22387 D65 -2.17315 0.00000 0.00025 0.00066 0.00091 -2.17224 D66 0.95768 0.00000 0.00012 0.00067 0.00078 0.95847 D67 -0.10723 0.00001 -0.00001 0.00096 0.00095 -0.10628 D68 3.02360 0.00001 -0.00014 0.00097 0.00083 3.02443 D69 -0.00451 -0.00000 -0.00022 -0.00002 -0.00024 -0.00475 D70 3.13086 -0.00000 -0.00005 -0.00025 -0.00029 3.13057 D71 -3.13990 0.00000 -0.00031 0.00047 0.00016 -3.13974 D72 -0.00453 0.00000 -0.00013 0.00024 0.00011 -0.00441 D73 -3.13266 0.00000 0.00005 0.00012 0.00017 -3.13250 D74 0.01638 -0.00000 0.00006 0.00009 0.00015 0.01653 D75 0.00287 -0.00000 0.00012 -0.00035 -0.00023 0.00264 D76 -3.13128 -0.00001 0.00014 -0.00038 -0.00024 -3.13152 D77 3.13833 -0.00000 0.00022 -0.00024 -0.00003 3.13830 D78 -0.00172 -0.00000 0.00016 -0.00019 -0.00003 -0.00175 D79 0.00282 0.00000 0.00004 -0.00002 0.00002 0.00285 D80 -3.13722 0.00000 -0.00002 0.00003 0.00002 -3.13721 D81 0.00032 0.00000 -0.00004 0.00024 0.00020 0.00052 D82 -3.14081 -0.00000 -0.00005 0.00007 0.00002 -3.14079 D83 3.13434 0.00001 -0.00005 0.00027 0.00022 3.13456 D84 -0.00679 0.00000 -0.00006 0.00010 0.00004 -0.00675 D85 0.00262 0.00001 -0.00031 0.00073 0.00043 0.00305 D86 -3.12413 0.00000 -0.00005 0.00025 0.00020 -3.12393 D87 3.13104 0.00000 -0.00010 0.00013 0.00003 3.13107 D88 0.00429 -0.00000 0.00016 -0.00036 -0.00020 0.00409 D89 -2.93505 0.00001 0.00064 0.00073 0.00137 -2.93368 D90 0.20798 0.00001 0.00070 0.00105 0.00175 0.20973 D91 0.22019 0.00002 0.00043 0.00136 0.00178 0.22197 D92 -2.91997 0.00002 0.00049 0.00167 0.00216 -2.91781 D93 -3.14123 0.00000 0.00006 0.00004 0.00010 -3.14113 D94 0.00069 -0.00000 0.00005 -0.00011 -0.00006 0.00064 D95 -0.00120 0.00000 0.00012 -0.00001 0.00011 -0.00109 D96 3.14073 -0.00000 0.00011 -0.00016 -0.00005 3.14068 D97 3.13974 -0.00000 -0.00006 -0.00015 -0.00021 3.13952 D98 -0.00219 -0.00000 -0.00005 0.00000 -0.00005 -0.00224 D99 -0.00232 0.00000 -0.00005 0.00001 -0.00004 -0.00235 D100 3.13894 0.00000 -0.00004 0.00017 0.00013 3.13907 D101 -3.13125 0.00001 0.00005 0.00035 0.00039 -3.13085 D102 0.02305 0.00000 0.00005 0.00035 0.00040 0.02345 D103 0.00891 0.00000 -0.00001 0.00003 0.00002 0.00893 D104 -3.11998 0.00000 -0.00001 0.00003 0.00002 -3.11995 D105 3.13334 -0.00000 -0.00005 -0.00033 -0.00038 3.13296 D106 -0.00569 -0.00000 -0.00002 -0.00032 -0.00034 -0.00603 D107 -0.00685 -0.00000 0.00001 -0.00003 -0.00001 -0.00687 D108 3.13731 0.00000 0.00003 -0.00001 0.00003 3.13733 D109 -0.00503 -0.00000 0.00000 0.00002 0.00002 -0.00501 D110 -3.14015 -0.00000 -0.00001 -0.00003 -0.00004 -3.14019 D111 3.12406 0.00000 0.00000 0.00001 0.00002 3.12407 D112 -0.01106 -0.00000 -0.00001 -0.00004 -0.00005 -0.01111 D113 0.00096 -0.00000 -0.00000 -0.00003 -0.00003 0.00092 D114 -3.13872 0.00000 0.00002 0.00010 0.00012 -3.13860 D115 3.13995 -0.00000 -0.00003 -0.00005 -0.00008 3.13988 D116 0.00028 0.00000 -0.00001 0.00008 0.00008 0.00036 D117 -0.00100 -0.00000 0.00001 -0.00007 -0.00007 -0.00107 D118 -3.13974 -0.00000 0.00000 -0.00020 -0.00020 -3.13994 D119 3.13413 -0.00000 0.00002 -0.00002 -0.00000 3.13412 D120 -0.00461 -0.00000 0.00001 -0.00014 -0.00013 -0.00474 D121 0.00303 0.00000 -0.00001 0.00008 0.00007 0.00310 D122 -3.14142 0.00000 0.00000 0.00020 0.00020 -3.14122 D123 -3.14048 -0.00000 -0.00003 -0.00005 -0.00008 -3.14056 D124 -0.00174 0.00000 -0.00002 0.00007 0.00005 -0.00169 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008684 0.000006 NO RMS Displacement 0.001811 0.000004 NO Predicted change in Energy=-5.370079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763943 -1.699679 2.596090 2 9 0 -3.549964 -1.006563 1.764847 3 9 0 -6.991343 -0.955841 -1.401396 4 8 0 -0.814915 0.239483 -1.263337 5 7 0 -2.121264 2.019016 0.703620 6 7 0 1.556474 -1.052092 0.249619 7 7 0 -1.850054 2.726868 -0.417769 8 7 0 -3.663055 3.569540 0.624450 9 7 0 8.636393 0.984332 -1.670874 10 6 0 -1.514515 -0.221344 -0.133147 11 6 0 -0.878190 -1.579849 0.288881 12 6 0 -1.368879 0.817528 1.006559 13 6 0 -2.998804 -0.432349 -0.467434 14 6 0 -0.818309 -2.559831 -0.887378 15 6 0 0.490113 -1.407304 0.897767 16 6 0 -3.943066 -0.809132 0.486221 17 6 0 -3.470760 -0.242868 -1.766246 18 6 0 2.659844 -0.983459 1.074459 19 6 0 -5.285975 -0.991490 0.206070 20 6 0 -4.809727 -0.415060 -2.100409 21 6 0 -3.208073 2.527097 1.301501 22 6 0 2.418348 -1.299025 2.383001 23 6 0 -5.694976 -0.786499 -1.102184 24 6 0 3.955070 -0.574235 0.497616 25 6 0 -2.801670 3.644335 -0.419323 26 6 0 5.152238 -0.718717 1.209990 27 6 0 3.992890 -0.026347 -0.790497 28 6 0 6.357832 -0.317390 0.657682 29 6 0 5.193119 0.376484 -1.354400 30 6 0 6.381241 0.233310 -0.629169 31 6 0 7.627547 0.648823 -1.206919 32 1 0 -1.529175 -1.997820 1.061514 33 1 0 -0.314975 1.082218 1.111022 34 1 0 -1.737309 0.428460 1.954596 35 1 0 -0.160354 -2.175831 -1.667704 36 1 0 -1.814568 -2.712987 -1.308944 37 1 0 -0.434927 -3.525076 -0.548531 38 1 0 -1.013070 1.186365 -1.362528 39 1 0 -2.758072 0.041009 -2.530654 40 1 0 -5.982844 -1.280940 0.982128 41 1 0 -5.163458 -0.265495 -3.113146 42 1 0 -3.618512 2.116859 2.212748 43 1 0 3.103156 -1.306177 3.217956 44 1 0 -2.868889 4.390898 -1.197430 45 1 0 5.151962 -1.158596 2.201006 46 1 0 3.067529 0.081926 -1.343510 47 1 0 7.279914 -0.434039 1.215484 48 1 0 5.213679 0.802300 -2.351127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447602 0.000000 3 F 8.756578 4.676618 0.000000 4 O 4.598731 4.266500 6.292545 0.000000 5 N 5.072923 3.510201 6.082642 2.956722 0.000000 6 N 2.559961 5.326697 8.706337 3.095269 4.812856 7 N 5.959080 4.646721 6.400213 2.823753 1.353560 8 N 7.158934 4.717416 5.971652 4.771259 2.188038 9 N 9.348067 12.816986 15.750017 9.489368 11.065079 10 C 3.850399 2.891713 5.669532 1.406816 2.467293 11 C 2.834462 3.105723 6.373152 2.392354 3.830022 12 C 3.662222 2.942693 6.368295 2.406956 1.449630 13 C 5.014934 2.369932 4.133606 2.419543 2.854931 14 C 3.921470 4.112040 6.398699 2.824450 5.019442 15 C 1.744926 4.151463 7.839781 3.014197 4.312383 16 C 5.234553 1.352181 3.588400 3.734417 3.371149 17 C 6.251798 3.613602 3.610534 2.745740 3.610747 18 C 2.534319 6.248110 9.963736 4.362892 5.657859 19 C 6.543335 2.333184 2.343821 4.864651 4.396146 20 C 7.400888 4.108173 2.353829 4.133719 4.584227 21 C 5.942937 3.580270 5.809444 4.187932 1.340433 22 C 1.715514 6.007362 10.147992 5.110459 5.868373 23 C 7.498584 3.587391 1.341183 4.989349 4.889096 24 C 3.981647 7.623538 11.116467 5.149355 6.609783 25 C 7.096816 5.192437 6.299163 4.031448 2.089406 26 C 4.705390 8.724623 12.423451 6.530116 7.788159 27 C 4.969418 8.024043 11.040405 4.838310 6.618065 28 C 6.079453 9.993258 13.522127 7.446391 8.795225 29 C 6.287640 9.385309 12.257178 6.010286 7.773902 30 C 6.759644 10.290649 13.447544 7.224049 8.789635 31 C 8.190690 11.683683 14.707982 8.452568 10.028305 32 H 2.775284 2.358147 6.081688 3.304637 4.075982 33 H 3.332933 3.905849 7.418883 2.568603 2.075150 34 H 3.346154 2.319701 6.386223 3.352853 2.059668 35 H 4.388734 4.963774 6.944185 2.534898 5.202411 36 H 4.787985 3.920673 5.467643 3.117446 5.151343 37 H 3.828578 4.625807 7.093303 3.850616 5.928623 38 H 5.211303 4.585329 6.350615 0.972465 2.488046 39 H 6.458953 4.491751 4.493275 2.328377 3.844289 40 H 6.949773 2.570376 2.608438 5.836205 5.087147 41 H 8.353822 5.191085 2.597659 4.752538 5.389029 42 H 5.823986 3.156117 5.820611 4.844364 2.128095 43 H 2.452240 6.816546 11.106758 6.149987 6.683813 44 H 8.042598 6.194476 6.754542 4.632213 3.130297 45 H 4.438871 8.714176 12.668002 7.039881 8.077078 46 H 4.899089 7.391746 10.112429 3.886467 5.904798 47 H 6.779808 10.858906 14.518578 8.492611 9.729421 48 H 7.108798 9.849602 12.367523 6.151747 8.038238 6 7 8 9 10 6 N 0.000000 7 N 5.131314 0.000000 8 N 6.981652 2.254615 0.000000 9 N 7.613184 10.703843 12.776080 0.000000 10 C 3.204313 2.980864 4.422779 10.337271 0.000000 11 C 2.491517 4.471206 5.863812 10.047037 1.558382 12 C 3.553326 2.430189 3.603168 10.358665 1.548997 13 C 4.652827 3.361955 4.201018 11.782744 1.536029 14 C 3.034078 5.406867 6.924405 10.127504 2.553838 15 C 1.297458 4.929340 6.487872 8.870158 2.547120 16 C 5.509986 4.207279 4.389793 12.888458 2.574290 17 C 5.476462 3.642034 4.504094 12.169563 2.548406 18 C 1.379310 6.027640 7.804572 6.864997 4.411847 19 C 6.842856 5.101070 4.859208 14.186582 3.864209 20 C 6.815934 4.632780 4.961526 13.525566 3.842665 21 C 6.051277 2.200003 1.323667 12.308797 3.532744 22 C 2.314114 6.501645 7.986169 7.766061 4.791640 23 C 7.381155 5.253151 5.107352 14.451553 4.328359 24 C 2.458275 6.740525 8.673107 5.389458 5.517133 25 C 6.441843 1.321863 1.355374 11.809796 4.084378 26 C 3.736706 7.972060 9.820458 4.831055 6.818870 27 C 2.840795 6.469862 8.575895 4.833079 5.549923 28 C 4.874356 8.820062 10.748372 3.508346 7.912552 29 C 4.223611 7.483840 9.619941 3.510808 6.844064 30 C 5.069804 8.603298 10.657855 2.595166 7.924375 31 C 6.470900 9.734780 11.805176 1.159996 9.245944 32 H 3.327883 4.961242 5.978291 10.940655 2.140864 33 H 2.966415 2.720026 4.199186 9.374193 2.164746 34 H 3.993493 3.305073 3.917164 11.003032 2.197852 35 H 2.808276 5.334218 7.108598 9.347160 2.829954 36 H 4.068367 5.512484 6.828255 11.091607 2.771429 37 H 3.273892 6.411434 7.882275 10.192314 3.500386 38 H 3.769916 1.991547 4.080444 9.656502 1.935063 39 H 5.247865 3.535903 4.819149 11.465727 2.713541 40 H 7.578275 5.924710 5.388553 15.029702 4.725732 41 H 7.555422 5.215164 5.561324 13.931191 4.711383 42 H 6.377821 3.227875 2.152895 12.905341 3.923929 43 H 3.356756 7.349710 8.733871 7.730706 5.807722 44 H 7.162676 2.101165 2.150482 12.008345 4.923393 45 H 4.092284 8.425143 10.126466 5.632482 7.125210 46 H 2.471304 5.659977 7.831799 5.650995 4.748903 47 H 5.837178 9.798732 11.667327 3.490398 8.899776 48 H 4.855697 7.572196 9.762585 3.494402 7.157924 11 12 13 14 15 11 C 0.000000 12 C 2.550148 0.000000 13 C 2.527009 2.528142 0.000000 14 C 1.532166 3.911096 3.075238 0.000000 15 C 1.507570 2.901304 3.871286 2.495402 0.000000 16 C 3.166451 3.089209 1.393935 3.836120 4.492244 17 C 3.568261 3.637415 1.394833 3.629906 4.913389 18 C 3.672941 4.413476 5.890793 4.293169 2.217790 19 C 4.447651 4.388276 2.448959 4.859564 5.832199 20 C 4.745780 4.797077 2.438514 4.690725 6.169434 21 C 4.829157 2.528290 3.454163 6.031500 5.414711 22 C 3.915529 4.551646 6.182366 4.770845 2.436336 23 C 5.076012 5.072949 2.792432 5.193528 6.529973 24 C 4.941178 5.526343 7.021953 5.352191 3.586091 25 C 5.611901 3.475179 4.081731 6.530274 6.171679 26 C 6.160848 6.702716 8.326778 6.590606 4.723033 27 C 5.225500 5.717526 7.010920 5.438342 4.126345 28 C 7.354579 7.817405 9.424741 7.675465 5.972912 29 C 6.586987 6.987737 8.279403 6.706513 5.511117 30 C 7.538548 7.942373 9.405026 7.726697 6.303058 31 C 8.919190 9.266263 10.706778 9.040468 7.720124 32 H 1.093363 2.820443 2.635942 2.149270 2.110225 33 H 2.842487 1.091645 3.462423 4.184671 2.625141 34 H 2.746998 1.088986 2.863318 4.225075 3.073813 35 H 2.167650 4.191946 3.540787 1.090537 2.755972 36 H 2.171141 4.245554 2.704046 1.092569 3.447599 37 H 2.163712 4.706249 4.018084 1.092473 2.726250 38 H 3.224482 2.423884 2.713773 3.781228 3.754413 39 H 3.756449 3.878750 2.130468 3.636950 4.939877 40 H 5.160177 5.068810 3.424300 5.639417 6.474740 41 H 5.627152 5.704711 3.422478 5.394287 7.025241 42 H 4.987612 2.864263 3.750450 6.270832 5.570430 43 H 4.950302 5.422131 7.181893 5.814061 3.495925 44 H 6.466980 4.458315 4.879906 7.253526 7.020818 45 H 6.340064 6.917596 8.607147 6.866273 4.846970 46 H 4.582018 5.074017 6.150803 4.720876 3.726151 47 H 8.290122 8.741378 10.415577 8.632626 6.866555 48 H 7.053732 7.389476 8.515722 7.059134 6.144081 16 17 18 19 20 16 C 0.000000 17 C 2.370092 0.000000 18 C 6.631352 6.797233 0.000000 19 C 1.383888 2.783069 7.993135 0.000000 20 C 2.756274 1.390736 8.136175 2.424650 0.000000 21 C 3.512168 4.141592 6.841637 4.230615 4.774366 22 C 6.656227 7.281024 1.367547 8.011879 8.551458 23 C 2.364896 2.384041 8.635947 1.385941 1.384950 24 C 7.901637 7.770317 1.475745 9.255054 9.143126 25 C 4.685741 4.168002 7.312728 5.296581 4.830842 26 C 9.124503 9.134577 2.510077 10.489926 10.501985 27 C 8.076024 7.530275 2.484177 9.382004 8.908032 28 C 10.314054 10.123349 3.780538 11.672044 11.503521 29 C 9.394862 8.695747 3.763812 10.682595 10.061809 30 C 10.436575 9.928828 4.269857 11.761025 11.305870 31 C 11.784372 11.148111 5.705007 13.093748 12.514630 32 H 2.751510 3.853029 4.310101 3.982215 4.823371 33 H 4.138916 4.471410 3.621864 5.461689 5.723454 34 H 2.924572 4.159351 4.701394 4.203170 5.156971 35 H 4.562473 3.834689 4.110319 5.584414 4.990413 36 H 3.373097 3.008917 5.356514 4.160468 3.857184 37 H 4.555666 4.633788 4.321056 5.524595 5.587432 38 H 3.998094 2.871574 4.912976 5.045916 4.186124 39 H 3.350893 1.082973 6.587881 3.866007 2.145320 40 H 2.151562 3.865452 8.648298 1.082438 3.409983 41 H 3.839315 2.163302 8.902559 3.399894 1.083112 42 H 3.412866 4.628449 7.094041 4.058204 5.141296 43 H 7.573551 8.318009 2.212522 8.918969 9.575637 44 H 5.570354 4.707185 8.038164 6.064834 5.261126 45 H 9.261865 9.535668 2.740517 10.628181 10.876133 46 H 7.300023 6.559986 2.673541 8.563554 7.929127 47 H 11.252901 11.158147 4.654761 12.618686 12.536145 48 H 9.720762 8.766638 4.630944 10.954436 10.100173 21 22 23 24 25 21 C 0.000000 22 C 6.889519 0.000000 23 C 4.789813 8.845069 0.000000 24 C 7.846981 2.538013 9.784060 0.000000 25 C 2.091559 7.716115 5.335711 8.018146 0.000000 26 C 8.968750 3.030984 11.091114 1.400558 9.217133 27 C 7.921515 3.764304 9.722641 1.400303 7.731606 28 C 10.000607 4.411334 12.189643 2.421746 10.037514 29 C 9.069673 4.947206 10.952934 2.422105 8.687340 30 C 10.047084 5.208238 12.128429 2.794294 9.798214 31 C 11.279660 6.619471 13.400028 4.229468 10.879429 32 H 4.832305 4.221088 4.847968 5.693990 5.970431 33 H 3.239440 3.841784 6.110221 4.620973 3.884592 34 H 2.644609 4.520755 5.146180 5.960820 4.136450 35 H 6.342105 4.881261 5.734292 4.918378 6.512246 36 H 6.017870 5.792006 4.337243 6.413006 6.494717 37 H 6.909541 4.657292 5.956044 5.392028 7.551068 38 H 3.703060 5.655156 5.087260 5.589479 3.182820 39 H 4.590048 7.261888 3.369081 7.390211 4.176551 40 H 4.722552 8.517206 2.161411 9.974784 6.028455 41 H 5.577742 9.421231 2.144277 9.812262 5.302970 42 H 1.080337 6.938366 4.871341 8.218443 3.150907 43 H 7.628788 1.079890 9.815336 2.943085 8.520819 44 H 3.135834 8.552753 5.899261 8.607680 1.080428 45 H 9.180611 2.743262 11.344849 2.162305 9.653732 46 H 7.235891 4.026828 8.808740 2.146631 6.927654 47 H 10.898329 5.074063 13.184976 3.404346 10.997457 48 H 9.340370 5.885695 11.094273 3.405038 8.720943 26 27 28 29 30 26 C 0.000000 27 C 2.413589 0.000000 28 C 1.385484 2.788347 0.000000 29 C 2.788769 1.385932 2.426209 0.000000 30 C 2.408177 2.407835 1.399931 1.399319 0.000000 31 C 3.720050 3.720214 2.454075 2.454050 1.435173 32 H 6.804368 6.148972 8.074144 7.527496 8.391129 33 H 5.757046 4.837602 6.833065 6.075809 6.970525 34 H 7.023981 6.370053 8.232229 7.680038 8.522018 35 H 6.215138 4.758068 7.165750 5.939035 7.048048 36 H 7.671931 6.419766 8.740402 7.658627 8.735791 37 H 6.494957 5.648471 7.608270 6.895397 7.784094 38 H 6.946813 5.182425 7.789270 6.258814 7.491460 39 H 8.783086 6.971956 9.664038 8.044722 9.337005 40 H 11.151594 10.209382 12.382486 11.537268 12.560248 41 H 11.194127 9.449370 12.122787 10.524448 11.819434 42 H 9.272112 8.458502 10.386108 9.664279 10.565004 43 H 2.928442 4.300848 4.257420 5.301484 5.283583 44 H 9.810317 8.170781 10.523394 9.007560 10.157429 45 H 1.084253 3.402135 2.131571 3.872863 3.385029 46 H 3.392256 1.083439 3.871733 2.145930 3.393212 47 H 2.146643 3.872299 1.083967 3.408220 2.157710 48 H 3.872831 2.147684 3.408185 1.084070 2.156870 31 32 33 34 35 31 C 0.000000 32 H 9.797758 0.000000 33 H 8.285187 3.311098 0.000000 34 H 9.886570 2.593791 1.778217 0.000000 35 H 8.297132 3.058429 4.284870 4.731826 0.000000 36 H 10.023259 2.492385 4.744323 4.530492 1.775857 37 H 9.102659 2.474295 4.898537 4.857190 1.774373 38 H 8.658720 4.035019 2.572282 3.478830 3.482042 39 H 10.487268 4.309371 4.507176 4.616226 3.522386 40 H 13.919722 4.511694 6.142139 4.678921 6.459398 41 H 12.964547 5.799720 6.570214 6.156467 5.547047 42 H 11.845805 4.756180 3.632856 2.540917 6.741212 43 H 6.623569 5.156268 4.671962 5.294822 5.939400 44 H 11.143536 6.907487 4.774808 5.188127 7.118936 45 H 4.583583 6.829372 6.008054 7.074003 6.649991 46 H 4.597151 5.589201 4.297283 5.838155 3.952442 47 H 2.676094 8.948137 7.745468 9.088481 8.167264 48 H 2.675729 8.059334 6.529229 8.185062 6.181954 36 37 38 39 40 36 H 0.000000 37 H 1.772322 0.000000 38 H 3.981233 4.816069 0.000000 39 H 3.157098 4.694973 2.391942 0.000000 40 H 4.967323 6.177252 6.023592 4.948368 0.000000 41 H 4.523320 6.289763 4.732682 2.493817 4.298115 42 H 6.243712 7.042109 4.520702 5.248749 4.318509 43 H 6.830516 5.623875 6.643563 8.319580 9.357080 44 H 7.182563 8.307098 3.706798 4.550966 6.827659 45 H 7.954145 6.661345 7.497015 9.294960 11.201987 46 H 5.625620 5.090153 4.227462 5.945469 9.443264 47 H 9.709580 8.496178 8.834333 10.724755 13.291818 48 H 7.927146 7.340455 6.316426 8.010031 11.866448 41 42 43 44 45 41 H 0.000000 42 H 6.035529 0.000000 43 H 10.464357 7.609759 0.000000 44 H 5.533263 4.166834 9.360429 0.000000 45 H 11.638115 9.362155 2.292068 10.328615 0.000000 46 H 8.426236 7.841624 4.768131 7.336869 4.295037 47 H 13.175847 11.237317 4.713367 11.493493 2.454468 48 H 10.459724 10.028191 6.317806 8.918350 4.956897 46 47 48 46 H 0.000000 47 H 4.955689 0.000000 48 H 2.477941 4.303321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834885 0.0626863 0.0596498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8453638893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8032459590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000110 -0.000052 -0.000087 Rot= 1.000000 -0.000027 0.000026 -0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2771 2525. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2836 1663. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642224 A.U. after 8 cycles NFock= 8 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 0.000003714 0.000006803 0.000030055 2 9 0.000019050 0.000013549 -0.000016153 3 9 0.000007042 -0.000002609 0.000000158 4 8 0.000039838 -0.000038488 -0.000011223 5 7 -0.000039251 -0.000051389 -0.000099732 6 7 0.000015023 0.000012595 -0.000044069 7 7 0.000048791 0.000013713 0.000058039 8 7 -0.000095024 0.000038288 0.000006553 9 7 -0.000019164 0.000041371 -0.000115043 10 6 0.000025366 0.000018066 -0.000031008 11 6 -0.000008544 -0.000017121 0.000010979 12 6 0.000006892 -0.000012290 0.000021926 13 6 -0.000001330 -0.000014822 0.000040357 14 6 -0.000001416 0.000006993 0.000003874 15 6 -0.000000993 -0.000003900 -0.000012905 16 6 -0.000005797 0.000001929 -0.000003500 17 6 -0.000010336 -0.000007224 -0.000011247 18 6 -0.000007489 -0.000011357 -0.000007013 19 6 0.000020979 -0.000005017 0.000016847 20 6 0.000010353 0.000012322 -0.000005193 21 6 0.000067235 0.000099248 0.000009112 22 6 -0.000014494 -0.000008763 -0.000002993 23 6 -0.000023201 0.000009250 -0.000003580 24 6 -0.000015460 0.000024726 0.000001479 25 6 -0.000010093 -0.000060702 0.000059481 26 6 0.000002757 -0.000022729 0.000014347 27 6 -0.000006791 0.000004267 -0.000003705 28 6 0.000061979 0.000007025 0.000009015 29 6 -0.000023936 0.000003199 -0.000009586 30 6 -0.000065255 0.000033853 -0.000117218 31 6 0.000064700 -0.000077541 0.000235342 32 1 -0.000002890 0.000015901 -0.000014447 33 1 -0.000004354 -0.000009997 0.000016151 34 1 -0.000011778 -0.000013411 0.000010257 35 1 0.000002980 0.000002446 -0.000011969 36 1 0.000003151 0.000005662 0.000000798 37 1 -0.000003374 0.000003634 0.000000761 38 1 -0.000012439 0.000009799 0.000003803 39 1 -0.000013772 -0.000003405 -0.000002790 40 1 -0.000003165 -0.000001333 0.000000350 41 1 -0.000000714 0.000003766 -0.000002433 42 1 0.000004766 -0.000010047 -0.000012556 43 1 -0.000000511 -0.000005530 -0.000002111 44 1 0.000000886 -0.000007422 0.000012949 45 1 0.000003419 -0.000000808 -0.000019480 46 1 0.000000754 0.000001402 -0.000000174 47 1 -0.000003308 -0.000003151 -0.000004687 48 1 -0.000004798 -0.000000752 0.000002179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235342 RMS 0.000035042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251926 RMS 0.000023514 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= -2.63D-08 DEPred=-5.37D-07 R= 4.89D-02 Trust test= 4.89D-02 RLast= 8.96D-03 DXMaxT set to 1.26D-01 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00294 0.00387 0.00500 0.00682 0.00740 Eigenvalues --- 0.00933 0.01078 0.01249 0.01479 0.01573 Eigenvalues --- 0.01612 0.01709 0.01781 0.01798 0.01998 Eigenvalues --- 0.02080 0.02104 0.02153 0.02160 0.02172 Eigenvalues --- 0.02189 0.02191 0.02203 0.02211 0.02213 Eigenvalues --- 0.02219 0.02243 0.02249 0.02277 0.02280 Eigenvalues --- 0.02290 0.02377 0.02429 0.02496 0.02549 Eigenvalues --- 0.02565 0.02672 0.03808 0.04144 0.04912 Eigenvalues --- 0.05019 0.05420 0.05610 0.05682 0.05806 Eigenvalues --- 0.06414 0.06963 0.07546 0.09244 0.12701 Eigenvalues --- 0.14516 0.15823 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16020 0.16038 0.16066 0.16161 0.16920 Eigenvalues --- 0.17464 0.18995 0.19739 0.21863 0.22293 Eigenvalues --- 0.22442 0.22737 0.23201 0.23538 0.24035 Eigenvalues --- 0.24112 0.24310 0.24684 0.24911 0.24970 Eigenvalues --- 0.24999 0.25106 0.25174 0.25400 0.26732 Eigenvalues --- 0.27346 0.28098 0.28633 0.29021 0.29463 Eigenvalues --- 0.30219 0.31623 0.32700 0.33707 0.34497 Eigenvalues --- 0.34524 0.34594 0.34657 0.34909 0.35108 Eigenvalues --- 0.35334 0.35426 0.35488 0.35493 0.35564 Eigenvalues --- 0.35640 0.35699 0.35735 0.35946 0.36038 Eigenvalues --- 0.36407 0.38898 0.40258 0.41950 0.42510 Eigenvalues --- 0.43079 0.43325 0.44840 0.45775 0.46212 Eigenvalues --- 0.46761 0.46860 0.47161 0.47632 0.47710 Eigenvalues --- 0.47883 0.48195 0.48451 0.49512 0.52244 Eigenvalues --- 0.52964 0.53215 0.54843 0.56476 0.60602 Eigenvalues --- 0.62299 0.65545 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.52261022D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76701 0.74234 -0.24845 -0.18152 -0.12999 RFO-DIIS coefs: 0.04352 0.01560 -0.00849 Iteration 1 RMS(Cart)= 0.00078779 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29743 0.00002 -0.00009 0.00005 -0.00003 3.29740 R2 3.24185 -0.00002 0.00009 -0.00007 0.00001 3.24186 R3 2.55525 -0.00001 0.00000 -0.00002 -0.00001 2.55524 R4 2.53447 -0.00001 -0.00001 0.00001 -0.00000 2.53447 R5 2.65850 0.00001 0.00011 -0.00010 0.00001 2.65851 R6 1.83769 0.00001 0.00002 -0.00001 0.00001 1.83771 R7 2.55786 -0.00007 0.00019 -0.00021 -0.00002 2.55783 R8 2.73940 0.00003 0.00004 -0.00001 0.00002 2.73943 R9 2.53305 0.00003 -0.00010 0.00011 0.00000 2.53306 R10 2.45184 0.00002 -0.00003 0.00004 0.00001 2.45185 R11 2.60652 -0.00000 -0.00005 0.00001 -0.00003 2.60649 R12 2.49796 0.00002 -0.00002 0.00003 0.00001 2.49797 R13 2.50137 -0.00001 0.00008 -0.00010 -0.00001 2.50135 R14 2.56129 -0.00001 -0.00006 0.00003 -0.00003 2.56126 R15 2.19207 0.00004 -0.00004 0.00004 -0.00000 2.19207 R16 2.94491 -0.00003 0.00015 -0.00019 -0.00003 2.94488 R17 2.92718 0.00003 0.00001 0.00001 0.00002 2.92720 R18 2.90267 -0.00000 -0.00023 0.00023 -0.00000 2.90267 R19 2.89537 -0.00001 -0.00000 0.00000 -0.00000 2.89537 R20 2.84889 -0.00002 0.00010 -0.00010 -0.00000 2.84889 R21 2.06616 -0.00001 0.00010 -0.00010 0.00000 2.06616 R22 2.06291 -0.00001 -0.00001 0.00001 0.00000 2.06291 R23 2.05789 0.00002 0.00005 -0.00004 0.00001 2.05789 R24 2.63415 -0.00003 -0.00010 0.00011 0.00001 2.63417 R25 2.63585 0.00002 -0.00007 0.00005 -0.00002 2.63583 R26 2.06082 0.00001 -0.00006 0.00006 -0.00000 2.06081 R27 2.06466 -0.00001 0.00004 -0.00004 0.00000 2.06466 R28 2.06447 -0.00000 0.00002 -0.00002 -0.00000 2.06447 R29 2.61517 -0.00001 0.00000 -0.00002 -0.00001 2.61516 R30 2.62811 -0.00000 0.00004 -0.00002 0.00002 2.62813 R31 2.04652 -0.00001 -0.00000 0.00001 0.00000 2.04652 R32 2.58429 0.00001 -0.00001 0.00002 0.00001 2.58430 R33 2.78875 -0.00001 -0.00000 0.00001 0.00000 2.78876 R34 2.61905 0.00002 0.00001 0.00001 0.00002 2.61906 R35 2.04551 0.00000 -0.00001 0.00001 0.00000 2.04551 R36 2.61718 0.00001 -0.00002 0.00001 -0.00001 2.61716 R37 2.04679 0.00000 -0.00001 0.00001 -0.00000 2.04679 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00000 2.04154 R39 2.04070 -0.00000 -0.00001 0.00000 -0.00000 2.04069 R40 2.64667 0.00002 -0.00007 0.00006 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00005 0.00005 -0.00000 2.64619 R42 2.04171 -0.00001 0.00005 -0.00006 -0.00001 2.04171 R43 2.61818 0.00001 -0.00001 0.00001 -0.00001 2.61818 R44 2.04894 -0.00002 0.00006 -0.00005 0.00000 2.04894 R45 2.61903 -0.00000 0.00003 -0.00003 -0.00000 2.61903 R46 2.04740 -0.00000 0.00002 -0.00002 0.00000 2.04741 R47 2.64549 -0.00000 -0.00004 0.00004 -0.00000 2.64549 R48 2.04840 -0.00000 0.00001 -0.00001 0.00000 2.04840 R49 2.64433 0.00003 -0.00005 0.00005 0.00000 2.64433 R50 2.04859 -0.00000 0.00001 -0.00000 0.00000 2.04860 R51 2.71208 -0.00002 0.00007 -0.00007 0.00000 2.71209 A1 1.56211 -0.00001 0.00008 -0.00008 -0.00000 1.56210 A2 1.87503 -0.00002 0.00026 -0.00033 -0.00007 1.87496 A3 2.09737 0.00002 0.00017 -0.00011 0.00006 2.09743 A4 1.91109 -0.00002 -0.00014 0.00013 -0.00001 1.91108 A5 2.26759 -0.00000 0.00001 -0.00001 -0.00000 2.26759 A6 1.95233 -0.00003 0.00011 -0.00013 -0.00002 1.95232 A7 1.79230 -0.00002 0.00046 -0.00049 -0.00003 1.79227 A8 1.79150 -0.00008 0.00057 -0.00062 -0.00005 1.79145 A9 1.87555 -0.00002 0.00042 -0.00045 -0.00003 1.87552 A10 1.90144 0.00004 0.00024 -0.00020 0.00004 1.90147 A11 1.92912 0.00002 0.00009 -0.00002 0.00007 1.92919 A12 1.92518 -0.00001 0.00013 -0.00013 0.00001 1.92518 A13 1.91108 0.00000 -0.00041 0.00036 -0.00005 1.91103 A14 1.92102 -0.00003 -0.00044 0.00041 -0.00003 1.92099 A15 1.94510 0.00001 -0.00006 0.00003 -0.00003 1.94507 A16 1.96082 -0.00001 0.00033 -0.00033 0.00000 1.96082 A17 1.85616 -0.00001 -0.00003 0.00003 -0.00001 1.85615 A18 1.92602 0.00000 0.00009 -0.00008 0.00002 1.92604 A19 1.89786 0.00000 -0.00019 0.00020 0.00001 1.89788 A20 1.87417 0.00001 -0.00016 0.00017 0.00001 1.87418 A21 1.93191 0.00005 0.00017 -0.00011 0.00005 1.93196 A22 1.89664 -0.00001 0.00005 0.00000 0.00005 1.89669 A23 1.87806 -0.00002 -0.00014 0.00007 -0.00007 1.87799 A24 1.90053 -0.00001 -0.00003 0.00003 0.00001 1.90054 A25 1.94885 -0.00002 -0.00012 0.00007 -0.00005 1.94881 A26 1.90704 0.00000 0.00006 -0.00006 -0.00000 1.90704 A27 2.14460 -0.00007 -0.00042 0.00035 -0.00007 2.14453 A28 2.10709 0.00007 0.00029 -0.00024 0.00006 2.10714 A29 2.03148 0.00000 0.00013 -0.00011 0.00002 2.03150 A30 1.92590 0.00001 -0.00017 0.00016 -0.00001 1.92589 A31 1.92863 -0.00001 0.00001 -0.00003 -0.00002 1.92861 A32 1.91848 -0.00001 0.00007 -0.00007 -0.00000 1.91848 A33 1.90013 -0.00000 0.00004 -0.00003 0.00001 1.90014 A34 1.89792 0.00000 0.00002 -0.00001 0.00001 1.89794 A35 1.89211 0.00000 0.00003 -0.00002 0.00001 1.89212 A36 1.98570 0.00002 -0.00010 0.00012 0.00002 1.98572 A37 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-1.03118 -0.00000 0.00019 -0.00004 0.00015 -1.03103 D63 1.92861 -0.00000 -0.00010 0.00025 0.00015 1.92876 D64 -1.22387 -0.00000 -0.00026 0.00051 0.00025 -1.22362 D65 -2.17224 -0.00000 0.00013 -0.00001 0.00013 -2.17211 D66 0.95847 0.00000 -0.00003 0.00025 0.00022 0.95869 D67 -0.10628 0.00000 -0.00014 0.00030 0.00015 -0.10612 D68 3.02443 0.00001 -0.00031 0.00055 0.00025 3.02468 D69 -0.00475 0.00000 -0.00010 0.00007 -0.00004 -0.00479 D70 3.13057 0.00000 0.00007 -0.00011 -0.00003 3.13054 D71 -3.13974 0.00000 -0.00023 0.00019 -0.00004 -3.13978 D72 -0.00441 0.00000 -0.00006 0.00002 -0.00004 -0.00445 D73 -3.13250 0.00000 -0.00012 0.00015 0.00004 -3.13246 D74 0.01653 0.00000 -0.00005 0.00011 0.00006 0.01658 D75 0.00264 0.00000 0.00001 0.00003 0.00004 0.00268 D76 -3.13152 0.00000 0.00007 -0.00001 0.00006 -3.13146 D77 3.13830 -0.00001 0.00023 -0.00022 0.00001 3.13831 D78 -0.00175 -0.00000 0.00017 -0.00017 0.00000 -0.00175 D79 0.00285 -0.00000 0.00006 -0.00005 0.00001 0.00285 D80 -3.13721 0.00000 0.00000 -0.00000 0.00000 -3.13721 D81 0.00052 -0.00000 0.00004 -0.00005 -0.00001 0.00051 D82 -3.14079 0.00000 -0.00006 0.00005 -0.00000 -3.14079 D83 3.13456 -0.00000 -0.00002 -0.00001 -0.00003 3.13453 D84 -0.00675 -0.00000 -0.00012 0.00009 -0.00003 -0.00678 D85 0.00305 -0.00001 -0.00083 0.00077 -0.00005 0.00299 D86 -3.12393 0.00000 -0.00033 0.00039 0.00006 -3.12387 D87 3.13107 -0.00001 -0.00023 0.00012 -0.00011 3.13096 D88 0.00409 -0.00000 0.00026 -0.00026 0.00000 0.00410 D89 -2.93368 0.00001 0.00055 0.00011 0.00066 -2.93302 D90 0.20973 0.00001 0.00075 -0.00011 0.00064 0.21037 D91 0.22197 0.00001 -0.00007 0.00078 0.00072 0.22268 D92 -2.91781 0.00001 0.00014 0.00057 0.00070 -2.91710 D93 -3.14113 -0.00000 0.00013 -0.00015 -0.00001 -3.14114 D94 0.00064 0.00000 -0.00001 0.00004 0.00003 0.00066 D95 -0.00109 -0.00000 0.00019 -0.00019 -0.00001 -0.00109 D96 3.14068 -0.00000 0.00005 -0.00001 0.00003 3.14071 D97 3.13952 0.00000 -0.00018 0.00020 0.00001 3.13954 D98 -0.00224 0.00000 -0.00004 0.00001 -0.00003 -0.00227 D99 -0.00235 0.00000 -0.00009 0.00010 0.00001 -0.00234 D100 3.13907 -0.00000 0.00006 -0.00009 -0.00003 3.13904 D101 -3.13085 -0.00000 0.00018 -0.00014 0.00004 -3.13082 D102 0.02345 -0.00000 0.00018 -0.00011 0.00007 0.02352 D103 0.00893 0.00000 -0.00003 0.00008 0.00005 0.00898 D104 -3.11995 0.00000 -0.00002 0.00011 0.00009 -3.11987 D105 3.13296 0.00000 -0.00018 0.00015 -0.00003 3.13292 D106 -0.00603 0.00000 -0.00018 0.00015 -0.00003 -0.00606 D107 -0.00687 -0.00000 0.00002 -0.00006 -0.00005 -0.00691 D108 3.13733 -0.00000 0.00002 -0.00007 -0.00005 3.13729 D109 -0.00501 -0.00000 0.00003 -0.00005 -0.00002 -0.00503 D110 -3.14019 0.00000 -0.00003 0.00003 0.00000 -3.14019 D111 3.12407 -0.00000 0.00003 -0.00008 -0.00005 3.12402 D112 -0.01111 -0.00000 -0.00003 -0.00000 -0.00003 -0.01114 D113 0.00092 0.00000 -0.00001 0.00002 0.00001 0.00093 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00002 -3.13858 D115 3.13988 0.00000 -0.00002 0.00003 0.00001 3.13989 D116 0.00036 -0.00000 0.00004 -0.00003 0.00002 0.00037 D117 -0.00107 -0.00000 -0.00003 0.00001 -0.00002 -0.00109 D118 -3.13994 0.00000 -0.00008 0.00006 -0.00002 -3.13995 D119 3.13412 -0.00000 0.00003 -0.00007 -0.00004 3.13408 D120 -0.00474 -0.00000 -0.00002 -0.00002 -0.00004 -0.00478 D121 0.00310 0.00000 0.00002 0.00001 0.00002 0.00313 D122 -3.14122 0.00000 0.00007 -0.00005 0.00002 -3.14120 D123 -3.14056 0.00000 -0.00004 0.00006 0.00002 -3.14054 D124 -0.00169 0.00000 0.00001 0.00001 0.00001 -0.00168 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.005354 0.000006 NO RMS Displacement 0.000788 0.000004 NO Predicted change in Energy=-6.130442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763980 -1.699859 2.596307 2 9 0 -3.550272 -1.005515 1.764863 3 9 0 -6.991029 -0.956031 -1.402087 4 8 0 -0.814512 0.239375 -1.263018 5 7 0 -2.121261 2.019045 0.703635 6 7 0 1.556411 -1.052169 0.249827 7 7 0 -1.849854 2.726819 -0.417742 8 7 0 -3.662577 3.570081 0.624554 9 7 0 8.634440 0.985775 -1.673708 10 6 0 -1.514427 -0.221410 -0.132998 11 6 0 -0.878242 -1.579914 0.289178 12 6 0 -1.369098 0.817452 1.006766 13 6 0 -2.998642 -0.432453 -0.467585 14 6 0 -0.818505 -2.560011 -0.886992 15 6 0 0.490091 -1.407443 0.898019 16 6 0 -3.943129 -0.808679 0.486078 17 6 0 -3.470295 -0.243607 -1.766587 18 6 0 2.659813 -0.983623 1.074604 19 6 0 -5.285992 -0.991039 0.205739 20 6 0 -4.809219 -0.415830 -2.100940 21 6 0 -3.207741 2.527636 1.301685 22 6 0 2.418404 -1.299294 2.383142 23 6 0 -5.694707 -0.786653 -1.102708 24 6 0 3.955004 -0.574306 0.497745 25 6 0 -2.801270 3.644503 -0.419291 26 6 0 5.152300 -0.719581 1.209740 27 6 0 3.992640 -0.025537 -0.789997 28 6 0 6.357855 -0.318117 0.657453 29 6 0 5.192834 0.377433 -1.353872 30 6 0 6.381090 0.233505 -0.629007 31 6 0 7.627384 0.649165 -1.206675 32 1 0 -1.529266 -1.997723 1.061866 33 1 0 -0.315196 1.081981 1.111671 34 1 0 -1.737973 0.428395 1.954640 35 1 0 -0.160407 -2.176222 -1.667298 36 1 0 -1.814776 -2.712953 -1.308609 37 1 0 -0.435380 -3.525318 -0.548033 38 1 0 -1.012994 1.186168 -1.362477 39 1 0 -2.757413 0.039771 -2.531000 40 1 0 -5.983061 -1.280041 0.981786 41 1 0 -5.162724 -0.266758 -3.113829 42 1 0 -3.618230 2.117604 2.213000 43 1 0 3.103270 -1.306470 3.218047 44 1 0 -2.868350 4.391007 -1.197462 45 1 0 5.152141 -1.160221 2.200419 46 1 0 3.067170 0.083302 -1.342719 47 1 0 7.280048 -0.435376 1.214946 48 1 0 5.213266 0.803950 -2.350304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448166 0.000000 3 F 8.756746 4.676627 0.000000 4 O 4.598549 4.266404 6.292671 0.000000 5 N 5.073171 3.509451 6.082746 2.956779 0.000000 6 N 2.559965 5.326887 8.706136 3.094844 4.812854 7 N 5.959203 4.646020 6.400313 2.823792 1.353548 8 N 7.159223 4.716884 5.972567 4.771583 2.188063 9 N 9.348251 12.816248 15.748005 9.487279 11.063656 10 C 3.850462 2.891603 5.669518 1.406822 2.467356 11 C 2.834453 3.106015 6.373051 2.392318 3.830063 12 C 3.662446 2.942013 6.368197 2.407002 1.449643 13 C 5.015085 2.369920 4.133592 2.419606 2.855066 14 C 3.921414 4.112341 6.398291 2.824531 5.019464 15 C 1.744908 4.151806 7.839733 3.013980 4.312512 16 C 5.234896 1.352174 3.588395 3.734434 3.370840 17 C 6.251767 3.613591 3.610537 2.745913 3.611300 18 C 2.534316 6.248367 9.963610 4.362468 5.657941 19 C 6.543653 2.333195 2.343818 4.864700 4.395911 20 C 7.400906 4.108176 2.353829 4.133896 4.584690 21 C 5.943258 3.579807 5.810301 4.188243 1.340435 22 C 1.715521 6.007801 10.148065 5.110159 5.868618 23 C 7.498752 3.587404 1.341182 4.989463 4.889206 24 C 3.981641 7.623693 11.116237 5.148848 6.609754 25 C 7.096974 5.191744 6.299594 4.031622 2.089375 26 C 4.705409 8.724946 12.423285 6.529699 7.788511 27 C 4.969371 8.023913 11.039994 4.837627 6.617479 28 C 6.079458 9.993491 13.521885 7.445929 8.795446 29 C 6.287592 9.385146 12.256712 6.009618 7.773301 30 C 6.759620 10.290662 13.447164 7.223481 8.789428 31 C 8.190660 11.683664 14.707578 8.452024 10.028057 32 H 2.775285 2.358632 6.081698 3.304629 4.075931 33 H 3.332776 3.905127 7.418843 2.568745 2.075199 34 H 3.346785 2.318737 6.385832 3.352884 2.059633 35 H 4.388592 4.964018 6.943818 2.535036 5.202551 36 H 4.787976 3.920908 5.467093 3.117507 5.151201 37 H 3.828530 4.626170 7.092756 3.850696 5.928645 38 H 5.211407 4.584922 6.350393 0.972473 2.488124 39 H 6.458777 4.491736 4.493281 2.328623 3.845138 40 H 6.950214 2.570415 2.608416 5.836237 5.086731 41 H 8.353757 5.191089 2.597664 4.752749 5.389659 42 H 5.824406 3.155839 5.821672 4.844717 2.128101 43 H 2.452263 6.817033 11.106904 6.149682 6.684088 44 H 8.042708 6.193774 6.754937 4.632342 3.130258 45 H 4.438907 8.714679 12.667925 7.039546 8.077776 46 H 4.899007 7.391423 10.111929 3.885635 5.903768 47 H 6.779840 10.859250 14.518389 8.492202 9.729863 48 H 7.108739 9.849283 12.366951 6.151019 8.037306 6 7 8 9 10 6 N 0.000000 7 N 5.131183 0.000000 8 N 6.981651 2.254647 0.000000 9 N 7.612601 10.701827 12.774085 0.000000 10 C 3.204179 2.980881 4.423103 10.335888 0.000000 11 C 2.491505 4.471210 5.864081 10.046232 1.558363 12 C 3.553454 2.430233 3.603207 10.357800 1.549005 13 C 4.652659 3.362023 4.201649 11.781116 1.536028 14 C 3.034167 5.406889 6.924705 10.126681 2.553794 15 C 1.297464 4.929370 6.488079 8.869706 2.547108 16 C 5.509994 4.206951 4.389923 12.887201 2.574244 17 C 5.476082 3.642615 4.505412 12.167358 2.548436 18 C 1.379294 6.027568 7.804574 6.864977 4.411751 19 C 6.842818 5.100808 4.859496 14.185151 3.864165 20 C 6.815591 4.633275 4.962921 13.523275 3.842688 21 C 6.051326 2.199990 1.323659 12.307214 3.533112 22 C 2.314117 6.501736 7.986349 7.766509 4.791655 23 C 7.380959 5.253242 5.108239 14.449636 4.328346 24 C 2.458264 6.740321 8.672921 5.389451 5.516978 25 C 6.441726 1.321869 1.355360 11.807534 4.084509 26 C 3.736639 7.972236 9.820677 4.831956 6.818825 27 C 2.840848 6.469063 8.575066 4.832184 5.549576 28 C 4.874306 8.820101 10.748406 3.509599 7.912458 29 C 4.223646 7.483008 9.619016 3.509562 6.843719 30 C 5.069796 8.602888 10.657363 2.595168 7.924150 31 C 6.470908 9.734326 11.804591 1.159994 9.245723 32 H 3.327895 4.961181 5.978519 10.940089 2.140843 33 H 2.966528 2.720252 4.199152 9.373557 2.164760 34 H 3.993924 3.305066 3.917067 11.002842 2.197829 35 H 2.808260 5.334364 7.108992 9.345993 2.829971 36 H 4.068394 5.512349 6.828469 11.090536 2.771291 37 H 3.274184 6.411469 7.882540 10.192091 3.500343 38 H 3.769817 1.991599 4.080639 9.654533 1.935027 39 H 5.247324 3.536913 4.820781 11.463166 2.713603 40 H 7.578345 5.924272 5.388500 15.028535 4.725688 41 H 7.554987 5.215889 5.563027 13.928551 4.711420 42 H 6.377964 3.227863 2.152862 12.904086 3.924371 43 H 3.356750 7.349818 8.734050 7.731591 5.807752 44 H 7.162494 2.101147 2.150455 12.005690 4.923473 45 H 4.092158 8.425662 10.127110 5.633876 7.125260 46 H 2.471414 5.658701 7.830535 5.649647 4.748400 47 H 5.837115 9.798993 11.667617 3.492616 8.899749 48 H 4.855764 7.570990 9.761242 3.492173 7.157490 11 12 13 14 15 11 C 0.000000 12 C 2.550144 0.000000 13 C 2.526946 2.528120 0.000000 14 C 1.532166 3.911102 3.074964 0.000000 15 C 1.507570 2.901476 3.871271 2.495415 0.000000 16 C 3.166560 3.088860 1.393942 3.836112 4.492399 17 C 3.568000 3.637631 1.394821 3.629243 4.913175 18 C 3.672913 4.413682 5.890692 4.293198 2.217769 19 C 4.447695 4.387977 2.448949 4.859441 5.832304 20 C 4.745560 4.797213 2.438506 4.690094 6.169257 21 C 4.829462 2.528303 3.454875 6.031824 5.414956 22 C 3.915521 4.551944 6.182431 4.770824 2.436325 23 C 5.075918 5.072862 2.792418 5.193137 6.529932 24 C 4.941155 5.526495 7.021765 5.352280 3.586079 25 C 5.611996 3.475194 4.082017 6.530398 6.171752 26 C 6.160767 6.703156 8.326688 6.590446 4.722978 27 C 5.225533 5.717273 7.010532 5.438757 4.126368 28 C 7.354513 7.817758 9.424587 7.675385 5.972869 29 C 6.587016 6.987501 8.278992 6.706918 5.511133 30 C 7.538531 7.942427 9.404729 7.726865 6.303046 31 C 8.919195 9.266300 10.706474 9.040688 7.720125 32 H 1.093364 2.820265 2.635973 2.149279 2.110232 33 H 2.842394 1.091645 3.462434 4.184744 2.625141 34 H 2.747037 1.088990 2.863131 4.225028 3.074251 35 H 2.167641 4.192092 3.540568 1.090534 2.755906 36 H 2.171128 4.245391 2.703616 1.092570 3.447604 37 H 2.163711 4.706259 4.017785 1.092472 2.726345 38 H 3.224490 2.424061 2.713589 3.781239 3.754454 39 H 3.756071 3.879175 2.130462 3.636068 4.939522 40 H 5.160311 5.068407 3.424300 5.639440 6.474947 41 H 5.626866 5.704946 3.422471 5.393520 7.024984 42 H 4.988013 2.864261 3.751295 6.271243 5.570766 43 H 4.950301 5.422442 7.182000 5.814037 3.495917 44 H 6.467034 4.458327 4.880109 7.253613 7.020839 45 H 6.339913 6.918276 8.607157 6.865866 4.846862 46 H 4.582101 5.073413 6.150280 4.721573 3.726200 47 H 8.290037 8.741890 10.415489 8.632426 6.866505 48 H 7.053803 7.389020 8.515208 7.059729 6.144123 16 17 18 19 20 16 C 0.000000 17 C 2.370101 0.000000 18 C 6.631426 6.796927 0.000000 19 C 1.383881 2.783070 7.993172 0.000000 20 C 2.756285 1.390744 8.135902 2.424654 0.000000 21 C 3.512408 4.142826 6.841687 4.230993 4.775623 22 C 6.656475 7.280900 1.367552 8.012104 8.551376 23 C 2.364900 2.384039 8.635826 1.385949 1.384942 24 C 7.901618 7.769918 1.475746 9.254995 9.142750 25 C 4.685549 4.168956 7.312640 5.296485 4.831781 26 C 9.124607 9.134234 2.510074 10.489979 10.501654 27 C 8.075772 7.529720 2.484168 9.381721 8.907503 28 C 10.314082 10.122947 3.780533 11.672020 11.503123 29 C 9.394578 8.695161 3.763797 10.682270 10.061234 30 C 10.436429 9.928318 4.269847 11.760829 11.305363 31 C 11.784205 11.147602 5.704997 13.093527 12.514113 32 H 2.751743 3.852877 4.310098 3.982380 4.823258 33 H 4.138582 4.471711 3.621985 5.461404 5.723683 34 H 2.923993 4.159333 4.701998 4.202604 5.156839 35 H 4.562476 3.834087 4.110226 5.584313 4.989838 36 H 3.372987 3.008015 5.356513 4.160237 3.856326 37 H 4.555635 4.633056 4.321271 5.524416 5.586672 38 H 3.997782 2.871566 4.912929 5.045596 4.186054 39 H 3.350903 1.082973 6.587416 3.866009 2.145328 40 H 2.151564 3.865454 8.648453 1.082439 3.409980 41 H 3.839325 2.163311 8.902188 3.399898 1.083112 42 H 3.413349 4.629721 7.094179 4.058841 5.142647 43 H 7.573849 8.317933 2.212518 8.919260 9.575612 44 H 5.570116 4.708066 8.038005 6.064683 5.262026 45 H 9.262099 9.535393 2.740501 10.628357 10.875867 46 H 7.299617 6.559343 2.673522 8.563132 7.928526 47 H 11.253013 11.157786 4.654766 12.618741 12.535783 48 H 9.720350 8.765976 4.630933 10.953984 10.099517 21 22 23 24 25 21 C 0.000000 22 C 6.889735 0.000000 23 C 4.790680 8.845141 0.000000 24 C 7.846864 2.538005 9.783836 0.000000 25 C 2.091499 7.716201 5.336120 8.017889 0.000000 26 C 8.969011 3.031028 11.090964 1.400557 9.217280 27 C 7.920814 3.764237 9.722230 1.400301 7.730707 28 C 10.000699 4.411348 12.189419 2.421742 10.037496 29 C 9.068903 4.947136 10.952476 2.422090 8.686362 30 C 10.046705 5.208204 12.128065 2.794284 9.797684 31 C 11.279204 6.619422 13.399645 4.229457 10.878826 32 H 4.832562 4.221098 4.847986 5.693994 5.970472 33 H 3.239265 3.841833 6.110188 4.621125 3.884704 34 H 2.644499 4.521504 5.145819 5.961371 4.136362 35 H 6.342506 4.881120 5.733946 4.918348 6.512490 36 H 6.018119 5.792000 4.336691 6.413040 6.494713 37 H 6.909825 4.657365 5.955541 5.392364 7.551182 38 H 3.703270 5.655235 5.087036 5.589338 3.182914 39 H 4.591486 7.261609 3.369078 7.389650 4.177958 40 H 4.722619 8.517557 2.161410 9.974842 6.028095 41 H 5.579190 9.421058 2.144272 9.811780 5.304240 42 H 1.080334 6.938667 4.872410 8.218415 3.150841 43 H 7.629001 1.079889 9.815474 2.943053 8.520913 44 H 3.135773 8.552779 5.899612 8.607335 1.080425 45 H 9.181265 2.743364 11.344792 2.162298 9.654274 46 H 7.234787 4.026725 8.808229 2.146627 6.926288 47 H 10.898655 5.074113 13.184809 3.404350 10.997687 48 H 9.339244 5.885610 11.093709 3.405026 8.719538 26 27 28 29 30 26 C 0.000000 27 C 2.413598 0.000000 28 C 1.385481 2.788362 0.000000 29 C 2.788761 1.385932 2.426210 0.000000 30 C 2.408170 2.407844 1.399931 1.399320 0.000000 31 C 3.720022 3.720243 2.454040 2.454086 1.435174 32 H 6.804326 6.149013 8.074114 7.527536 8.391136 33 H 5.757496 4.837395 6.833462 6.075663 6.970661 34 H 7.024856 6.370166 8.233008 7.680165 8.522464 35 H 6.214821 4.758455 7.165526 5.939409 7.048121 36 H 7.671751 6.420065 8.740283 7.658925 8.735885 37 H 6.494928 5.649280 7.608376 6.896204 7.784572 38 H 6.946872 5.181924 7.789250 6.258309 7.491196 39 H 8.782558 6.971267 9.663459 8.044008 9.336345 40 H 11.151786 10.209191 12.382596 11.537033 12.560162 41 H 11.193660 9.448760 12.122251 10.523783 11.818809 42 H 9.272451 8.457918 10.386277 9.663624 10.564716 43 H 2.928526 4.300719 4.257442 5.301345 5.283507 44 H 9.810381 8.169766 10.523281 9.006438 10.156776 45 H 1.084255 3.402137 2.131579 3.872857 3.385031 46 H 3.392262 1.083440 3.871749 2.145947 3.393230 47 H 2.146651 3.872314 1.083968 3.408218 2.157705 48 H 3.872826 2.147682 3.408185 1.084072 2.156869 31 32 33 34 35 31 C 0.000000 32 H 9.797783 0.000000 33 H 8.285327 3.310744 0.000000 34 H 9.886990 2.593579 1.778220 0.000000 35 H 8.297269 3.058427 4.285151 4.731932 0.000000 36 H 10.023404 2.492433 4.744262 4.530205 1.775859 37 H 9.103202 2.474250 4.898599 4.857156 1.774380 38 H 8.658452 4.034989 2.572778 3.478948 3.482167 39 H 10.486621 4.309108 4.507736 4.616411 3.521512 40 H 13.919605 4.511958 6.141718 4.678244 6.459418 41 H 12.963913 5.799542 6.570577 6.156422 5.546322 42 H 11.845435 4.756553 3.632557 2.540776 6.741676 43 H 6.623465 5.156291 4.671983 5.295620 5.939247 44 H 11.142796 6.907501 4.774970 5.188043 7.119143 45 H 4.583557 6.829269 6.008712 7.075153 6.649410 46 H 4.597202 5.589268 4.296719 5.837899 3.953232 47 H 2.676026 8.948094 7.746017 9.089443 8.166899 48 H 2.675783 8.059406 6.528895 8.184944 6.182579 36 37 38 39 40 36 H 0.000000 37 H 1.772328 0.000000 38 H 3.981068 4.816125 0.000000 39 H 3.155993 4.694023 2.392210 0.000000 40 H 4.967267 6.177247 6.023231 4.948370 0.000000 41 H 4.522327 6.288824 4.732704 2.493827 4.298110 42 H 6.244074 7.042472 4.520936 5.250137 4.318831 43 H 6.830519 5.623939 6.643649 8.319346 9.357508 44 H 7.182521 8.307184 3.706827 4.552349 6.827248 45 H 7.953753 6.660935 7.497243 9.294479 11.202327 46 H 5.626153 5.091317 4.226635 5.944718 9.442917 47 H 9.709352 8.496097 8.834425 10.724202 13.292023 48 H 7.927617 7.341522 6.315711 8.009266 11.866068 41 42 43 44 45 41 H 0.000000 42 H 6.037031 0.000000 43 H 10.464240 7.610057 0.000000 44 H 5.534563 4.166765 9.360460 0.000000 45 H 11.637695 9.362890 2.292341 10.329085 0.000000 46 H 8.425588 7.840669 4.767951 7.335382 4.295030 47 H 13.175330 11.237718 4.713460 11.493637 2.454496 48 H 10.458994 10.027201 6.317634 8.916757 4.956893 46 47 48 46 H 0.000000 47 H 4.955706 0.000000 48 H 2.477961 4.303316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834179 0.0626918 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8453329257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8032162301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000007 0.000104 -0.000092 Rot= 1.000000 0.000004 -0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3130 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2391 715. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642276 A.U. after 7 cycles NFock= 7 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 0.000009993 -0.000000672 0.000031961 2 9 0.000008786 0.000003361 -0.000009479 3 9 0.000006408 -0.000001201 -0.000000805 4 8 0.000016091 -0.000028475 -0.000009737 5 7 -0.000018704 -0.000036980 -0.000070976 6 7 0.000008239 0.000003543 -0.000045073 7 7 0.000018984 -0.000000066 0.000041120 8 7 -0.000075141 0.000041096 0.000012240 9 7 0.000044507 0.000008633 -0.000008240 10 6 0.000021337 0.000025922 -0.000029243 11 6 -0.000008353 -0.000018468 0.000014808 12 6 0.000014194 -0.000012166 0.000028075 13 6 -0.000000047 -0.000007774 0.000051170 14 6 -0.000001024 0.000004329 0.000007802 15 6 -0.000006689 0.000008581 -0.000020510 16 6 -0.000004096 0.000005369 -0.000016945 17 6 -0.000013369 -0.000006750 -0.000016346 18 6 0.000002287 -0.000012122 0.000002551 19 6 0.000015806 -0.000005095 0.000015977 20 6 0.000015860 0.000013286 -0.000007338 21 6 0.000040529 0.000058649 0.000007115 22 6 -0.000017252 -0.000002749 -0.000006234 23 6 -0.000022919 0.000003873 0.000003244 24 6 -0.000014666 0.000019451 0.000006289 25 6 0.000006153 -0.000036362 0.000036018 26 6 -0.000001134 -0.000027176 0.000024107 27 6 0.000003335 0.000002017 0.000003105 28 6 0.000039607 0.000006967 0.000002757 29 6 -0.000012741 0.000017324 -0.000036955 30 6 0.000010163 -0.000009886 0.000019544 31 6 -0.000070041 -0.000006295 0.000003546 32 1 -0.000003964 0.000012647 -0.000014483 33 1 -0.000004584 -0.000005560 0.000011427 34 1 0.000000141 -0.000009934 0.000005334 35 1 0.000003985 0.000002732 -0.000013755 36 1 0.000006379 0.000002759 0.000000834 37 1 -0.000002055 0.000003409 -0.000000446 38 1 -0.000004461 0.000005407 0.000003735 39 1 -0.000011572 0.000000813 -0.000002271 40 1 -0.000002436 -0.000000844 0.000000581 41 1 -0.000000311 0.000003639 -0.000002528 42 1 0.000007328 -0.000013576 -0.000010200 43 1 -0.000000496 -0.000005495 -0.000001214 44 1 0.000000985 -0.000004670 0.000010558 45 1 0.000001048 -0.000000270 -0.000018561 46 1 0.000003129 0.000003392 -0.000002450 47 1 -0.000005844 -0.000003794 -0.000002944 48 1 -0.000003376 -0.000000819 0.000002835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075141 RMS 0.000019347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064942 RMS 0.000012328 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= -5.14D-07 DEPred=-6.13D-07 R= 8.39D-01 Trust test= 8.39D-01 RLast= 4.37D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00293 0.00381 0.00528 0.00677 0.00746 Eigenvalues --- 0.00932 0.01072 0.01248 0.01489 0.01563 Eigenvalues --- 0.01613 0.01713 0.01770 0.01815 0.02003 Eigenvalues --- 0.02089 0.02105 0.02153 0.02159 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02211 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02277 0.02281 Eigenvalues --- 0.02291 0.02405 0.02442 0.02500 0.02548 Eigenvalues --- 0.02636 0.02651 0.03781 0.04899 0.05010 Eigenvalues --- 0.05417 0.05610 0.05678 0.05711 0.05980 Eigenvalues --- 0.06697 0.07394 0.08324 0.09231 0.12705 Eigenvalues --- 0.14666 0.15882 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16024 0.16046 0.16063 0.16145 0.16962 Eigenvalues --- 0.17475 0.19120 0.19870 0.21978 0.22310 Eigenvalues --- 0.22459 0.22743 0.23213 0.23540 0.24044 Eigenvalues --- 0.24082 0.24445 0.24896 0.24936 0.24998 Eigenvalues --- 0.25016 0.25104 0.25340 0.25869 0.26622 Eigenvalues --- 0.27472 0.28138 0.28494 0.28997 0.29482 Eigenvalues --- 0.30725 0.31633 0.32711 0.34051 0.34494 Eigenvalues --- 0.34525 0.34593 0.34613 0.34961 0.35193 Eigenvalues --- 0.35338 0.35484 0.35490 0.35558 0.35610 Eigenvalues --- 0.35639 0.35700 0.35746 0.35950 0.36042 Eigenvalues --- 0.36696 0.38978 0.40248 0.41955 0.42545 Eigenvalues --- 0.43094 0.43303 0.44602 0.45941 0.46215 Eigenvalues --- 0.46737 0.46964 0.47337 0.47661 0.47706 Eigenvalues --- 0.47915 0.48200 0.48658 0.49547 0.52410 Eigenvalues --- 0.53115 0.53263 0.54903 0.56308 0.60820 Eigenvalues --- 0.61788 0.65496 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.92033539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25079 0.02476 0.12485 -0.20988 -0.13279 RFO-DIIS coefs: -0.07758 0.01932 -0.00003 0.00056 Iteration 1 RMS(Cart)= 0.00152618 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29740 0.00003 -0.00008 0.00007 -0.00001 3.29739 R2 3.24186 -0.00002 0.00015 -0.00013 0.00001 3.24188 R3 2.55524 -0.00001 0.00003 -0.00005 -0.00002 2.55522 R4 2.53447 -0.00001 -0.00007 0.00005 -0.00002 2.53444 R5 2.65851 0.00000 0.00003 -0.00001 0.00002 2.65853 R6 1.83771 0.00000 0.00003 -0.00001 0.00003 1.83773 R7 2.55783 -0.00005 0.00014 -0.00019 -0.00004 2.55779 R8 2.73943 0.00002 -0.00002 0.00005 0.00003 2.73946 R9 2.53306 0.00002 -0.00004 0.00005 0.00001 2.53307 R10 2.45185 0.00002 -0.00005 0.00008 0.00003 2.45188 R11 2.60649 0.00001 -0.00008 0.00005 -0.00003 2.60646 R12 2.49797 0.00001 -0.00001 0.00002 0.00002 2.49799 R13 2.50135 0.00001 -0.00002 0.00001 -0.00001 2.50134 R14 2.56126 0.00001 -0.00009 0.00006 -0.00003 2.56123 R15 2.19207 0.00004 -0.00005 0.00006 0.00001 2.19208 R16 2.94488 -0.00002 0.00016 -0.00018 -0.00002 2.94486 R17 2.92720 0.00002 -0.00001 0.00005 0.00005 2.92724 R18 2.90267 0.00000 -0.00006 0.00010 0.00004 2.90272 R19 2.89537 -0.00001 0.00006 -0.00004 0.00002 2.89539 R20 2.84889 -0.00002 0.00007 -0.00008 -0.00001 2.84889 R21 2.06616 -0.00001 0.00006 -0.00008 -0.00001 2.06614 R22 2.06291 -0.00000 0.00001 -0.00001 -0.00000 2.06291 R23 2.05789 0.00001 0.00001 -0.00002 -0.00000 2.05789 R24 2.63417 -0.00002 0.00002 0.00001 0.00003 2.63419 R25 2.63583 0.00003 -0.00009 0.00008 -0.00001 2.63582 R26 2.06081 0.00001 -0.00005 0.00006 0.00000 2.06081 R27 2.06466 -0.00001 0.00002 -0.00004 -0.00001 2.06465 R28 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R29 2.61516 -0.00001 -0.00004 -0.00000 -0.00004 2.61512 R30 2.62813 -0.00001 0.00004 -0.00002 0.00002 2.62814 R31 2.04652 -0.00001 0.00001 -0.00001 -0.00000 2.04652 R32 2.58430 0.00000 -0.00001 0.00002 0.00001 2.58431 R33 2.78876 -0.00001 0.00003 -0.00002 0.00001 2.78877 R34 2.61906 0.00001 0.00005 0.00000 0.00005 2.61911 R35 2.04551 0.00000 -0.00000 0.00001 0.00001 2.04552 R36 2.61716 0.00001 -0.00005 0.00004 -0.00001 2.61715 R37 2.04679 0.00000 -0.00000 0.00001 0.00001 2.04679 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00001 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00002 -0.00007 0.00008 0.00001 2.64668 R41 2.64619 0.00001 0.00001 0.00003 0.00004 2.64622 R42 2.04171 -0.00001 0.00003 -0.00004 -0.00001 2.04170 R43 2.61818 0.00002 -0.00005 0.00004 -0.00001 2.61817 R44 2.04894 -0.00002 0.00007 -0.00007 -0.00001 2.04894 R45 2.61903 -0.00001 -0.00001 -0.00002 -0.00003 2.61901 R46 2.04741 -0.00000 0.00001 -0.00002 -0.00001 2.04740 R47 2.64549 0.00001 0.00000 0.00003 0.00003 2.64552 R48 2.04840 -0.00001 0.00003 -0.00002 0.00000 2.04841 R49 2.64433 0.00002 -0.00004 0.00006 0.00002 2.64435 R50 2.04860 -0.00000 0.00003 -0.00002 0.00001 2.04861 R51 2.71209 -0.00002 0.00005 -0.00008 -0.00003 2.71206 A1 1.56210 -0.00001 0.00006 -0.00007 -0.00001 1.56210 A2 1.87496 -0.00001 0.00009 -0.00021 -0.00012 1.87484 A3 2.09743 0.00002 0.00015 -0.00000 0.00015 2.09758 A4 1.91108 -0.00001 -0.00006 0.00005 -0.00002 1.91107 A5 2.26759 -0.00001 -0.00001 0.00001 -0.00001 2.26758 A6 1.95232 -0.00003 0.00012 -0.00017 -0.00004 1.95227 A7 1.79227 -0.00001 0.00027 -0.00030 -0.00002 1.79224 A8 1.79145 -0.00006 0.00045 -0.00053 -0.00007 1.79137 A9 1.87552 -0.00001 0.00021 -0.00021 -0.00000 1.87552 A10 1.90147 0.00003 -0.00001 0.00014 0.00012 1.90160 A11 1.92919 0.00001 0.00007 0.00006 0.00013 1.92932 A12 1.92518 -0.00002 0.00015 -0.00026 -0.00010 1.92508 A13 1.91103 0.00000 -0.00018 0.00007 -0.00012 1.91091 A14 1.92099 -0.00001 -0.00023 0.00019 -0.00003 1.92095 A15 1.94507 0.00002 -0.00008 0.00011 0.00003 1.94509 A16 1.96082 -0.00001 0.00016 -0.00019 -0.00002 1.96080 A17 1.85615 -0.00001 0.00001 -0.00009 -0.00008 1.85607 A18 1.92604 -0.00000 0.00007 -0.00004 0.00004 1.92607 A19 1.89788 -0.00000 -0.00003 0.00006 0.00004 1.89791 A20 1.87418 0.00001 -0.00016 0.00015 -0.00000 1.87417 A21 1.93196 0.00003 0.00005 0.00004 0.00009 1.93205 A22 1.89669 -0.00000 0.00014 -0.00003 0.00011 1.89680 A23 1.87799 -0.00001 -0.00016 0.00004 -0.00012 1.87788 A24 1.90054 -0.00000 -0.00003 0.00006 0.00003 1.90058 A25 1.94881 -0.00001 -0.00008 -0.00001 -0.00009 1.94872 A26 1.90704 0.00000 0.00009 -0.00012 -0.00003 1.90702 A27 2.14453 -0.00003 -0.00023 0.00013 -0.00011 2.14442 A28 2.10714 0.00003 0.00015 -0.00005 0.00010 2.10724 A29 2.03150 -0.00001 0.00009 -0.00008 0.00001 2.03151 A30 1.92589 0.00001 -0.00020 0.00020 -0.00000 1.92589 A31 1.92861 -0.00000 0.00002 -0.00003 -0.00002 1.92859 A32 1.91848 -0.00001 0.00007 -0.00009 -0.00002 1.91845 A33 1.90014 -0.00000 0.00005 -0.00004 0.00001 1.90015 A34 1.89794 0.00000 0.00003 -0.00001 0.00003 1.89796 A35 1.89212 0.00000 0.00004 -0.00003 0.00000 1.89213 A36 1.98572 0.00002 -0.00009 0.00012 0.00003 1.98575 A37 2.11339 -0.00002 0.00012 -0.00012 -0.00000 2.11339 A38 2.18403 0.00000 -0.00003 0.00000 -0.00003 2.18400 A39 2.08225 -0.00002 -0.00004 0.00001 -0.00003 2.08223 A40 2.04241 0.00001 0.00012 -0.00008 0.00004 2.04244 A41 2.15851 0.00001 -0.00008 0.00007 -0.00001 2.15850 A42 2.13256 0.00000 -0.00004 0.00004 0.00000 2.13256 A43 2.06031 0.00001 -0.00007 0.00008 0.00001 2.06032 A44 2.09029 -0.00001 0.00011 -0.00012 -0.00001 2.09028 A45 2.00367 0.00001 0.00000 0.00004 0.00004 2.00371 A46 2.07389 -0.00000 0.00003 0.00001 0.00004 2.07393 A47 2.20555 -0.00001 -0.00003 -0.00006 -0.00009 2.20546 A48 2.04651 -0.00000 0.00004 -0.00003 0.00001 2.04652 A49 2.11162 0.00000 0.00003 -0.00000 0.00003 2.11165 A50 2.12506 -0.00000 -0.00007 0.00003 -0.00004 2.12502 A51 2.06624 -0.00000 0.00001 -0.00002 -0.00001 2.06623 A52 2.11999 -0.00000 0.00004 -0.00003 0.00001 2.12000 A53 2.09696 0.00000 -0.00005 0.00005 0.00000 2.09696 A54 1.92740 0.00004 -0.00022 0.00028 0.00006 1.92746 A55 2.14163 -0.00003 0.00019 -0.00021 -0.00002 2.14160 A56 2.21413 -0.00001 0.00003 -0.00006 -0.00003 2.21410 A57 1.92094 0.00001 -0.00010 0.00008 -0.00002 1.92092 A58 2.11063 -0.00001 0.00019 -0.00012 0.00007 2.11070 A59 2.25152 -0.00000 -0.00009 0.00004 -0.00005 2.25147 A60 2.06820 0.00000 -0.00003 0.00002 -0.00002 2.06819 A61 2.08393 -0.00000 0.00005 -0.00003 0.00002 2.08394 A62 2.13106 -0.00000 -0.00002 0.00002 -0.00000 2.13105 A63 2.12092 0.00000 -0.00004 -0.00001 -0.00005 2.12087 A64 2.08490 -0.00001 -0.00000 -0.00000 -0.00000 2.08490 A65 2.07736 0.00001 0.00004 0.00001 0.00005 2.07741 A66 2.00244 0.00004 -0.00044 0.00050 0.00006 2.00250 A67 2.12375 -0.00002 0.00020 -0.00026 -0.00006 2.12369 A68 2.15698 -0.00002 0.00024 -0.00024 -0.00000 2.15698 A69 2.10732 -0.00001 -0.00002 -0.00001 -0.00003 2.10729 A70 2.10194 0.00000 -0.00008 0.00005 -0.00002 2.10192 A71 2.07386 0.00000 0.00009 -0.00004 0.00005 2.07391 A72 2.10758 0.00001 -0.00008 0.00006 -0.00003 2.10755 A73 2.07780 0.00000 -0.00007 0.00007 0.00000 2.07780 A74 2.09781 -0.00001 0.00015 -0.00013 0.00002 2.09783 A75 2.08855 -0.00001 0.00006 -0.00009 -0.00002 2.08853 A76 2.09892 0.00000 0.00005 -0.00004 0.00002 2.09893 A77 2.09569 0.00001 -0.00011 0.00012 0.00001 2.09570 A78 2.08829 -0.00001 0.00010 -0.00012 -0.00003 2.08826 A79 2.09981 0.00000 0.00000 0.00000 0.00001 2.09982 A80 2.09509 0.00001 -0.00010 0.00012 0.00002 2.09511 A81 2.09724 0.00002 -0.00010 0.00015 0.00005 2.09729 A82 2.09257 -0.00001 0.00003 -0.00006 -0.00003 2.09253 A83 2.09338 -0.00001 0.00007 -0.00008 -0.00002 2.09336 A84 3.14196 -0.00003 0.00017 -0.00051 -0.00034 3.14162 A85 3.14098 0.00000 -0.00002 0.00017 0.00015 3.14112 D1 0.00694 -0.00000 0.00001 -0.00017 -0.00016 0.00678 D2 3.13889 -0.00000 -0.00002 -0.00011 -0.00013 3.13876 D3 -0.00531 0.00000 0.00018 -0.00003 0.00015 -0.00516 D4 3.12294 0.00000 -0.00007 0.00002 -0.00005 3.12289 D5 -2.84312 0.00001 -0.00129 0.00031 -0.00098 -2.84409 D6 -0.75727 -0.00001 -0.00099 -0.00004 -0.00103 -0.75830 D7 1.35561 0.00000 -0.00124 0.00033 -0.00091 1.35470 D8 3.03641 -0.00000 0.00054 -0.00001 0.00053 3.03695 D9 0.01014 -0.00001 -0.00008 -0.00042 -0.00050 0.00965 D10 -1.02805 -0.00001 0.00087 -0.00047 0.00040 -1.02765 D11 1.05830 -0.00000 0.00095 -0.00038 0.00057 1.05887 D12 3.12133 -0.00001 0.00104 -0.00051 0.00053 3.12186 D13 1.97163 0.00000 0.00163 0.00005 0.00167 1.97330 D14 -2.22520 0.00001 0.00171 0.00013 0.00184 -2.22337 D15 -0.16218 0.00001 0.00180 0.00000 0.00180 -0.16037 D16 -0.01639 0.00002 0.00010 0.00049 0.00059 -0.01580 D17 3.13240 0.00000 -0.00003 0.00013 0.00010 3.13249 D18 -3.02790 0.00000 -0.00061 0.00002 -0.00058 -3.02849 D19 0.12088 -0.00002 -0.00074 -0.00034 -0.00108 0.11980 D20 -0.00646 0.00000 -0.00020 0.00032 0.00012 -0.00634 D21 -3.13795 0.00000 -0.00016 0.00026 0.00009 -3.13786 D22 0.00224 0.00000 0.00035 -0.00035 0.00000 0.00224 D23 -3.12683 0.00000 0.00021 -0.00009 0.00012 -3.12672 D24 -0.00090 0.00001 0.00003 0.00023 0.00026 -0.00064 D25 3.13538 0.00001 0.00005 0.00019 0.00023 3.13561 D26 0.01465 -0.00001 -0.00007 -0.00033 -0.00040 0.01425 D27 -3.13451 0.00000 0.00007 0.00005 0.00012 -3.13439 D28 -0.00851 0.00000 0.00003 0.00006 0.00008 -0.00842 D29 3.13852 0.00000 0.00001 0.00010 0.00011 3.13862 D30 -0.92244 0.00001 0.00037 0.00006 0.00043 -0.92201 D31 1.24939 0.00001 0.00053 -0.00005 0.00049 1.24987 D32 -2.98814 0.00000 0.00044 -0.00002 0.00042 -2.98772 D33 -2.99308 -0.00001 0.00018 0.00017 0.00034 -2.99274 D34 -0.82126 -0.00001 0.00034 0.00006 0.00039 -0.82086 D35 1.22440 -0.00001 0.00024 0.00008 0.00033 1.22473 D36 1.17358 0.00001 0.00048 0.00005 0.00053 1.17411 D37 -2.93778 0.00001 0.00064 -0.00006 0.00058 -2.93719 D38 -0.89212 0.00001 0.00055 -0.00003 0.00052 -0.89160 D39 1.22963 0.00001 0.00006 0.00021 0.00027 1.22990 D40 -0.85441 0.00000 -0.00012 0.00018 0.00006 -0.85435 D41 -2.96171 0.00001 -0.00015 0.00028 0.00013 -2.96158 D42 -2.99884 0.00001 0.00040 -0.00012 0.00028 -2.99856 D43 1.20031 -0.00000 0.00022 -0.00015 0.00007 1.20038 D44 -0.90699 0.00001 0.00018 -0.00004 0.00014 -0.90685 D45 -0.88826 -0.00001 0.00013 -0.00008 0.00005 -0.88822 D46 -2.97230 -0.00002 -0.00005 -0.00011 -0.00016 -2.97246 D47 1.20359 -0.00001 -0.00009 -0.00000 -0.00010 1.20349 D48 -3.07270 -0.00001 0.00046 -0.00020 0.00026 -3.07243 D49 0.06201 -0.00001 0.00038 -0.00006 0.00032 0.06234 D50 1.14761 -0.00001 0.00028 -0.00002 0.00025 1.14786 D51 -2.00087 -0.00000 0.00020 0.00012 0.00031 -2.00056 D52 -0.97144 0.00003 0.00035 0.00013 0.00048 -0.97096 D53 2.16327 0.00003 0.00027 0.00027 0.00054 2.16381 D54 1.11851 -0.00000 0.00048 -0.00019 0.00029 1.11881 D55 -0.98388 -0.00000 0.00054 -0.00025 0.00029 -0.98359 D56 -3.07153 -0.00000 0.00044 -0.00013 0.00031 -3.07122 D57 -1.07274 0.00000 0.00027 0.00001 0.00028 -1.07246 D58 3.10805 0.00000 0.00033 -0.00005 0.00027 3.10832 D59 1.02040 0.00001 0.00023 0.00007 0.00030 1.02070 D60 -3.12417 -0.00000 0.00043 -0.00019 0.00024 -3.12393 D61 1.05662 -0.00000 0.00049 -0.00025 0.00024 1.05685 D62 -1.03103 -0.00000 0.00039 -0.00013 0.00026 -1.03077 D63 1.92876 -0.00001 0.00024 0.00008 0.00031 1.92908 D64 -1.22362 -0.00001 0.00020 0.00015 0.00034 -1.22328 D65 -2.17211 0.00000 0.00031 0.00005 0.00036 -2.17175 D66 0.95869 0.00000 0.00027 0.00012 0.00039 0.95907 D67 -0.10612 0.00001 0.00023 0.00019 0.00042 -0.10570 D68 3.02468 0.00001 0.00019 0.00026 0.00045 3.02513 D69 -0.00479 0.00000 -0.00017 0.00008 -0.00008 -0.00487 D70 3.13054 0.00000 -0.00008 0.00007 -0.00001 3.13053 D71 -3.13978 0.00000 -0.00009 -0.00005 -0.00014 -3.13992 D72 -0.00445 0.00000 -0.00001 -0.00006 -0.00007 -0.00452 D73 -3.13246 -0.00000 -0.00000 0.00002 0.00002 -3.13244 D74 0.01658 0.00000 0.00008 -0.00007 0.00002 0.01660 D75 0.00268 0.00000 -0.00008 0.00015 0.00007 0.00275 D76 -3.13146 0.00000 0.00001 0.00006 0.00007 -3.13139 D77 3.13831 -0.00000 0.00013 -0.00005 0.00008 3.13839 D78 -0.00175 -0.00000 0.00009 -0.00003 0.00006 -0.00169 D79 0.00285 -0.00000 0.00005 -0.00004 0.00001 0.00286 D80 -3.13721 -0.00000 0.00001 -0.00002 -0.00001 -3.13722 D81 0.00051 -0.00000 0.00012 -0.00014 -0.00002 0.00049 D82 -3.14079 0.00000 -0.00003 0.00003 -0.00000 -3.14080 D83 3.13453 -0.00000 0.00003 -0.00005 -0.00002 3.13450 D84 -0.00678 0.00000 -0.00012 0.00012 -0.00000 -0.00678 D85 0.00299 -0.00000 -0.00033 0.00022 -0.00012 0.00287 D86 -3.12387 0.00000 -0.00006 0.00016 0.00009 -3.12378 D87 3.13096 -0.00000 -0.00018 -0.00006 -0.00024 3.13072 D88 0.00410 -0.00000 0.00009 -0.00012 -0.00003 0.00407 D89 -2.93302 0.00001 0.00116 0.00052 0.00168 -2.93134 D90 0.21037 0.00001 0.00146 0.00017 0.00163 0.21200 D91 0.22268 0.00001 0.00100 0.00081 0.00181 0.22450 D92 -2.91710 0.00001 0.00130 0.00046 0.00176 -2.91535 D93 -3.14114 -0.00000 0.00013 -0.00016 -0.00004 -3.14118 D94 0.00066 0.00000 -0.00001 0.00006 0.00005 0.00071 D95 -0.00109 -0.00000 0.00017 -0.00018 -0.00002 -0.00111 D96 3.14071 0.00000 0.00003 0.00004 0.00007 3.14078 D97 3.13954 0.00000 -0.00021 0.00025 0.00005 3.13958 D98 -0.00227 0.00000 -0.00007 0.00003 -0.00004 -0.00231 D99 -0.00234 0.00000 -0.00007 0.00009 0.00003 -0.00232 D100 3.13904 -0.00000 0.00007 -0.00013 -0.00006 3.13898 D101 -3.13082 -0.00000 0.00031 -0.00024 0.00007 -3.13074 D102 0.02352 -0.00000 0.00035 -0.00020 0.00015 0.02367 D103 0.00898 0.00000 0.00001 0.00011 0.00012 0.00911 D104 -3.11987 0.00000 0.00005 0.00015 0.00020 -3.11967 D105 3.13292 0.00000 -0.00031 0.00026 -0.00005 3.13287 D106 -0.00606 0.00000 -0.00031 0.00027 -0.00004 -0.00611 D107 -0.00691 -0.00000 -0.00002 -0.00008 -0.00010 -0.00701 D108 3.13729 -0.00000 -0.00002 -0.00007 -0.00009 3.13719 D109 -0.00503 -0.00000 0.00003 -0.00009 -0.00006 -0.00509 D110 -3.14019 0.00000 -0.00003 0.00003 0.00000 -3.14019 D111 3.12402 -0.00000 -0.00001 -0.00012 -0.00013 3.12389 D112 -0.01114 -0.00000 -0.00006 -0.00001 -0.00007 -0.01121 D113 0.00093 0.00000 -0.00001 0.00003 0.00002 0.00095 D114 -3.13858 -0.00000 0.00008 -0.00005 0.00003 -3.13855 D115 3.13989 0.00000 -0.00001 0.00002 0.00001 3.13990 D116 0.00037 -0.00000 0.00008 -0.00006 0.00002 0.00039 D117 -0.00109 0.00000 -0.00006 0.00003 -0.00003 -0.00112 D118 -3.13995 0.00000 -0.00013 0.00011 -0.00002 -3.13997 D119 3.13408 -0.00000 -0.00001 -0.00008 -0.00009 3.13400 D120 -0.00478 -0.00000 -0.00008 -0.00000 -0.00008 -0.00486 D121 0.00313 0.00000 0.00005 -0.00000 0.00005 0.00318 D122 -3.14120 -0.00000 0.00012 -0.00008 0.00004 -3.14116 D123 -3.14054 0.00000 -0.00004 0.00008 0.00004 -3.14050 D124 -0.00168 0.00000 0.00003 -0.00000 0.00003 -0.00165 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.008077 0.000006 NO RMS Displacement 0.001526 0.000004 NO Predicted change in Energy=-1.764077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.700103 2.595970 2 9 0 -3.549451 -1.004073 1.765205 3 9 0 -6.991587 -0.956343 -1.400274 4 8 0 -0.814612 0.238460 -1.264344 5 7 0 -2.120750 2.019086 0.702461 6 7 0 1.556258 -1.052222 0.249593 7 7 0 -1.850250 2.726483 -0.419344 8 7 0 -3.661208 3.571119 0.624992 9 7 0 8.634603 0.986914 -1.671811 10 6 0 -1.514341 -0.221694 -0.133939 11 6 0 -0.878349 -1.580147 0.288648 12 6 0 -1.368526 0.817489 1.005504 13 6 0 -2.998729 -0.432707 -0.467887 14 6 0 -0.818555 -2.560574 -0.887255 15 6 0 0.489892 -1.407624 0.897668 16 6 0 -3.942875 -0.808057 0.486478 17 6 0 -3.470885 -0.244832 -1.766841 18 6 0 2.659553 -0.983778 1.074494 19 6 0 -5.285869 -0.990389 0.206852 20 6 0 -4.809991 -0.417064 -2.100499 21 6 0 -3.205933 2.528762 1.301955 22 6 0 2.418063 -1.299644 2.382974 23 6 0 -5.695120 -0.786919 -1.101598 24 6 0 3.954799 -0.574207 0.497924 25 6 0 -2.801211 3.644652 -0.419977 26 6 0 5.152212 -0.721430 1.209336 27 6 0 3.992339 -0.023285 -0.788923 28 6 0 6.357817 -0.319636 0.657414 29 6 0 5.192578 0.380013 -1.352436 30 6 0 6.380947 0.234216 -0.628108 31 6 0 7.627288 0.650243 -1.205373 32 1 0 -1.529547 -1.997620 1.061361 33 1 0 -0.314559 1.081882 1.110087 34 1 0 -1.737186 0.428666 1.953556 35 1 0 -0.160086 -2.177198 -1.667454 36 1 0 -1.814744 -2.713295 -1.309131 37 1 0 -0.435865 -3.525909 -0.547898 38 1 0 -1.013694 1.185059 -1.364585 39 1 0 -2.758278 0.037778 -2.531792 40 1 0 -5.982686 -1.278699 0.983388 41 1 0 -5.163898 -0.268749 -3.113363 42 1 0 -3.615479 2.119254 2.213923 43 1 0 3.102893 -1.306827 3.217909 44 1 0 -2.868879 4.390886 -1.198349 45 1 0 5.152057 -1.163913 2.199190 46 1 0 3.066768 0.086960 -1.341191 47 1 0 7.280121 -0.438393 1.214408 48 1 0 5.212966 0.808224 -2.348148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447123 0.000000 3 F 8.755902 4.676626 0.000000 4 O 4.598995 4.266310 6.292936 0.000000 5 N 5.073178 3.508575 6.082739 2.957186 0.000000 6 N 2.559993 5.326130 8.706141 3.094979 4.812319 7 N 5.959775 4.645060 6.399904 2.824328 1.353525 8 N 7.158863 4.716455 5.974197 4.772768 2.188108 9 N 9.348099 12.815158 15.748898 9.487565 11.062557 10 C 3.850590 2.891459 5.669526 1.406833 2.467467 11 C 2.834444 3.105941 6.372853 2.392317 3.830050 12 C 3.662478 2.941371 6.368128 2.407136 1.449660 13 C 5.014829 2.369905 4.133576 2.419747 2.855145 14 C 3.921279 4.112911 6.398677 2.824324 5.019582 15 C 1.744901 4.151117 7.839434 3.014237 4.312297 16 C 5.234162 1.352163 3.588379 3.734515 3.370389 17 C 6.251613 3.613581 3.610534 2.746245 3.611876 18 C 2.534307 6.247338 9.963419 4.362781 5.657464 19 C 6.542741 2.333194 2.343818 4.864835 4.395514 20 C 7.400523 4.108187 2.353826 4.134237 4.585131 21 C 5.942629 3.579598 5.811985 4.189247 1.340442 22 C 1.715528 6.006682 10.147528 5.110664 5.868468 23 C 7.498051 3.587423 1.341170 4.989714 4.889214 24 C 3.981620 7.622635 11.116319 5.149107 6.609033 25 C 7.097190 5.190907 6.299951 4.032577 2.089344 26 C 4.705381 8.723979 12.423248 6.530197 7.788667 27 C 4.969314 8.022725 11.040424 4.837491 6.615540 28 C 6.079402 9.992478 13.522058 7.446366 8.795326 29 C 6.287510 9.383947 12.257325 6.009504 7.771354 30 C 6.759515 10.289515 13.447614 7.223634 8.788347 31 C 8.190529 11.682491 14.708181 8.452143 10.026855 32 H 2.775246 2.358505 6.080936 3.304556 4.075814 33 H 3.333119 3.904474 7.418825 2.568917 2.075292 34 H 3.346372 2.317870 6.385542 3.352940 2.059562 35 H 4.388345 4.964591 6.944874 2.535016 5.202836 36 H 4.787916 3.922014 5.467622 3.116910 5.151270 37 H 3.828335 4.626503 7.092722 3.850613 5.928677 38 H 5.212377 4.584533 6.349966 0.972487 2.488746 39 H 6.458923 4.491725 4.493274 2.329063 3.846091 40 H 6.949112 2.570464 2.608378 5.836356 5.086143 41 H 8.353460 5.191104 2.597673 4.753148 5.390311 42 H 5.823199 3.156086 5.824072 4.845676 2.128089 43 H 2.452314 6.815842 11.106259 6.150232 6.683983 44 H 8.043121 6.192851 6.755024 4.633250 3.130209 45 H 4.438878 8.713791 12.667569 7.040161 8.078701 46 H 4.898927 7.390156 10.112491 3.885096 5.900846 47 H 6.779815 10.858316 14.518488 8.492765 9.730246 48 H 7.108658 9.848048 12.367832 6.150688 8.034663 6 7 8 9 10 6 N 0.000000 7 N 5.131314 0.000000 8 N 6.981272 2.254687 0.000000 9 N 7.612676 10.701725 12.772642 0.000000 10 C 3.203975 2.980946 4.423849 10.335708 0.000000 11 C 2.491494 4.471343 5.864552 10.046366 1.558352 12 C 3.552686 2.430332 3.603284 10.356607 1.549030 13 C 4.652578 3.361822 4.202842 11.781306 1.536052 14 C 3.034351 5.407061 6.925693 10.127309 2.553814 15 C 1.297477 4.929668 6.487978 8.869743 2.547076 16 C 5.509645 4.206253 4.390410 12.886935 2.574202 17 C 5.476318 3.642928 4.507613 12.168364 2.548523 18 C 1.379277 6.027928 7.803919 6.864914 4.411630 19 C 6.842539 5.100072 4.860218 14.185155 3.864123 20 C 6.815826 4.633383 4.965239 13.524498 3.842764 21 C 6.050568 2.199965 1.323655 12.305238 3.533877 22 C 2.314139 6.502398 7.985760 7.766273 4.791725 23 C 7.380961 5.252856 5.109834 14.450349 4.328366 24 C 2.458285 6.740515 8.671992 5.389380 5.516794 25 C 6.441777 1.321878 1.355345 11.807138 4.084909 26 C 3.736497 7.973404 9.820580 4.831821 6.818875 27 C 2.841077 6.467894 8.572962 4.832247 5.549045 28 C 4.874215 8.821033 10.748018 3.509433 7.912440 29 C 4.223816 7.481846 9.616803 3.509681 6.843213 30 C 5.069804 8.602766 10.655986 2.595156 7.923865 31 C 6.470913 9.734081 11.803045 1.159998 9.245411 32 H 3.327903 4.961098 5.978733 10.940184 2.140768 33 H 2.965604 2.720702 4.199009 9.372058 2.164807 34 H 3.992905 3.305058 3.916880 11.001315 2.197786 35 H 2.808287 5.334840 7.110296 9.346560 2.830136 36 H 4.068469 5.512184 6.829650 11.091074 2.771172 37 H 3.274702 6.411663 7.883293 10.193240 3.500330 38 H 3.770365 1.992309 4.081792 9.655221 1.934965 39 H 5.247802 3.537808 4.823387 11.464648 2.713743 40 H 7.577956 5.923358 5.388733 15.028247 4.725651 41 H 7.555382 5.216265 5.565785 13.930305 4.711523 42 H 6.376810 3.227825 2.152836 12.901380 3.925210 43 H 3.356755 7.350567 8.733306 7.731133 5.807862 44 H 7.162806 2.101116 2.150436 12.005885 4.923782 45 H 4.091843 8.427586 10.127797 5.633722 7.125457 46 H 2.471836 5.656320 7.827573 5.649780 4.747556 47 H 5.836974 9.800473 11.667745 3.492332 8.899864 48 H 4.856031 7.568951 9.758284 3.492415 7.156824 11 12 13 14 15 11 C 0.000000 12 C 2.550062 0.000000 13 C 2.526851 2.528128 0.000000 14 C 1.532175 3.911050 3.075199 0.000000 15 C 1.507566 2.901116 3.871135 2.495452 0.000000 16 C 3.166477 3.088536 1.393955 3.836644 4.491991 17 C 3.567820 3.637903 1.394816 3.629213 4.913192 18 C 3.672869 4.413020 5.890567 4.293248 2.217733 19 C 4.447553 4.387691 2.448936 4.859984 5.831872 20 C 4.745375 4.797400 2.438511 4.690220 6.169196 21 C 4.829863 2.528321 3.456237 6.032708 5.414583 22 C 3.915510 4.551696 6.182283 4.770748 2.436316 23 C 5.075753 5.072811 2.792415 5.193523 6.529680 24 C 4.941158 5.525600 7.021707 5.352503 3.586078 25 C 5.612314 3.475260 4.082421 6.531011 6.171956 26 C 6.160579 6.702972 8.326721 6.590008 4.722840 27 C 5.225762 5.715395 7.010401 5.439872 4.126514 28 C 7.354385 7.817327 9.424651 7.675162 5.972770 29 C 6.587226 6.985654 8.278917 6.707993 5.511249 30 C 7.538550 7.941236 9.404722 7.727279 6.303028 31 C 8.919227 9.265021 10.706489 9.041173 7.720104 32 H 1.093357 2.820264 2.635536 2.149310 2.110220 33 H 2.842362 1.091645 3.462478 4.184600 2.624863 34 H 2.746789 1.088989 2.863012 4.224884 3.073555 35 H 2.167650 4.192038 3.541201 1.090536 2.755824 36 H 2.171118 4.245360 2.703812 1.092563 3.447620 37 H 2.163698 4.706168 4.017782 1.092468 2.726503 38 H 3.224572 2.424528 2.713227 3.780964 3.755072 39 H 3.755888 3.879668 2.130465 3.635720 4.939736 40 H 5.160211 5.068033 3.424309 5.640102 6.474429 41 H 5.626666 5.705245 3.422482 5.393517 7.025009 42 H 4.988400 2.864204 3.752997 6.272231 5.570051 43 H 4.950310 5.422273 7.181850 5.813950 3.495919 44 H 6.467349 4.458385 4.880316 7.254199 7.021207 45 H 6.339498 6.918732 8.607165 6.864766 4.846559 46 H 4.582529 5.070748 6.150039 4.723477 3.726468 47 H 8.289830 8.741853 10.415610 8.631871 6.866363 48 H 7.054157 7.386685 8.515118 7.061321 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370115 0.000000 18 C 6.630889 6.797169 0.000000 19 C 1.383860 2.783071 7.992657 0.000000 20 C 2.756305 1.390754 8.136082 2.424670 0.000000 21 C 3.513181 4.144941 6.840585 4.231998 4.777822 22 C 6.655816 7.281024 1.367555 8.011349 8.551330 23 C 2.364909 2.384036 8.635664 1.385975 1.384937 24 C 7.901144 7.770356 1.475752 9.254614 9.143197 25 C 4.685261 4.170203 7.312711 5.296229 4.832896 26 C 9.124178 9.134691 2.510051 10.489558 10.502053 27 C 8.075279 7.530280 2.484188 9.381471 8.908216 28 C 10.313682 10.123537 3.780502 11.671689 11.503717 29 C 9.394127 8.695847 3.763792 10.682098 10.062123 30 C 10.435992 9.928988 4.269794 11.760587 11.306157 31 C 11.783788 11.148356 5.704928 13.093344 12.515043 32 H 2.751309 3.852245 4.310059 3.981790 4.822533 33 H 4.138289 4.472056 3.621265 5.461141 5.723950 34 H 2.923502 4.159408 4.700964 4.202123 5.156816 35 H 4.563273 3.834749 4.110097 5.585265 4.990713 36 H 3.373883 3.007593 5.356513 4.161168 3.856222 37 H 4.555851 4.632778 4.321597 5.524586 5.586454 38 H 3.997380 2.871269 4.913828 5.045142 4.185718 39 H 3.350920 1.082972 6.588002 3.866007 2.145326 40 H 2.151569 3.865460 8.647749 1.082444 3.409983 41 H 3.839350 2.163327 8.902573 3.399922 1.083117 42 H 3.414733 4.632094 7.092470 4.060593 5.145289 43 H 7.573133 8.318061 2.212496 8.918404 9.575535 44 H 5.569660 4.709085 8.038432 6.064202 5.262905 45 H 9.261631 9.535683 2.740432 10.627785 10.876006 46 H 7.299077 6.559892 2.673544 8.562924 7.929308 47 H 11.252652 11.158381 4.654747 12.618398 12.536342 48 H 9.719923 8.766762 4.630947 10.953929 10.100611 21 22 23 24 25 21 C 0.000000 22 C 6.888732 0.000000 23 C 4.792375 8.844708 0.000000 24 C 7.845443 2.537958 9.783898 0.000000 25 C 2.091425 7.716438 5.336491 8.017792 0.000000 26 C 8.968328 3.031060 11.090956 1.400563 9.218149 27 C 7.918323 3.764089 9.722539 1.400322 7.729308 28 C 9.999706 4.411307 12.189576 2.421722 10.038135 29 C 9.066307 4.946965 10.952928 2.422079 8.684931 30 C 10.044818 5.208051 12.128409 2.794224 9.797266 31 C 11.277154 6.619238 13.400103 4.229382 10.878277 32 H 4.832835 4.221073 4.847287 5.693999 5.970488 33 H 3.238877 3.841762 6.110189 4.620043 3.884884 34 H 2.644278 4.520791 5.145566 5.960144 4.136227 35 H 6.343551 4.880873 5.734952 4.918407 6.513499 36 H 6.019331 5.791951 4.337202 6.413172 6.495168 37 H 6.910447 4.657378 5.955537 5.392978 7.551700 38 H 3.704307 5.656404 5.086611 5.590160 3.183881 39 H 4.593802 7.262102 3.369069 7.390474 4.179850 40 H 4.723198 8.516564 2.161413 9.974246 6.027486 41 H 5.581642 9.421178 2.144271 9.812509 5.305782 42 H 1.080328 6.936935 4.874774 8.216355 3.150761 43 H 7.627838 1.079889 9.814962 2.942922 8.521139 44 H 3.135703 8.553348 5.899717 8.607675 1.080420 45 H 9.181334 2.743524 11.344540 2.162287 9.655921 46 H 7.231556 4.026524 8.808619 2.146645 6.923799 47 H 10.898120 5.074141 13.184925 3.404345 10.998897 48 H 9.336026 5.885415 11.094355 3.405030 8.717236 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385475 2.788405 0.000000 29 C 2.788813 1.385918 2.426270 0.000000 30 C 2.408163 2.407824 1.399948 1.399331 0.000000 31 C 3.719988 3.720205 2.454017 2.454070 1.435158 32 H 6.804150 6.149210 8.073990 7.527717 8.391145 33 H 5.757375 4.834977 6.832991 6.073319 6.969193 34 H 7.024271 6.368117 8.232194 7.678124 8.520968 35 H 6.214152 4.759600 7.165097 5.940503 7.048424 36 H 7.671289 6.420980 8.740003 7.659830 8.736187 37 H 6.494580 5.651146 7.608355 6.898034 7.785493 38 H 6.948249 5.181877 7.790492 6.258280 7.491810 39 H 8.783409 6.972241 9.664469 8.045130 9.337453 40 H 11.151123 10.208735 12.382006 11.536634 12.559667 41 H 11.194318 9.449865 12.123170 10.525130 11.820021 42 H 9.270980 8.454966 10.384485 9.660525 10.562151 43 H 2.928611 4.300383 4.257371 5.300968 5.283209 44 H 9.811759 8.168772 10.524485 9.005439 10.156887 45 H 1.084252 3.402175 2.131603 3.872905 3.385048 46 H 3.392308 1.083436 3.871788 2.145944 3.393221 47 H 2.146657 3.872359 1.083970 3.408271 2.157727 48 H 3.872883 2.147678 3.408248 1.084077 2.156896 31 32 33 34 35 31 C 0.000000 32 H 9.797800 0.000000 33 H 8.283755 3.310877 0.000000 34 H 9.885409 2.593451 1.778202 0.000000 35 H 8.297658 3.058448 4.284880 4.731753 0.000000 36 H 10.023777 2.492541 4.744106 4.530238 1.775862 37 H 9.104227 2.474171 4.898507 4.856889 1.774396 38 H 8.658980 4.034943 2.573604 3.479315 3.482118 39 H 10.487825 4.308524 4.508347 4.616684 3.521903 40 H 13.919155 4.511471 6.141340 4.677669 6.460412 41 H 12.965315 5.798778 6.570983 6.156494 5.547158 42 H 11.842693 4.756907 3.631896 2.540445 6.742724 43 H 6.623118 5.156297 4.672026 5.294988 5.938969 44 H 11.142799 6.907468 4.775241 5.187911 7.120207 45 H 4.583555 6.828877 6.009462 7.075190 6.648049 46 H 4.597181 5.589620 4.293251 5.835247 3.955433 47 H 2.676004 8.947898 7.746050 9.089003 8.166104 48 H 2.675788 8.059715 6.525934 8.182502 6.184317 36 37 38 39 40 36 H 0.000000 37 H 1.772321 0.000000 38 H 3.980191 4.816023 0.000000 39 H 3.154927 4.693538 2.392111 0.000000 40 H 4.968445 6.177541 6.022786 4.948374 0.000000 41 H 4.521935 6.288481 4.732438 2.493831 4.298114 42 H 6.245645 7.043115 4.521916 5.252537 4.320182 43 H 6.830476 5.623917 6.644926 8.319877 9.356368 44 H 7.182817 8.307724 3.707651 4.554103 6.826416 45 H 7.952686 6.659609 7.498977 9.295141 11.201511 46 H 5.627754 5.094170 4.225700 5.945680 9.442526 47 H 9.708759 8.495582 8.835960 10.725214 13.291408 48 H 7.929020 7.344038 6.315117 8.010496 11.865791 41 42 43 44 45 41 H 0.000000 42 H 6.039879 0.000000 43 H 10.464342 7.608058 0.000000 44 H 5.535936 4.166692 9.361054 0.000000 45 H 11.638018 9.362109 2.292877 10.331238 0.000000 46 H 8.426802 7.837186 4.767530 7.333218 4.295045 47 H 13.176191 11.236311 4.713536 11.495457 2.454553 48 H 10.460628 10.023608 6.317186 8.914804 4.956946 46 47 48 46 H 0.000000 47 H 4.955747 0.000000 48 H 2.477973 4.303370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834184 0.0626964 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8401119079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7979975696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000006 0.000130 0.000111 Rot= 1.000000 0.000013 0.000006 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 766. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642291 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 0.000018423 -0.000015100 0.000025910 2 9 -0.000001326 -0.000001686 0.000001161 3 9 -0.000001547 0.000000688 -0.000003379 4 8 -0.000028741 0.000008556 -0.000001893 5 7 0.000010857 0.000008825 -0.000022354 6 7 -0.000000060 -0.000004509 -0.000039108 7 7 -0.000009315 -0.000032096 0.000007409 8 7 -0.000041027 0.000045647 0.000025227 9 7 0.000029841 0.000015523 -0.000013429 10 6 0.000006138 0.000018921 -0.000013236 11 6 -0.000002081 -0.000012401 0.000012723 12 6 0.000008667 -0.000004776 0.000015255 13 6 0.000009142 -0.000001018 0.000051882 14 6 0.000001682 0.000011665 0.000017616 15 6 -0.000004235 0.000008611 -0.000029732 16 6 0.000006666 0.000009569 -0.000032762 17 6 -0.000011343 -0.000003909 -0.000012224 18 6 0.000021806 -0.000009553 0.000010504 19 6 -0.000005654 -0.000004316 0.000000475 20 6 0.000018122 0.000012881 -0.000009400 21 6 -0.000000686 -0.000006134 -0.000008637 22 6 -0.000022028 0.000007051 -0.000009987 23 6 -0.000008922 -0.000003711 0.000021105 24 6 -0.000018760 0.000012386 -0.000004269 25 6 0.000026448 -0.000017246 0.000009141 26 6 -0.000013890 -0.000021431 0.000013361 27 6 -0.000000270 -0.000009898 0.000029238 28 6 0.000042060 0.000014150 -0.000015176 29 6 -0.000003559 0.000018271 -0.000031977 30 6 -0.000001659 -0.000005271 0.000018995 31 6 -0.000036253 -0.000019684 0.000013699 32 1 -0.000002141 0.000004323 -0.000012031 33 1 -0.000004789 0.000000042 0.000001276 34 1 0.000007550 -0.000009817 0.000004424 35 1 0.000002295 0.000001703 -0.000012074 36 1 0.000002299 0.000001514 -0.000001733 37 1 0.000000328 0.000000651 -0.000001459 38 1 0.000009668 -0.000007571 0.000009866 39 1 -0.000001804 0.000005003 -0.000003474 40 1 0.000001335 0.000000114 0.000000437 41 1 0.000001524 0.000003365 0.000000649 42 1 0.000007203 -0.000015748 -0.000004385 43 1 -0.000003216 -0.000003693 -0.000000491 44 1 0.000000026 0.000000716 0.000008980 45 1 0.000001053 -0.000000385 -0.000013934 46 1 -0.000002298 0.000003807 -0.000003961 47 1 -0.000006427 -0.000002152 -0.000004893 48 1 -0.000001105 -0.000001875 0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051882 RMS 0.000014829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038352 RMS 0.000008574 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= -1.49D-07 DEPred=-1.76D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 5.74D-03 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00224 0.00349 0.00522 0.00692 0.00753 Eigenvalues --- 0.00935 0.01064 0.01254 0.01508 0.01598 Eigenvalues --- 0.01647 0.01737 0.01791 0.01832 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02195 0.02204 0.02215 0.02216 Eigenvalues --- 0.02220 0.02246 0.02253 0.02278 0.02282 Eigenvalues --- 0.02291 0.02416 0.02465 0.02501 0.02542 Eigenvalues --- 0.02676 0.03213 0.03821 0.04900 0.05049 Eigenvalues --- 0.05421 0.05611 0.05682 0.05844 0.06243 Eigenvalues --- 0.06989 0.07548 0.08009 0.09266 0.12724 Eigenvalues --- 0.14740 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16060 0.16083 0.16204 0.17038 Eigenvalues --- 0.17538 0.19088 0.20247 0.22006 0.22325 Eigenvalues --- 0.22667 0.22933 0.23336 0.23625 0.23993 Eigenvalues --- 0.24146 0.24523 0.24891 0.24974 0.25003 Eigenvalues --- 0.25095 0.25296 0.25572 0.25866 0.26599 Eigenvalues --- 0.27536 0.28411 0.28960 0.29404 0.30302 Eigenvalues --- 0.30969 0.32057 0.32984 0.34045 0.34501 Eigenvalues --- 0.34528 0.34549 0.34632 0.34898 0.35238 Eigenvalues --- 0.35375 0.35467 0.35490 0.35523 0.35618 Eigenvalues --- 0.35676 0.35748 0.35894 0.35948 0.36044 Eigenvalues --- 0.36436 0.39386 0.40192 0.41961 0.42576 Eigenvalues --- 0.43093 0.43288 0.44946 0.45891 0.46555 Eigenvalues --- 0.46747 0.47114 0.47601 0.47684 0.47817 Eigenvalues --- 0.48168 0.48344 0.49536 0.49711 0.52529 Eigenvalues --- 0.52996 0.53929 0.54916 0.56394 0.60518 Eigenvalues --- 0.62136 0.65312 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.55565878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19993 0.16180 -0.16609 -0.13203 -0.03828 RFO-DIIS coefs: -0.02532 -0.00890 0.00707 -0.00158 0.00340 Iteration 1 RMS(Cart)= 0.00099676 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29739 0.00002 -0.00001 0.00006 0.00005 3.29743 R2 3.24188 -0.00002 0.00006 -0.00009 -0.00003 3.24185 R3 2.55522 0.00000 0.00001 -0.00002 -0.00000 2.55522 R4 2.53444 0.00000 -0.00005 0.00003 -0.00002 2.53443 R5 2.65853 -0.00001 -0.00001 -0.00000 -0.00001 2.65851 R6 1.83773 -0.00001 0.00002 -0.00002 -0.00000 1.83773 R7 2.55779 -0.00003 0.00002 -0.00007 -0.00005 2.55774 R8 2.73946 -0.00000 -0.00002 0.00002 -0.00000 2.73946 R9 2.53307 0.00000 0.00001 -0.00000 0.00001 2.53307 R10 2.45188 0.00001 -0.00002 0.00004 0.00002 2.45190 R11 2.60646 0.00002 -0.00003 0.00004 0.00001 2.60647 R12 2.49799 0.00000 0.00000 0.00000 0.00001 2.49799 R13 2.50134 0.00002 -0.00003 0.00005 0.00002 2.50136 R14 2.56123 0.00002 -0.00003 0.00005 0.00002 2.56125 R15 2.19208 0.00004 -0.00001 0.00003 0.00002 2.19210 R16 2.94486 -0.00000 0.00007 -0.00006 0.00001 2.94487 R17 2.92724 -0.00002 0.00001 -0.00003 -0.00002 2.92722 R18 2.90272 -0.00001 0.00004 -0.00005 -0.00001 2.90271 R19 2.89539 -0.00002 0.00004 -0.00007 -0.00003 2.89536 R20 2.84889 -0.00001 0.00002 -0.00003 -0.00002 2.84887 R21 2.06614 -0.00001 -0.00000 -0.00002 -0.00002 2.06613 R22 2.06291 -0.00000 0.00001 -0.00002 -0.00001 2.06290 R23 2.05789 0.00000 -0.00001 0.00001 0.00000 2.05789 R24 2.63419 -0.00002 0.00004 -0.00005 -0.00001 2.63418 R25 2.63582 0.00002 -0.00002 0.00003 0.00001 2.63583 R26 2.06081 0.00001 -0.00001 0.00003 0.00001 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00001 -0.00001 2.06463 R28 2.06446 0.00000 -0.00001 0.00000 -0.00000 2.06446 R29 2.61512 0.00000 -0.00003 0.00002 -0.00002 2.61510 R30 2.62814 -0.00001 0.00001 -0.00002 -0.00001 2.62813 R31 2.04652 0.00000 0.00000 0.00000 0.00001 2.04653 R32 2.58431 -0.00000 -0.00000 -0.00000 -0.00000 2.58430 R33 2.78877 -0.00001 0.00003 -0.00004 -0.00002 2.78875 R34 2.61911 -0.00000 0.00004 -0.00002 0.00002 2.61913 R35 2.04552 -0.00000 0.00001 -0.00000 0.00000 2.04553 R36 2.61715 0.00002 -0.00002 0.00003 0.00002 2.61717 R37 2.04679 -0.00000 0.00001 -0.00000 0.00000 2.04680 R38 2.04152 -0.00000 0.00001 -0.00002 -0.00001 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64668 0.00001 -0.00001 0.00003 0.00001 2.64669 R41 2.64622 -0.00002 0.00004 -0.00005 -0.00000 2.64622 R42 2.04170 -0.00000 0.00000 -0.00001 -0.00000 2.04169 R43 2.61817 0.00003 -0.00003 0.00006 0.00003 2.61819 R44 2.04894 -0.00001 0.00002 -0.00004 -0.00002 2.04892 R45 2.61901 0.00001 -0.00003 0.00002 -0.00001 2.61900 R46 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R47 2.64552 -0.00001 0.00003 -0.00003 0.00000 2.64552 R48 2.04841 -0.00001 0.00001 -0.00002 -0.00001 2.04840 R49 2.64435 0.00001 0.00000 0.00003 0.00003 2.64438 R50 2.04861 -0.00001 0.00002 -0.00003 -0.00001 2.04860 R51 2.71206 -0.00001 -0.00000 -0.00002 -0.00003 2.71203 A1 1.56210 -0.00001 0.00001 -0.00003 -0.00002 1.56207 A2 1.87484 -0.00000 -0.00003 -0.00002 -0.00006 1.87478 A3 2.09758 -0.00001 0.00008 -0.00003 0.00005 2.09763 A4 1.91107 0.00000 -0.00001 -0.00000 -0.00001 1.91106 A5 2.26758 0.00000 -0.00001 0.00002 0.00002 2.26760 A6 1.95227 -0.00002 0.00003 -0.00009 -0.00006 1.95221 A7 1.79224 -0.00000 0.00004 -0.00005 -0.00001 1.79223 A8 1.79137 -0.00004 0.00010 -0.00018 -0.00008 1.79130 A9 1.87552 0.00001 0.00002 0.00005 0.00007 1.87559 A10 1.90160 0.00000 -0.00001 0.00006 0.00005 1.90165 A11 1.92932 -0.00001 0.00005 -0.00007 -0.00002 1.92930 A12 1.92508 -0.00001 0.00002 -0.00007 -0.00005 1.92503 A13 1.91091 0.00000 -0.00004 -0.00001 -0.00005 1.91086 A14 1.92095 0.00000 -0.00004 0.00004 -0.00000 1.92095 A15 1.94509 0.00001 -0.00003 0.00007 0.00005 1.94514 A16 1.96080 0.00000 0.00001 -0.00001 0.00001 1.96081 A17 1.85607 -0.00001 -0.00001 -0.00005 -0.00007 1.85601 A18 1.92607 -0.00001 0.00003 -0.00006 -0.00003 1.92604 A19 1.89791 -0.00000 0.00004 -0.00003 0.00000 1.89792 A20 1.87417 0.00001 -0.00004 0.00008 0.00004 1.87421 A21 1.93205 -0.00003 0.00002 -0.00008 -0.00007 1.93198 A22 1.89680 0.00001 0.00009 -0.00005 0.00004 1.89684 A23 1.87788 0.00002 -0.00008 0.00012 0.00004 1.87792 A24 1.90058 0.00001 0.00001 0.00001 0.00002 1.90060 A25 1.94872 0.00000 -0.00005 0.00003 -0.00002 1.94870 A26 1.90702 -0.00001 0.00002 -0.00003 -0.00001 1.90701 A27 2.14442 0.00003 -0.00005 0.00008 0.00003 2.14445 A28 2.10724 -0.00002 0.00004 -0.00005 -0.00002 2.10722 A29 2.03151 -0.00001 0.00001 -0.00003 -0.00001 2.03149 A30 1.92589 0.00001 -0.00006 0.00009 0.00003 1.92592 A31 1.92859 -0.00000 -0.00000 -0.00001 -0.00001 1.92858 A32 1.91845 -0.00001 0.00001 -0.00004 -0.00003 1.91842 A33 1.90015 -0.00000 0.00002 -0.00002 0.00000 1.90015 A34 1.89796 -0.00000 0.00002 -0.00001 0.00002 1.89798 A35 1.89213 0.00000 0.00001 -0.00001 -0.00000 1.89212 A36 1.98575 0.00001 -0.00002 0.00005 0.00003 1.98578 A37 2.11339 -0.00001 0.00006 -0.00009 -0.00003 2.11336 A38 2.18400 0.00001 -0.00004 0.00003 -0.00000 2.18399 A39 2.08223 -0.00000 0.00001 -0.00002 -0.00001 2.08221 A40 2.04244 -0.00001 0.00001 -0.00002 -0.00000 2.04244 A41 2.15850 0.00001 -0.00002 0.00004 0.00002 2.15851 A42 2.13256 0.00000 -0.00000 0.00001 0.00001 2.13257 A43 2.06032 0.00000 -0.00004 0.00005 0.00000 2.06033 A44 2.09028 -0.00001 0.00005 -0.00006 -0.00002 2.09027 A45 2.00371 0.00001 0.00001 0.00003 0.00003 2.00375 A46 2.07393 -0.00001 0.00004 -0.00003 0.00001 2.07394 A47 2.20546 0.00000 -0.00005 0.00001 -0.00004 2.20542 A48 2.04652 -0.00000 0.00002 -0.00002 0.00000 2.04652 A49 2.11165 -0.00000 0.00003 -0.00001 0.00002 2.11167 A50 2.12502 0.00000 -0.00005 0.00003 -0.00002 2.12500 A51 2.06623 -0.00000 0.00000 -0.00001 -0.00000 2.06623 A52 2.12000 -0.00000 0.00002 -0.00002 -0.00000 2.12000 A53 2.09696 0.00000 -0.00003 0.00003 0.00000 2.09696 A54 1.92746 0.00002 -0.00005 0.00010 0.00005 1.92750 A55 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1.05688 D62 -1.03077 -0.00000 0.00028 -0.00022 0.00006 -1.03071 D63 1.92908 -0.00000 0.00028 0.00007 0.00035 1.92943 D64 -1.22328 -0.00000 0.00030 -0.00012 0.00018 -1.22310 D65 -2.17175 0.00001 0.00028 0.00012 0.00040 -2.17136 D66 0.95907 0.00000 0.00030 -0.00007 0.00022 0.95930 D67 -0.10570 0.00000 0.00031 0.00009 0.00041 -0.10529 D68 3.02513 -0.00000 0.00033 -0.00010 0.00023 3.02536 D69 -0.00487 0.00000 -0.00007 0.00010 0.00003 -0.00484 D70 3.13053 0.00000 -0.00007 0.00017 0.00010 3.13063 D71 -3.13992 0.00000 0.00002 -0.00012 -0.00010 -3.14002 D72 -0.00452 0.00000 0.00001 -0.00004 -0.00003 -0.00455 D73 -3.13244 -0.00000 0.00004 -0.00012 -0.00008 -3.13252 D74 0.01660 -0.00000 0.00007 -0.00016 -0.00009 0.01651 D75 0.00275 0.00000 -0.00005 0.00010 0.00005 0.00280 D76 -3.13139 0.00000 -0.00002 0.00006 0.00004 -3.13135 D77 3.13839 -0.00000 0.00000 0.00007 0.00007 3.13846 D78 -0.00169 0.00000 -0.00000 0.00006 0.00006 -0.00163 D79 0.00286 -0.00000 0.00001 -0.00001 0.00000 0.00286 D80 -3.13722 -0.00000 0.00000 -0.00001 -0.00001 -3.13723 D81 0.00049 -0.00000 0.00005 -0.00009 -0.00004 0.00045 D82 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D83 3.13450 -0.00000 0.00003 -0.00005 -0.00003 3.13448 D84 -0.00678 0.00000 -0.00002 0.00005 0.00002 -0.00675 D85 0.00287 0.00000 -0.00003 0.00010 0.00007 0.00294 D86 -3.12378 0.00000 0.00005 0.00004 0.00009 -3.12369 D87 3.13072 0.00000 -0.00011 0.00006 -0.00005 3.13067 D88 0.00407 -0.00000 -0.00003 -0.00000 -0.00003 0.00404 D89 -2.93134 0.00001 0.00091 0.00055 0.00146 -2.92988 D90 0.21200 0.00001 0.00100 0.00033 0.00134 0.21334 D91 0.22450 0.00001 0.00099 0.00059 0.00158 0.22608 D92 -2.91535 0.00001 0.00109 0.00037 0.00146 -2.91388 D93 -3.14118 -0.00000 0.00003 -0.00006 -0.00004 -3.14122 D94 0.00071 -0.00000 -0.00000 0.00001 0.00001 0.00072 D95 -0.00111 -0.00000 0.00003 -0.00006 -0.00003 -0.00114 D96 3.14078 -0.00000 0.00000 0.00002 0.00002 3.14080 D97 3.13958 0.00000 -0.00006 0.00011 0.00006 3.13964 D98 -0.00231 0.00000 -0.00003 0.00004 0.00001 -0.00230 D99 -0.00232 0.00000 -0.00001 0.00001 0.00001 -0.00231 D100 3.13898 -0.00000 0.00002 -0.00006 -0.00004 3.13893 D101 -3.13074 -0.00000 0.00014 -0.00017 -0.00003 -3.13077 D102 0.02367 -0.00000 0.00018 -0.00013 0.00005 0.02371 D103 0.00911 0.00000 0.00005 0.00005 0.00010 0.00920 D104 -3.11967 0.00000 0.00008 0.00009 0.00017 -3.11950 D105 3.13287 0.00000 -0.00014 0.00018 0.00004 3.13291 D106 -0.00611 0.00000 -0.00013 0.00017 0.00004 -0.00607 D107 -0.00701 -0.00000 -0.00004 -0.00003 -0.00008 -0.00709 D108 3.13719 -0.00000 -0.00004 -0.00004 -0.00008 3.13712 D109 -0.00509 -0.00000 -0.00001 -0.00006 -0.00007 -0.00515 D110 -3.14019 0.00000 -0.00001 0.00003 0.00002 -3.14017 D111 3.12389 -0.00000 -0.00004 -0.00010 -0.00014 3.12375 D112 -0.01121 -0.00000 -0.00004 -0.00001 -0.00005 -0.01126 D113 0.00095 0.00000 -0.00000 0.00003 0.00003 0.00098 D114 -3.13855 -0.00000 0.00004 -0.00006 -0.00002 -3.13857 D115 3.13990 0.00000 -0.00001 0.00004 0.00003 3.13992 D116 0.00039 -0.00000 0.00004 -0.00005 -0.00001 0.00038 D117 -0.00112 0.00000 -0.00003 0.00005 0.00002 -0.00110 D118 -3.13997 0.00000 -0.00006 0.00012 0.00006 -3.13991 D119 3.13400 -0.00000 -0.00003 -0.00004 -0.00007 3.13392 D120 -0.00486 0.00000 -0.00006 0.00003 -0.00003 -0.00489 D121 0.00318 -0.00000 0.00004 -0.00004 0.00000 0.00318 D122 -3.14116 -0.00000 0.00007 -0.00011 -0.00004 -3.14120 D123 -3.14050 0.00000 -0.00001 0.00005 0.00005 -3.14046 D124 -0.00165 -0.00000 0.00002 -0.00002 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005877 0.000006 NO RMS Displacement 0.000997 0.000004 NO Predicted change in Energy=-7.112750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763596 -1.700281 2.595998 2 9 0 -3.549522 -1.002849 1.765418 3 9 0 -6.991529 -0.956821 -1.400219 4 8 0 -0.814634 0.238202 -1.264665 5 7 0 -2.120761 2.019096 0.701965 6 7 0 1.556219 -1.052226 0.249591 7 7 0 -1.850779 2.726106 -0.420175 8 7 0 -3.660682 3.571764 0.625263 9 7 0 8.634416 0.987526 -1.671494 10 6 0 -1.514288 -0.221709 -0.134124 11 6 0 -0.878392 -1.580129 0.288739 12 6 0 -1.368390 0.817628 1.005153 13 6 0 -2.998697 -0.432744 -0.467952 14 6 0 -0.818648 -2.560841 -0.886910 15 6 0 0.489859 -1.407597 0.897713 16 6 0 -3.942903 -0.807492 0.486579 17 6 0 -3.470790 -0.245657 -1.767051 18 6 0 2.659507 -0.983831 1.074514 19 6 0 -5.285885 -0.989940 0.207013 20 6 0 -4.809886 -0.418010 -2.100667 21 6 0 -3.205376 2.529294 1.302051 22 6 0 2.418037 -1.299728 2.382988 23 6 0 -5.695085 -0.787229 -1.101581 24 6 0 3.954737 -0.574134 0.498019 25 6 0 -2.801323 3.644712 -0.420284 26 6 0 5.152353 -0.722987 1.208762 27 6 0 3.992045 -0.021563 -0.788127 28 6 0 6.357960 -0.321068 0.656901 29 6 0 5.192261 0.381857 -1.351595 30 6 0 6.380833 0.234471 -0.627899 31 6 0 7.627166 0.650556 -1.205106 32 1 0 -1.529660 -1.997339 1.061521 33 1 0 -0.314433 1.082102 1.109585 34 1 0 -1.736909 0.428895 1.953299 35 1 0 -0.160070 -2.177766 -1.667175 36 1 0 -1.814828 -2.713530 -1.308804 37 1 0 -0.436130 -3.526137 -0.547254 38 1 0 -1.013945 1.184720 -1.365189 39 1 0 -2.758138 0.036440 -2.532153 40 1 0 -5.982754 -1.277774 0.983682 41 1 0 -5.163728 -0.270317 -3.113647 42 1 0 -3.614488 2.119997 2.214300 43 1 0 3.102889 -1.306862 3.217905 44 1 0 -2.869192 4.390808 -1.198768 45 1 0 5.152338 -1.166899 2.197965 46 1 0 3.066309 0.089864 -1.339884 47 1 0 7.280433 -0.441098 1.213333 48 1 0 5.212487 0.811334 -2.346761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447388 0.000000 3 F 8.755824 4.676622 0.000000 4 O 4.599266 4.266289 6.292891 0.000000 5 N 5.073524 3.507769 6.082733 2.957226 0.000000 6 N 2.560050 5.326233 8.706031 3.095015 4.812260 7 N 5.960299 4.644099 6.399355 2.824257 1.353497 8 N 7.159085 4.715866 5.975383 4.773306 2.188154 9 N 9.348027 12.814925 15.748785 9.487441 11.062156 10 C 3.850779 2.891473 5.669528 1.406825 2.467399 11 C 2.834432 3.106247 6.372718 2.392374 3.829968 12 C 3.662788 2.940999 6.368216 2.407167 1.449659 13 C 5.014907 2.369888 4.133580 2.419721 2.854995 14 C 3.921060 4.113375 6.398501 2.824421 5.019546 15 C 1.744927 4.151305 7.839314 3.014337 4.312294 16 C 5.234296 1.352162 3.588374 3.734488 3.369895 17 C 6.251572 3.613569 3.610529 2.746211 3.612163 18 C 2.534303 6.247379 9.963309 4.362886 5.657502 19 C 6.542786 2.333184 2.343825 4.864797 4.395143 20 C 7.400445 4.108183 2.353828 4.134193 4.585370 21 C 5.942756 3.578992 5.812936 4.189604 1.340446 22 C 1.715515 6.006770 10.147421 5.110847 5.868655 23 C 7.498021 3.587425 1.341161 4.989680 4.889175 24 C 3.981595 7.622597 11.116226 5.149159 6.608941 25 C 7.097574 5.190080 6.300175 4.032893 2.089315 26 C 4.705392 8.724151 12.423177 6.530441 7.789355 27 C 4.969234 8.022390 11.040301 4.837223 6.614458 28 C 6.079411 9.992589 13.522011 7.446563 8.795858 29 C 6.287437 9.383600 12.257208 6.009241 7.770325 30 C 6.759448 10.289358 13.447517 7.223589 8.788091 31 C 8.190447 11.682299 14.708092 8.452075 10.026560 32 H 2.775227 2.358881 6.080695 3.304549 4.075589 33 H 3.333651 3.904221 7.418891 2.568936 2.075315 34 H 3.346488 2.317489 6.385712 3.352945 2.059591 35 H 4.388143 4.965029 6.944840 2.535226 5.202959 36 H 4.787737 3.922555 5.467414 3.116899 5.151169 37 H 3.827940 4.626948 7.092404 3.850739 5.928587 38 H 5.212858 4.584246 6.349719 0.972485 2.488846 39 H 6.458850 4.491718 4.493266 2.329043 3.846647 40 H 6.949195 2.570470 2.608375 5.836326 5.085637 41 H 8.353324 5.191103 2.597687 4.753099 5.390729 42 H 5.823044 3.155612 5.825458 4.845981 2.128041 43 H 2.452313 6.815916 11.106163 6.150418 6.684195 44 H 8.043554 6.191994 6.755100 4.633539 3.130168 45 H 4.438917 8.714148 12.667461 7.040516 8.080009 46 H 4.898803 7.389597 10.112334 3.884505 5.898880 47 H 6.779858 10.858558 14.518454 8.493058 9.731213 48 H 7.108566 9.847541 12.367712 6.150252 8.033053 6 7 8 9 10 6 N 0.000000 7 N 5.131473 0.000000 8 N 6.981294 2.254734 0.000000 9 N 7.612623 10.701765 12.771954 0.000000 10 C 3.203906 2.980715 4.424264 10.335471 0.000000 11 C 2.491494 4.471214 5.864843 10.046336 1.558359 12 C 3.552544 2.430339 3.603357 10.356130 1.549019 13 C 4.652514 3.361299 4.203502 11.781129 1.536049 14 C 3.034394 5.406935 6.926230 10.127532 2.553848 15 C 1.297488 4.929798 6.488085 8.869681 2.547081 16 C 5.509665 4.205414 4.390531 12.886750 2.574215 17 C 5.476150 3.642785 4.509093 12.168233 2.548514 18 C 1.379283 6.028301 7.803849 6.864863 4.411599 19 C 6.842520 5.099246 4.860592 14.184990 3.864129 20 C 6.815661 4.633123 4.966856 13.524385 3.842758 21 C 6.050434 2.199939 1.323665 12.304458 3.534175 22 C 2.314167 6.502911 7.985728 7.766191 4.791780 23 C 7.380874 5.252288 5.110930 14.450231 4.328377 24 C 2.458287 6.740822 8.671751 5.389338 5.516706 25 C 6.441905 1.321882 1.355355 11.806875 4.085041 26 C 3.736387 7.974555 9.821147 4.831821 6.818997 27 C 2.841192 6.467122 8.571692 4.832205 5.548647 28 C 4.874137 8.822061 10.748411 3.509429 7.912515 29 C 4.223883 7.481140 9.615512 3.509645 6.842830 30 C 5.069761 8.602955 10.655514 2.595153 7.923690 31 C 6.470858 9.734242 11.802509 1.160008 9.245217 32 H 3.327931 4.960793 5.978836 10.940166 2.140716 33 H 2.965516 2.720896 4.198853 9.371512 2.164807 34 H 3.992623 3.305075 3.916913 11.000708 2.197767 35 H 2.808288 5.334929 7.111023 9.346769 2.830250 36 H 4.068474 5.511860 6.830279 11.091260 2.771168 37 H 3.274851 6.411546 7.883700 10.193717 3.500335 38 H 3.770568 1.992289 4.082291 9.655236 1.934918 39 H 5.247568 3.538086 4.825182 11.464536 2.713733 40 H 7.577986 5.922422 5.388738 15.028080 4.725669 41 H 7.555160 5.216222 5.567781 13.930211 4.711511 42 H 6.376464 3.227770 2.152858 12.900292 3.925496 43 H 3.356772 7.351142 8.733193 7.730992 5.807924 44 H 7.163004 2.101096 2.150437 12.005781 4.923874 45 H 4.091624 8.429341 10.129049 5.633749 7.125723 46 H 2.472078 5.654502 7.825461 5.649741 4.746873 47 H 5.836857 9.801967 11.668628 3.492344 8.900050 48 H 4.856150 7.567549 9.756332 3.492367 7.156287 11 12 13 14 15 11 C 0.000000 12 C 2.550017 0.000000 13 C 2.526810 2.528116 0.000000 14 C 1.532161 3.911032 3.075213 0.000000 15 C 1.507556 2.901079 3.871098 2.495404 0.000000 16 C 3.166597 3.088374 1.393948 3.836884 4.492053 17 C 3.567579 3.638101 1.394824 3.628854 4.913025 18 C 3.672838 4.412938 5.890515 4.293217 2.217704 19 C 4.447583 4.387607 2.448933 4.860103 5.831871 20 C 4.745148 4.797584 2.438520 4.689873 6.169024 21 C 4.830012 2.528333 3.456776 6.033034 5.414551 22 C 3.915475 4.551775 6.182275 4.770615 2.436298 23 C 5.075649 5.072887 2.792428 5.193402 6.529592 24 C 4.941149 5.525383 7.021633 5.352592 3.586055 25 C 5.612428 3.475280 4.082509 6.531281 6.172100 26 C 6.160439 6.703360 8.326777 6.589568 4.722742 27 C 5.225889 5.714399 7.010139 5.440630 4.126554 28 C 7.354289 7.817570 9.424691 7.674871 5.972700 29 C 6.587329 6.984719 8.278659 6.708683 5.511271 30 C 7.538524 7.940869 9.404592 7.727444 6.302972 31 C 8.919195 9.264620 10.706349 9.041355 7.720038 32 H 1.093347 2.820146 2.635396 2.149293 2.110234 33 H 2.842414 1.091641 3.462464 4.184646 2.624953 34 H 2.746633 1.088990 2.863038 4.224750 3.073347 35 H 2.167661 4.192107 3.541333 1.090543 2.755761 36 H 2.171095 4.245325 2.703805 1.092558 3.447573 37 H 2.163661 4.706099 4.017726 1.092467 2.726462 38 H 3.224630 2.424647 2.713018 3.781021 3.755297 39 H 3.755552 3.879973 2.130477 3.635150 4.939505 40 H 5.160318 5.067891 3.424311 5.640333 6.474485 41 H 5.626362 5.705500 3.422492 5.393012 7.024775 42 H 4.988481 2.864116 3.753687 6.272517 5.569828 43 H 4.950281 5.422367 7.181850 5.813814 3.495907 44 H 6.467460 4.458395 4.880320 7.254475 7.021392 45 H 6.339212 6.919613 8.607292 6.863833 4.846370 46 H 4.582789 5.069063 6.149609 4.724861 3.726570 47 H 8.289674 8.742418 10.415724 8.631306 6.866268 48 H 7.054343 7.385344 8.514763 7.062387 6.144386 16 17 18 19 20 16 C 0.000000 17 C 2.370105 0.000000 18 C 6.630881 6.797054 0.000000 19 C 1.383851 2.783066 7.992612 0.000000 20 C 2.756302 1.390749 8.135955 2.424679 0.000000 21 C 3.513273 4.146105 6.840371 4.232332 4.779074 22 C 6.655841 7.280946 1.367553 8.011319 8.551225 23 C 2.364912 2.384038 8.635581 1.385986 1.384945 24 C 7.901095 7.770257 1.475743 9.254548 9.143093 25 C 4.684841 4.170964 7.312899 5.295899 4.833604 26 C 9.124274 9.134654 2.510048 10.489593 10.501978 27 C 8.075021 7.530101 2.484160 9.381260 8.908082 28 C 10.313748 10.123516 3.780504 11.671714 11.503668 29 C 9.393863 8.695679 3.763768 10.681883 10.062000 30 C 10.435865 9.928881 4.269747 11.760467 11.306060 31 C 11.783642 11.148256 5.704868 13.093212 12.514957 32 H 2.751369 3.851908 4.310045 3.981741 4.822198 33 H 4.138176 4.472200 3.621274 5.461074 5.724086 34 H 2.923411 4.159611 4.700695 4.202123 5.157041 35 H 4.563566 3.834565 4.110032 5.585471 4.990536 36 H 3.374180 3.007092 5.356467 4.161334 3.855754 37 H 4.556018 4.632345 4.321622 5.524612 5.585991 38 H 3.997093 2.871160 4.914165 5.044843 4.185552 39 H 3.350916 1.082975 6.587858 3.866005 2.145315 40 H 2.151573 3.865457 8.647735 1.082446 3.409988 41 H 3.839349 2.163324 8.902405 3.399936 1.083119 42 H 3.415124 4.633371 7.091959 4.061339 5.146785 43 H 7.573156 8.318005 2.212479 8.918376 9.575452 44 H 5.569163 4.709742 8.038723 6.063751 5.263501 45 H 9.261826 9.535637 2.740413 10.627874 10.875890 46 H 7.298649 6.559628 2.673505 8.562594 7.929135 47 H 11.252808 11.158391 4.654760 12.618488 12.536305 48 H 9.719546 8.766561 4.630923 10.953637 10.100486 21 22 23 24 25 21 C 0.000000 22 C 6.888585 0.000000 23 C 4.793269 8.844638 0.000000 24 C 7.845058 2.537920 9.783823 0.000000 25 C 2.091376 7.716705 5.336678 8.017873 0.000000 26 C 8.968704 3.031158 11.090930 1.400570 9.219086 27 C 7.916980 3.763931 9.722396 1.400321 7.728307 28 C 9.999909 4.411366 12.189564 2.421729 10.038935 29 C 9.064967 4.946833 10.952788 2.422077 8.683947 30 C 10.044219 5.207971 12.128316 2.794187 9.797186 31 C 11.276500 6.619143 13.400012 4.229331 10.878157 32 H 4.832834 4.221048 4.847076 5.694002 5.970395 33 H 3.238666 3.842012 6.110244 4.619842 3.884854 34 H 2.644276 4.520658 5.145717 5.959760 4.136224 35 H 6.344022 4.880718 5.734970 4.918469 6.514001 36 H 6.019751 5.791831 4.337047 6.413229 6.495375 37 H 6.910637 4.657196 5.955293 5.393202 7.551910 38 H 3.704649 5.656837 5.086369 5.590430 3.184200 39 H 4.595157 7.262007 3.369069 7.390360 4.181087 40 H 4.723236 8.516562 2.161413 9.974201 6.026898 41 H 5.583132 9.421032 2.144283 9.812382 5.306847 42 H 1.080322 6.936450 4.876055 8.215663 3.150718 43 H 7.627633 1.079889 9.814903 2.942841 8.521398 44 H 3.135657 8.553710 5.899761 8.607887 1.080418 45 H 9.182368 2.743771 11.344503 2.162275 9.657513 46 H 7.229431 4.026288 8.808411 2.146645 6.921829 47 H 10.898774 5.074272 13.184943 3.404355 11.000198 48 H 9.334111 5.885240 11.094188 3.405030 8.715531 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385489 2.788434 0.000000 29 C 2.788853 1.385915 2.426317 0.000000 30 C 2.408156 2.407808 1.399949 1.399344 0.000000 31 C 3.719957 3.720178 2.453977 2.454063 1.435144 32 H 6.804039 6.149319 8.073919 7.527810 8.391128 33 H 5.757944 4.833750 6.833348 6.072184 6.968782 34 H 7.024464 6.367043 8.232254 7.677104 8.520453 35 H 6.213633 4.760462 7.164732 5.941271 7.048575 36 H 7.670855 6.421648 8.739699 7.660453 8.736315 37 H 6.494027 5.652326 7.608030 6.899142 7.785863 38 H 6.948942 5.181510 7.791099 6.257936 7.491950 39 H 8.783339 6.972084 9.664426 8.044990 9.337355 40 H 11.151190 10.208525 12.382055 11.536414 12.559553 41 H 11.194180 9.449767 12.123074 10.525049 11.819927 42 H 9.270985 8.453413 10.384316 9.658963 10.561239 43 H 2.928800 4.300103 4.257467 5.300715 5.283071 44 H 9.812862 8.167876 10.525474 9.004557 10.156968 45 H 1.084241 3.402179 2.131627 3.872933 3.385047 46 H 3.392330 1.083438 3.871819 2.145942 3.393215 47 H 2.146674 3.872383 1.083965 3.408310 2.157732 48 H 3.872919 2.147681 3.408288 1.084073 2.156917 31 32 33 34 35 31 C 0.000000 32 H 9.797776 0.000000 33 H 8.283297 3.310898 0.000000 34 H 9.884865 2.593228 1.778193 0.000000 35 H 8.297829 3.058450 4.284970 4.731695 0.000000 36 H 10.023925 2.492528 4.744114 4.530146 1.775865 37 H 9.104629 2.474104 4.898551 4.856652 1.774412 38 H 8.659085 4.034896 2.573783 3.479412 3.482328 39 H 10.487742 4.308121 4.508588 4.616948 3.521484 40 H 13.919022 4.511527 6.141232 4.677614 6.460702 41 H 12.965243 5.798369 6.571180 6.156779 5.546822 42 H 11.841722 4.756875 3.631527 2.540325 6.743117 43 H 6.622960 5.156284 4.672285 5.294877 5.938804 44 H 11.142847 6.907363 4.775230 5.187903 7.120738 45 H 4.583536 6.828634 6.010670 7.075885 6.647018 46 H 4.597169 5.589821 4.291137 5.833601 3.957119 47 H 2.675963 8.947775 7.746798 9.089384 8.165442 48 H 2.675800 8.059875 6.524299 8.181129 6.185542 36 37 38 39 40 36 H 0.000000 37 H 1.772314 0.000000 38 H 3.980069 4.816125 0.000000 39 H 3.154165 4.692921 2.392187 0.000000 40 H 4.968752 6.177697 6.022469 4.948374 0.000000 41 H 4.521270 6.287840 4.732329 2.493813 4.298125 42 H 6.246121 7.043222 4.522202 5.253890 4.320643 43 H 6.830355 5.623723 6.645378 8.319812 9.356362 44 H 7.182995 8.307965 3.707915 4.555301 6.825700 45 H 7.951786 6.658318 7.499948 9.295035 11.201654 46 H 5.628986 5.096156 4.224668 5.945464 9.442189 47 H 9.708187 8.494850 8.836785 10.725186 13.291535 48 H 7.930017 7.345662 6.314376 8.010349 11.865481 41 42 43 44 45 41 H 0.000000 42 H 6.041587 0.000000 43 H 10.464222 7.607479 0.000000 44 H 5.536944 4.166663 9.361420 0.000000 45 H 11.637797 9.362756 2.293493 10.332997 0.000000 46 H 8.426713 7.834968 4.767140 7.331317 4.295037 47 H 13.176080 11.236568 4.713781 11.496974 2.454603 48 H 10.460589 10.021545 6.316856 8.913139 4.956970 46 47 48 46 H 0.000000 47 H 4.955772 0.000000 48 H 2.477983 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833988 0.0626986 0.0596545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8364957368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7943820520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000013 0.000074 -0.000006 Rot= 1.000000 0.000013 0.000005 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 838. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1601 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3446 3026. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642298 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009868 -0.000001168 0.000011286 2 9 -0.000003519 -0.000002837 0.000006397 3 9 -0.000008052 0.000001867 -0.000003885 4 8 -0.000021749 0.000004688 0.000001787 5 7 -0.000011497 0.000011536 -0.000003115 6 7 -0.000009027 0.000002162 -0.000015706 7 7 0.000002284 0.000000763 0.000016430 8 7 -0.000017046 0.000014083 0.000010401 9 7 0.000011913 -0.000001074 -0.000004350 10 6 0.000000522 0.000003141 -0.000004289 11 6 0.000000070 0.000000643 0.000001594 12 6 0.000001577 -0.000010914 -0.000002254 13 6 0.000004103 -0.000004893 0.000036054 14 6 0.000000913 0.000009935 0.000012284 15 6 -0.000000784 -0.000006257 -0.000024797 16 6 0.000013642 0.000005061 -0.000029648 17 6 -0.000008045 0.000000797 -0.000009717 18 6 0.000024010 -0.000003662 0.000012611 19 6 -0.000019256 -0.000001834 -0.000011128 20 6 0.000010957 0.000007686 -0.000005873 21 6 0.000008768 -0.000007678 0.000012478 22 6 -0.000011912 -0.000001214 -0.000011550 23 6 0.000005885 -0.000004826 0.000025383 24 6 -0.000009734 0.000001534 -0.000006528 25 6 0.000017353 -0.000010970 -0.000012445 26 6 -0.000013956 -0.000010089 0.000000458 27 6 -0.000000172 -0.000006074 0.000028486 28 6 0.000020222 0.000009801 -0.000019977 29 6 0.000002745 0.000010271 -0.000018714 30 6 -0.000001771 -0.000013125 0.000018142 31 6 -0.000011623 0.000010426 -0.000000746 32 1 -0.000002313 -0.000001570 -0.000004921 33 1 -0.000001075 0.000002511 -0.000000991 34 1 0.000007000 -0.000003198 0.000001788 35 1 -0.000000000 0.000001329 -0.000007739 36 1 -0.000000588 -0.000000332 -0.000004634 37 1 0.000002025 -0.000000807 -0.000004471 38 1 0.000009881 -0.000004180 0.000007826 39 1 -0.000001238 0.000005577 -0.000000295 40 1 0.000003342 0.000000127 0.000000652 41 1 0.000001432 0.000003671 0.000002314 42 1 0.000004209 -0.000010121 0.000002781 43 1 -0.000000770 -0.000003108 -0.000001812 44 1 -0.000001467 0.000002829 0.000007474 45 1 -0.000000219 -0.000002809 -0.000004298 46 1 -0.000003521 0.000003869 -0.000003973 47 1 -0.000003624 -0.000001698 -0.000003646 48 1 0.000000238 0.000000129 0.000004878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036054 RMS 0.000009739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030260 RMS 0.000005385 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= -7.07D-08 DEPred=-7.11D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 3.96D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00343 0.00530 0.00690 0.00751 Eigenvalues --- 0.00925 0.01019 0.01267 0.01510 0.01639 Eigenvalues --- 0.01700 0.01759 0.01785 0.01837 0.02020 Eigenvalues --- 0.02094 0.02106 0.02154 0.02159 0.02175 Eigenvalues --- 0.02189 0.02195 0.02204 0.02215 0.02218 Eigenvalues --- 0.02219 0.02245 0.02251 0.02277 0.02286 Eigenvalues --- 0.02295 0.02421 0.02500 0.02503 0.02540 Eigenvalues --- 0.02693 0.03796 0.03845 0.04898 0.05070 Eigenvalues --- 0.05442 0.05611 0.05683 0.05870 0.06436 Eigenvalues --- 0.07172 0.07585 0.08326 0.09287 0.12702 Eigenvalues --- 0.14741 0.15888 0.15936 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16028 0.16058 0.16072 0.16202 0.16953 Eigenvalues --- 0.17576 0.18959 0.20286 0.21983 0.22341 Eigenvalues --- 0.22761 0.23125 0.23564 0.23715 0.23978 Eigenvalues --- 0.24197 0.24508 0.24911 0.24932 0.24986 Eigenvalues --- 0.25017 0.25218 0.25619 0.25900 0.27011 Eigenvalues --- 0.27562 0.28552 0.28951 0.29447 0.30293 Eigenvalues --- 0.31321 0.32588 0.32772 0.33493 0.34487 Eigenvalues --- 0.34530 0.34579 0.34644 0.34847 0.35202 Eigenvalues --- 0.35371 0.35490 0.35493 0.35542 0.35602 Eigenvalues --- 0.35669 0.35758 0.35864 0.35995 0.36049 Eigenvalues --- 0.36290 0.39338 0.40330 0.41965 0.42561 Eigenvalues --- 0.43078 0.43411 0.44941 0.45796 0.46595 Eigenvalues --- 0.46754 0.47106 0.47606 0.47630 0.47784 Eigenvalues --- 0.48165 0.48322 0.49530 0.50263 0.52130 Eigenvalues --- 0.52788 0.53396 0.54907 0.56725 0.61094 Eigenvalues --- 0.62785 0.65581 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.22193957D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56208 -0.32013 -0.17831 -0.11723 0.05358 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104410 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29743 0.00001 0.00002 0.00004 0.00006 3.29750 R2 3.24185 -0.00001 -0.00002 -0.00001 -0.00003 3.24182 R3 2.55522 0.00001 -0.00001 0.00002 0.00001 2.55523 R4 2.53443 0.00001 -0.00001 -0.00000 -0.00001 2.53441 R5 2.65851 -0.00001 -0.00000 -0.00003 -0.00003 2.65848 R6 1.83773 -0.00001 0.00000 -0.00002 -0.00001 1.83772 R7 2.55774 -0.00001 -0.00005 0.00000 -0.00004 2.55770 R8 2.73946 0.00000 0.00002 -0.00001 0.00000 2.73946 R9 2.53307 -0.00001 0.00001 -0.00001 -0.00000 2.53307 R10 2.45190 0.00000 0.00002 -0.00001 0.00001 2.45191 R11 2.60647 0.00002 -0.00000 0.00004 0.00004 2.60650 R12 2.49799 -0.00001 0.00001 -0.00002 -0.00001 2.49799 R13 2.50136 0.00002 0.00001 0.00001 0.00003 2.50139 R14 2.56125 0.00002 0.00000 0.00003 0.00004 2.56129 R15 2.19210 0.00001 0.00001 0.00000 0.00002 2.19211 R16 2.94487 -0.00000 -0.00002 0.00003 0.00001 2.94488 R17 2.92722 -0.00000 -0.00000 -0.00001 -0.00001 2.92721 R18 2.90271 -0.00000 -0.00001 0.00001 0.00001 2.90272 R19 2.89536 -0.00001 -0.00002 -0.00001 -0.00003 2.89533 R20 2.84887 -0.00000 -0.00002 -0.00000 -0.00002 2.84885 R21 2.06613 -0.00000 -0.00001 -0.00000 -0.00001 2.06611 R22 2.06290 -0.00000 -0.00001 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00001 -0.00001 -0.00001 2.05789 R24 2.63418 -0.00001 -0.00001 -0.00001 -0.00002 2.63416 R25 2.63583 0.00001 0.00001 0.00002 0.00003 2.63586 R26 2.06083 0.00000 0.00001 0.00000 0.00001 2.06084 R27 2.06463 0.00000 -0.00001 0.00000 -0.00000 2.06463 R28 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R29 2.61510 0.00001 -0.00001 0.00002 0.00000 2.61510 R30 2.62813 -0.00001 -0.00000 -0.00002 -0.00002 2.62812 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58430 -0.00001 0.00000 -0.00002 -0.00002 2.58428 R33 2.78875 -0.00001 -0.00001 -0.00002 -0.00003 2.78872 R34 2.61913 -0.00001 0.00002 -0.00002 -0.00001 2.61913 R35 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61717 0.00001 0.00001 0.00002 0.00002 2.61719 R37 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R38 2.04151 0.00000 -0.00001 0.00001 -0.00000 2.04151 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64669 -0.00000 0.00001 -0.00001 0.00000 2.64669 R41 2.64622 -0.00002 -0.00000 -0.00001 -0.00001 2.64621 R42 2.04169 0.00000 -0.00001 0.00001 -0.00000 2.04169 R43 2.61819 0.00002 0.00002 0.00002 0.00004 2.61823 R44 2.04892 -0.00000 -0.00001 0.00000 -0.00001 2.04891 R45 2.61900 0.00001 -0.00000 0.00001 0.00000 2.61900 R46 2.04740 0.00000 0.00000 0.00001 0.00001 2.04741 R47 2.64552 -0.00001 0.00000 -0.00002 -0.00002 2.64550 R48 2.04840 -0.00000 -0.00001 -0.00001 -0.00001 2.04838 R49 2.64438 0.00000 0.00002 0.00000 0.00002 2.64440 R50 2.04860 -0.00001 -0.00001 -0.00001 -0.00001 2.04859 R51 2.71203 0.00000 -0.00002 0.00001 -0.00001 2.71202 A1 1.56207 0.00000 -0.00002 0.00000 -0.00002 1.56206 A2 1.87478 0.00000 -0.00006 0.00004 -0.00002 1.87476 A3 2.09763 -0.00001 0.00006 -0.00005 0.00001 2.09764 A4 1.91106 0.00001 -0.00001 0.00003 0.00002 1.91108 A5 2.26760 0.00000 0.00001 0.00002 0.00003 2.26763 A6 1.95221 -0.00001 -0.00005 0.00001 -0.00004 1.95218 A7 1.79223 0.00000 -0.00002 0.00002 0.00000 1.79224 A8 1.79130 -0.00001 -0.00008 0.00005 -0.00003 1.79127 A9 1.87559 0.00000 0.00004 -0.00002 0.00002 1.87561 A10 1.90165 -0.00000 0.00008 -0.00007 0.00001 1.90166 A11 1.92930 -0.00001 0.00003 -0.00008 -0.00005 1.92925 A12 1.92503 -0.00001 -0.00006 0.00001 -0.00005 1.92498 A13 1.91086 0.00000 -0.00007 0.00006 -0.00001 1.91085 A14 1.92095 0.00001 -0.00002 0.00010 0.00008 1.92103 A15 1.94514 0.00001 0.00003 0.00002 0.00005 1.94519 A16 1.96081 -0.00000 -0.00000 -0.00001 -0.00002 1.96079 A17 1.85601 -0.00000 -0.00006 0.00002 -0.00004 1.85597 A18 1.92604 -0.00001 -0.00001 -0.00003 -0.00004 1.92600 A19 1.89792 -0.00000 0.00001 -0.00000 0.00000 1.89792 A20 1.87421 0.00000 0.00003 0.00002 0.00004 1.87426 A21 1.93198 -0.00000 -0.00000 -0.00002 -0.00002 1.93197 A22 1.89684 -0.00000 0.00004 -0.00007 -0.00003 1.89681 A23 1.87792 0.00000 -0.00000 0.00006 0.00006 1.87797 A24 1.90060 0.00000 0.00002 -0.00001 0.00000 1.90060 A25 1.94870 -0.00000 -0.00004 0.00003 -0.00000 1.94870 A26 1.90701 -0.00000 -0.00002 0.00000 -0.00002 1.90699 A27 2.14445 0.00003 -0.00002 0.00013 0.00011 2.14456 A28 2.10722 -0.00002 0.00003 -0.00010 -0.00007 2.10715 A29 2.03149 -0.00001 -0.00000 -0.00003 -0.00004 2.03146 A30 1.92592 0.00000 0.00002 0.00001 0.00003 1.92595 A31 1.92858 0.00000 -0.00001 0.00002 0.00001 1.92860 A32 1.91842 -0.00000 -0.00002 0.00000 -0.00002 1.91840 A33 1.90015 -0.00000 0.00000 -0.00001 -0.00001 1.90014 A34 1.89798 -0.00000 0.00002 -0.00001 0.00000 1.89798 A35 1.89212 -0.00000 0.00000 -0.00001 -0.00001 1.89212 A36 1.98578 -0.00000 0.00003 -0.00002 0.00001 1.98580 A37 2.11336 -0.00001 -0.00003 -0.00001 -0.00004 2.11332 A38 2.18399 0.00001 -0.00000 0.00003 0.00002 2.18402 A39 2.08221 0.00000 -0.00002 0.00003 0.00000 2.08222 A40 2.04244 -0.00001 0.00002 -0.00005 -0.00004 2.04240 A41 2.15851 0.00001 0.00001 0.00002 0.00003 2.15855 A42 2.13257 0.00000 0.00000 0.00002 0.00002 2.13259 A43 2.06033 -0.00000 0.00001 -0.00002 -0.00001 2.06032 A44 2.09027 -0.00000 -0.00002 0.00001 -0.00001 2.09025 A45 2.00375 0.00000 0.00003 -0.00001 0.00002 2.00377 A46 2.07394 -0.00000 0.00000 0.00001 0.00001 2.07395 A47 2.20542 0.00000 -0.00004 0.00000 -0.00003 2.20539 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00002 -0.00001 0.00000 2.11167 A50 2.12500 0.00000 -0.00002 0.00001 -0.00000 2.12500 A51 2.06623 0.00000 -0.00000 0.00001 0.00000 2.06623 A52 2.12000 -0.00000 -0.00000 -0.00000 -0.00001 2.11999 A53 2.09696 0.00000 0.00001 -0.00000 0.00000 2.09697 A54 1.92750 -0.00000 0.00006 -0.00005 0.00000 1.92751 A55 2.14152 -0.00001 -0.00006 -0.00002 -0.00007 2.14145 A56 2.21414 0.00001 0.00000 0.00007 0.00007 2.21421 A57 1.92093 0.00001 0.00000 0.00002 0.00002 1.92095 A58 2.11072 -0.00000 0.00002 -0.00000 0.00001 2.11073 A59 2.25144 -0.00000 -0.00002 -0.00002 -0.00004 2.25141 A60 2.06819 0.00000 0.00000 0.00002 0.00002 2.06821 A61 2.08395 -0.00000 0.00001 -0.00001 -0.00000 2.08395 A62 2.13104 -0.00000 -0.00001 -0.00001 -0.00002 2.13102 A63 2.12087 0.00001 -0.00000 0.00000 -0.00000 2.12087 A64 2.08487 -0.00000 -0.00002 0.00001 -0.00002 2.08485 A65 2.07744 -0.00000 0.00002 -0.00001 0.00002 2.07746 A66 2.00255 -0.00000 0.00006 -0.00005 0.00001 2.00256 A67 2.12365 0.00000 -0.00004 0.00003 -0.00001 2.12364 A68 2.15697 -0.00000 -0.00002 0.00002 -0.00000 2.15697 A69 2.10727 0.00000 -0.00001 -0.00000 -0.00001 2.10726 A70 2.10190 -0.00000 -0.00001 -0.00001 -0.00002 2.10188 A71 2.07394 0.00000 0.00003 0.00001 0.00003 2.07397 A72 2.10756 0.00001 -0.00000 0.00001 0.00001 2.10757 A73 2.07780 -0.00000 -0.00000 -0.00000 -0.00000 2.07780 A74 2.09783 -0.00000 0.00000 -0.00001 -0.00001 2.09782 A75 2.08850 -0.00000 -0.00002 0.00000 -0.00002 2.08848 A76 2.09895 -0.00000 0.00001 -0.00001 0.00001 2.09895 A77 2.09572 0.00000 0.00001 0.00000 0.00001 2.09573 A78 2.08823 -0.00000 -0.00002 -0.00001 -0.00004 2.08819 A79 2.09983 0.00000 0.00001 0.00001 0.00002 2.09985 A80 2.09513 0.00000 0.00002 -0.00000 0.00001 2.09514 A81 2.09734 0.00000 0.00004 0.00000 0.00004 2.09738 A82 2.09249 0.00000 -0.00003 0.00000 -0.00003 2.09246 A83 2.09335 -0.00000 -0.00000 -0.00000 -0.00001 2.09334 A84 3.14170 -0.00001 0.00037 -0.00038 -0.00002 3.14169 A85 3.14087 0.00001 -0.00008 0.00060 0.00052 3.14139 D1 0.00692 -0.00000 0.00002 -0.00011 -0.00009 0.00683 D2 3.13874 -0.00000 -0.00005 0.00001 -0.00003 3.13870 D3 -0.00527 0.00000 -0.00000 0.00006 0.00006 -0.00522 D4 3.12276 -0.00000 -0.00008 0.00002 -0.00006 3.12271 D5 -2.84442 0.00001 -0.00038 0.00041 0.00003 -2.84439 D6 -0.75861 0.00000 -0.00039 0.00037 -0.00001 -0.75862 D7 1.35441 0.00001 -0.00034 0.00039 0.00006 1.35447 D8 3.03756 -0.00000 0.00042 -0.00009 0.00032 3.03789 D9 0.00980 -0.00000 -0.00008 -0.00006 -0.00014 0.00966 D10 -1.02729 -0.00000 0.00024 -0.00017 0.00008 -1.02721 D11 1.05923 -0.00000 0.00029 -0.00023 0.00006 1.05929 D12 3.12225 -0.00000 0.00029 -0.00024 0.00006 3.12231 D13 1.97422 0.00000 0.00086 -0.00021 0.00065 1.97487 D14 -2.22244 -0.00000 0.00090 -0.00027 0.00063 -2.22181 D15 -0.15942 -0.00000 0.00090 -0.00028 0.00063 -0.15879 D16 -0.01595 0.00000 0.00011 0.00002 0.00013 -0.01583 D17 3.13231 -0.00000 -0.00007 -0.00001 -0.00008 3.13223 D18 -3.02916 0.00000 -0.00046 0.00006 -0.00040 -3.02956 D19 0.11910 -0.00000 -0.00063 0.00003 -0.00060 0.11849 D20 -0.00646 0.00000 -0.00004 0.00013 0.00009 -0.00637 D21 -3.13782 0.00000 0.00004 -0.00000 0.00004 -3.13778 D22 0.00227 -0.00000 0.00003 -0.00008 -0.00005 0.00223 D23 -3.12657 -0.00000 0.00011 -0.00007 0.00004 -3.12653 D24 -0.00075 0.00000 0.00002 0.00009 0.00011 -0.00064 D25 3.13559 0.00000 0.00005 -0.00000 0.00005 3.13563 D26 0.01432 -0.00000 -0.00009 0.00004 -0.00005 0.01427 D27 -3.13428 0.00000 0.00010 0.00007 0.00016 -3.13412 D28 -0.00840 -0.00000 0.00004 -0.00008 -0.00004 -0.00844 D29 3.13856 0.00000 0.00001 0.00001 0.00003 3.13858 D30 -0.92196 0.00000 0.00016 -0.00008 0.00008 -0.92188 D31 1.24992 -0.00000 0.00017 -0.00012 0.00005 1.24997 D32 -2.98766 0.00000 0.00017 -0.00010 0.00007 -2.98759 D33 -2.99277 0.00001 0.00007 0.00001 0.00008 -2.99269 D34 -0.82089 0.00000 0.00008 -0.00003 0.00005 -0.82084 D35 1.22471 0.00000 0.00008 -0.00001 0.00007 1.22479 D36 1.17415 -0.00000 0.00018 -0.00016 0.00002 1.17417 D37 -2.93716 -0.00001 0.00019 -0.00020 -0.00001 -2.93717 D38 -0.89156 -0.00000 0.00019 -0.00018 0.00001 -0.89154 D39 1.23002 -0.00000 0.00011 -0.00009 0.00002 1.23004 D40 -0.85425 0.00000 0.00005 0.00002 0.00006 -0.85418 D41 -2.96147 0.00000 0.00008 0.00000 0.00008 -2.96138 D42 -2.99836 -0.00001 0.00017 -0.00014 0.00003 -2.99833 D43 1.20057 -0.00000 0.00011 -0.00004 0.00007 1.20063 D44 -0.90665 -0.00000 0.00014 -0.00005 0.00009 -0.90657 D45 -0.88811 -0.00000 0.00003 0.00000 0.00003 -0.88807 D46 -2.97237 0.00000 -0.00003 0.00011 0.00007 -2.97229 D47 1.20360 0.00000 0.00000 0.00009 0.00009 1.20369 D48 -3.07209 -0.00000 0.00031 -0.00006 0.00025 -3.07185 D49 0.06282 0.00000 0.00042 -0.00004 0.00039 0.06320 D50 1.14816 -0.00000 0.00029 -0.00003 0.00026 1.14842 D51 -2.00011 0.00000 0.00040 -0.00000 0.00040 -1.99971 D52 -0.97057 -0.00000 0.00042 -0.00014 0.00027 -0.97029 D53 2.16434 0.00000 0.00053 -0.00012 0.00041 2.16475 D54 1.11891 -0.00000 0.00010 -0.00019 -0.00010 1.11881 D55 -0.98351 -0.00000 0.00009 -0.00020 -0.00011 -0.98362 D56 -3.07110 -0.00000 0.00011 -0.00021 -0.00009 -3.07120 D57 -1.07239 0.00000 0.00008 -0.00016 -0.00008 -1.07247 D58 3.10838 -0.00000 0.00007 -0.00017 -0.00010 3.10829 D59 1.02079 -0.00000 0.00010 -0.00018 -0.00008 1.02071 D60 -3.12389 -0.00000 0.00005 -0.00016 -0.00011 -3.12400 D61 1.05688 -0.00000 0.00004 -0.00017 -0.00012 1.05676 D62 -1.03071 -0.00000 0.00006 -0.00017 -0.00011 -1.03082 D63 1.92943 -0.00000 0.00024 -0.00000 0.00023 1.92967 D64 -1.22310 -0.00000 0.00016 0.00014 0.00029 -1.22281 D65 -2.17136 0.00000 0.00027 -0.00001 0.00026 -2.17110 D66 0.95930 0.00000 0.00019 0.00013 0.00032 0.95961 D67 -0.10529 -0.00000 0.00029 -0.00003 0.00026 -0.10503 D68 3.02536 0.00000 0.00021 0.00011 0.00032 3.02569 D69 -0.00484 0.00000 0.00001 0.00011 0.00012 -0.00472 D70 3.13063 0.00000 0.00007 0.00005 0.00012 3.13075 D71 -3.14002 0.00000 -0.00010 0.00009 -0.00002 -3.14004 D72 -0.00455 0.00000 -0.00004 0.00003 -0.00001 -0.00456 D73 -3.13252 -0.00000 -0.00005 -0.00008 -0.00012 -3.13264 D74 0.01651 -0.00000 -0.00005 -0.00009 -0.00014 0.01637 D75 0.00280 -0.00000 0.00006 -0.00005 0.00001 0.00281 D76 -3.13135 -0.00000 0.00006 -0.00007 -0.00001 -3.13136 D77 3.13846 -0.00000 0.00006 -0.00004 0.00002 3.13848 D78 -0.00163 -0.00000 0.00005 -0.00003 0.00003 -0.00161 D79 0.00286 0.00000 0.00000 0.00002 0.00002 0.00288 D80 -3.13723 0.00000 -0.00001 0.00003 0.00002 -3.13721 D81 0.00045 -0.00000 -0.00004 0.00003 -0.00001 0.00043 D82 -3.14079 0.00000 0.00000 0.00001 0.00002 -3.14077 D83 3.13448 0.00000 -0.00003 0.00004 0.00000 3.13448 D84 -0.00675 0.00000 0.00001 0.00003 0.00004 -0.00672 D85 0.00294 -0.00000 -0.00002 -0.00000 -0.00002 0.00292 D86 -3.12369 0.00000 0.00007 0.00004 0.00011 -3.12358 D87 3.13067 -0.00000 -0.00009 -0.00002 -0.00011 3.13056 D88 0.00404 0.00000 -0.00001 0.00003 0.00001 0.00405 D89 -2.92988 0.00001 0.00120 0.00032 0.00151 -2.92837 D90 0.21334 0.00001 0.00109 0.00036 0.00145 0.21479 D91 0.22608 0.00001 0.00128 0.00033 0.00161 0.22769 D92 -2.91388 0.00001 0.00118 0.00037 0.00155 -2.91234 D93 -3.14122 0.00000 -0.00004 0.00002 -0.00001 -3.14123 D94 0.00072 -0.00000 0.00002 -0.00005 -0.00002 0.00070 D95 -0.00114 -0.00000 -0.00003 0.00001 -0.00002 -0.00115 D96 3.14080 -0.00000 0.00003 -0.00006 -0.00003 3.14078 D97 3.13964 -0.00000 0.00006 -0.00004 0.00001 3.13965 D98 -0.00230 0.00000 -0.00001 0.00003 0.00002 -0.00228 D99 -0.00231 -0.00000 0.00001 -0.00003 -0.00002 -0.00233 D100 3.13893 0.00000 -0.00005 0.00004 -0.00001 3.13892 D101 -3.13077 -0.00000 -0.00002 -0.00000 -0.00002 -3.13079 D102 0.02371 -0.00000 0.00005 0.00000 0.00005 0.02376 D103 0.00920 -0.00000 0.00009 -0.00004 0.00004 0.00925 D104 -3.11950 0.00000 0.00015 -0.00004 0.00011 -3.11939 D105 3.13291 0.00000 0.00003 0.00001 0.00004 3.13295 D106 -0.00607 0.00000 0.00003 0.00000 0.00003 -0.00603 D107 -0.00709 0.00000 -0.00007 0.00005 -0.00002 -0.00711 D108 3.13712 0.00000 -0.00007 0.00004 -0.00003 3.13709 D109 -0.00515 -0.00000 -0.00005 0.00001 -0.00004 -0.00520 D110 -3.14017 0.00000 0.00002 0.00000 0.00002 -3.14015 D111 3.12375 -0.00000 -0.00011 0.00001 -0.00011 3.12364 D112 -0.01126 -0.00000 -0.00004 0.00000 -0.00004 -0.01131 D113 0.00098 -0.00000 0.00002 -0.00002 -0.00000 0.00097 D114 -3.13857 -0.00000 -0.00001 -0.00002 -0.00002 -3.13859 D115 3.13992 -0.00000 0.00002 -0.00002 0.00001 3.13993 D116 0.00038 -0.00000 -0.00001 -0.00001 -0.00002 0.00036 D117 -0.00110 0.00000 0.00000 0.00001 0.00002 -0.00108 D118 -3.13991 0.00000 0.00004 -0.00000 0.00004 -3.13988 D119 3.13392 0.00000 -0.00006 0.00002 -0.00004 3.13388 D120 -0.00489 0.00000 -0.00003 0.00000 -0.00003 -0.00492 D121 0.00318 -0.00000 0.00001 -0.00001 0.00000 0.00318 D122 -3.14120 -0.00000 -0.00002 0.00001 -0.00001 -3.14121 D123 -3.14046 0.00000 0.00004 -0.00001 0.00003 -3.14043 D124 -0.00165 -0.00000 0.00001 0.00000 0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006585 0.000006 NO RMS Displacement 0.001044 0.000004 NO Predicted change in Energy=-3.968808D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763589 -1.700358 2.596108 2 9 0 -3.549917 -1.001818 1.765666 3 9 0 -6.991517 -0.957300 -1.400417 4 8 0 -0.814751 0.237772 -1.264867 5 7 0 -2.120537 2.019128 0.701555 6 7 0 1.556089 -1.052166 0.249646 7 7 0 -1.850706 2.725855 -0.420773 8 7 0 -3.659882 3.572402 0.625247 9 7 0 8.634213 0.987741 -1.671451 10 6 0 -1.514323 -0.221854 -0.134182 11 6 0 -0.878494 -1.580237 0.288925 12 6 0 -1.368214 0.817666 1.004889 13 6 0 -2.998759 -0.432876 -0.467916 14 6 0 -0.818788 -2.561216 -0.886482 15 6 0 0.489781 -1.407651 0.897803 16 6 0 -3.943108 -0.807088 0.486665 17 6 0 -3.470712 -0.246454 -1.767179 18 6 0 2.659410 -0.983815 1.074560 19 6 0 -5.286068 -0.989625 0.207048 20 6 0 -4.809764 -0.418922 -2.100868 21 6 0 -3.204656 2.529890 1.302051 22 6 0 2.418001 -1.299797 2.383015 23 6 0 -5.695113 -0.787597 -1.101698 24 6 0 3.954593 -0.573967 0.498106 25 6 0 -2.800926 3.644790 -0.420697 26 6 0 5.152440 -0.724500 1.208105 27 6 0 3.991617 -0.019605 -0.787270 28 6 0 6.358031 -0.322423 0.656273 29 6 0 5.191789 0.383971 -1.350726 30 6 0 6.380602 0.234912 -0.627745 31 6 0 7.626906 0.651118 -1.204912 32 1 0 -1.529791 -1.997226 1.061794 33 1 0 -0.314232 1.082111 1.109128 34 1 0 -1.736598 0.429105 1.953154 35 1 0 -0.160268 -2.178326 -1.666897 36 1 0 -1.814981 -2.714056 -1.308283 37 1 0 -0.436220 -3.526412 -0.546594 38 1 0 -1.014000 1.184281 -1.365533 39 1 0 -2.757963 0.035227 -2.532347 40 1 0 -5.983038 -1.277011 0.983791 41 1 0 -5.163464 -0.271760 -3.113976 42 1 0 -3.613541 2.120787 2.214486 43 1 0 3.102898 -1.306877 3.217896 44 1 0 -2.868826 4.390756 -1.199302 45 1 0 5.152606 -1.169904 2.196631 46 1 0 3.065688 0.093091 -1.338453 47 1 0 7.280691 -0.443768 1.212097 48 1 0 5.211810 0.814819 -2.345295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447913 0.000000 3 F 8.755913 4.676609 0.000000 4 O 4.599416 4.266362 6.292775 0.000000 5 N 5.073666 3.507360 6.083080 2.957215 0.000000 6 N 2.560096 5.326552 8.705933 3.094926 4.811927 7 N 5.960492 4.643639 6.399474 2.824227 1.353474 8 N 7.159147 4.715520 5.976730 4.773579 2.188165 9 N 9.347976 12.815036 15.748653 9.487396 11.061625 10 C 3.850888 2.891611 5.669558 1.406806 2.467378 11 C 2.834424 3.106740 6.372674 2.392381 3.829929 12 C 3.662923 2.940941 6.368481 2.407154 1.449659 13 C 5.014979 2.369886 4.133606 2.419667 2.855042 14 C 3.920896 4.113962 6.398379 2.824451 5.019558 15 C 1.744961 4.151752 7.839289 3.014358 4.312201 16 C 5.234565 1.352169 3.588376 3.734463 3.369783 17 C 6.251513 3.613563 3.610525 2.746073 3.612544 18 C 2.534300 6.247695 9.963263 4.362910 5.657269 19 C 6.543020 2.333165 2.343831 4.864742 4.395193 20 C 7.400400 4.108171 2.353833 4.134038 4.585805 21 C 5.942773 3.578701 5.814133 4.189811 1.340443 22 C 1.715499 6.007159 10.147448 5.110953 5.868636 23 C 7.498116 3.587413 1.341154 4.989583 4.889481 24 C 3.981567 7.622824 11.116144 5.149139 6.608534 25 C 7.097710 5.189618 6.300805 4.033025 2.089296 26 C 4.705408 8.724609 12.423135 6.530615 7.789755 27 C 4.969139 8.022280 11.040130 4.836891 6.612976 28 C 6.079428 9.992986 13.521963 7.446704 8.796080 29 C 6.287358 9.383482 12.257015 6.008932 7.768893 30 C 6.759388 10.289467 13.447377 7.223505 8.787480 31 C 8.190380 11.682377 14.707941 8.451984 10.025902 32 H 2.775220 2.359488 6.080656 3.304519 4.075518 33 H 3.333908 3.904288 7.419107 2.568906 2.075296 34 H 3.346481 2.317503 6.386136 3.352920 2.059631 35 H 4.388072 4.965519 6.944630 2.535252 5.202964 36 H 4.787575 3.923127 5.467285 3.116991 5.151295 37 H 3.827609 4.627660 7.092339 3.850751 5.928559 38 H 5.213019 4.584137 6.349669 0.972478 2.488824 39 H 6.458687 4.491723 4.493257 2.328863 3.847115 40 H 6.949516 2.570436 2.608388 5.836285 5.085579 41 H 8.353197 5.191090 2.597697 4.752907 5.391275 42 H 5.822891 3.155337 5.826909 4.846119 2.127994 43 H 2.452308 6.816303 11.106225 6.150534 6.684201 44 H 8.043708 6.191508 6.755645 4.633660 3.130146 45 H 4.438968 8.714809 12.667426 7.040800 8.081075 46 H 4.898661 7.389223 10.112098 3.883832 5.896454 47 H 6.779906 10.859095 14.518432 8.493293 9.731885 48 H 7.108463 9.847235 12.367473 6.149776 8.031000 6 7 8 9 10 6 N 0.000000 7 N 5.131195 0.000000 8 N 6.980978 2.254754 0.000000 9 N 7.612599 10.701344 12.771063 0.000000 10 C 3.203775 2.980651 4.424538 10.335332 0.000000 11 C 2.491505 4.471163 5.865059 10.046352 1.558365 12 C 3.552212 2.430329 3.603393 10.355687 1.549011 13 C 4.652425 3.361225 4.204086 11.781030 1.536053 14 C 3.034479 5.406927 6.926645 10.127709 2.553887 15 C 1.297494 4.929745 6.488059 8.869653 2.547064 16 C 5.509756 4.205148 4.390826 12.886732 2.574286 17 C 5.475900 3.643054 4.510337 12.168056 2.548478 18 C 1.379302 6.028169 7.803489 6.864829 4.411541 19 C 6.842576 5.099085 4.861220 14.184956 3.864191 20 C 6.815423 4.633396 4.968359 13.524186 3.842736 21 C 6.050072 2.199933 1.323679 12.303607 3.534415 22 C 2.314190 6.502996 7.985532 7.766132 4.791807 23 C 7.380790 5.252378 5.112152 14.450122 4.328413 24 C 2.458298 6.740523 8.671145 5.389318 5.516594 25 C 6.441610 1.321878 1.355376 11.806214 4.085141 26 C 3.736275 7.975102 9.821411 4.831807 6.819099 27 C 2.841333 6.465649 8.569898 4.832206 5.548226 28 C 4.874066 8.822437 10.748451 3.509392 7.912578 29 C 4.223978 7.479704 9.613669 3.509656 6.842437 30 C 5.069744 8.602445 10.654583 2.595157 7.923514 31 C 6.470838 9.733681 11.801482 1.160017 9.245032 32 H 3.327969 4.960694 5.979014 10.940184 2.140688 33 H 2.965122 2.720890 4.198698 9.370976 2.164801 34 H 3.992229 3.305089 3.916972 11.000161 2.197756 35 H 2.808425 5.334922 7.111405 9.347026 2.830275 36 H 4.068555 5.511949 6.830940 11.091477 2.771277 37 H 3.274933 6.411509 7.884058 10.193902 3.500356 38 H 3.770392 1.992259 4.082525 9.655062 1.934881 39 H 5.247185 3.538550 4.826537 11.464296 2.713655 40 H 7.578124 5.922154 5.389102 15.028088 4.725742 41 H 7.554824 5.216646 5.569571 13.929935 4.711463 42 H 6.375995 3.227737 2.152908 12.899294 3.925676 43 H 3.356785 7.351261 8.732948 7.730875 5.807963 44 H 7.162731 2.101088 2.150454 12.005137 4.923955 45 H 4.091399 8.430547 10.130086 5.633744 7.125969 46 H 2.472359 5.651948 7.822724 5.649757 4.746152 47 H 5.836740 9.802816 11.669197 3.492290 8.900224 48 H 4.856300 7.565380 9.753733 3.492393 7.155737 11 12 13 14 15 11 C 0.000000 12 C 2.549974 0.000000 13 C 2.526810 2.528179 0.000000 14 C 1.532145 3.911010 3.075272 0.000000 15 C 1.507546 2.900973 3.871083 2.495343 0.000000 16 C 3.166815 3.088440 1.393935 3.837170 4.492239 17 C 3.567371 3.638297 1.394839 3.628560 4.912841 18 C 3.672834 4.412702 5.890471 4.293221 2.217695 19 C 4.447723 4.387760 2.448945 4.860278 5.832008 20 C 4.744960 4.797827 2.438537 4.689567 6.168856 21 C 4.830175 2.528346 3.457334 6.033357 5.414472 22 C 3.915449 4.551736 6.182285 4.770492 2.436293 23 C 5.075621 5.073129 2.792460 5.193322 6.529578 24 C 4.941160 5.525010 7.021553 5.352701 3.586044 25 C 5.612506 3.475283 4.082736 6.531489 6.172062 26 C 6.160304 6.703618 8.326832 6.589111 4.722645 27 C 5.226065 5.713199 7.009860 5.441474 4.126621 28 C 7.354206 7.817685 9.424730 7.674570 5.972639 29 C 6.587481 6.983598 8.278386 6.709448 5.511322 30 C 7.538536 7.940355 9.404461 7.727645 6.302942 31 C 8.919212 9.264078 10.706212 9.041584 7.720007 32 H 1.093341 2.820100 2.635350 2.149277 2.110252 33 H 2.842397 1.091638 3.462505 4.184599 2.624882 34 H 2.746536 1.088987 2.863154 4.224681 3.073142 35 H 2.167671 4.192081 3.541353 1.090551 2.755755 36 H 2.171089 4.245401 2.703946 1.092555 3.447526 37 H 2.163630 4.706031 4.017805 1.092468 2.726336 38 H 3.224617 2.424618 2.712965 3.781051 3.755284 39 H 3.755224 3.880162 2.130488 3.634665 4.939197 40 H 5.160538 5.068010 3.424316 5.640619 6.474709 41 H 5.626083 5.705771 3.422504 5.392545 7.024513 42 H 4.988572 2.864044 3.754256 6.272783 5.569630 43 H 4.950261 5.422354 7.181874 5.813683 3.495908 44 H 6.467534 4.458393 4.880496 7.254683 7.021368 45 H 6.338918 6.920388 8.607425 6.862863 4.846176 46 H 4.583117 5.067124 6.149145 4.726392 3.726709 47 H 8.289518 8.742866 10.415837 8.630712 6.866172 48 H 7.054588 7.383797 8.514384 7.063559 6.144478 16 17 18 19 20 16 C 0.000000 17 C 2.370080 0.000000 18 C 6.630995 6.796880 0.000000 19 C 1.383853 2.783055 7.992699 0.000000 20 C 2.756283 1.390739 8.135785 2.424674 0.000000 21 C 3.513628 4.147172 6.839967 4.233001 4.780347 22 C 6.656021 7.280836 1.367543 8.011475 8.551124 23 C 2.364910 2.384044 8.635546 1.385983 1.384957 24 C 7.901149 7.770066 1.475728 9.254583 9.142901 25 C 4.684774 4.171739 7.312664 5.296018 4.834476 26 C 9.124488 9.134527 2.510035 10.489751 10.501818 27 C 8.074832 7.529810 2.484128 9.381101 8.907823 28 C 10.313929 10.123393 3.780503 11.671847 11.503512 29 C 9.393666 8.695389 3.763747 10.681710 10.061730 30 C 10.435835 9.928665 4.269708 11.760424 11.305833 31 C 11.783591 11.148045 5.704825 13.093151 12.514731 32 H 2.751599 3.851683 4.310055 3.981893 4.822001 33 H 4.138269 4.472313 3.621021 5.461227 5.724245 34 H 2.923602 4.159857 4.700336 4.202431 5.157383 35 H 4.563770 3.834218 4.110113 5.585563 4.990154 36 H 3.374506 3.006841 5.356478 4.161530 3.855457 37 H 4.556382 4.632073 4.321558 5.524880 5.585709 38 H 3.996981 2.871193 4.914127 5.044744 4.185546 39 H 3.350896 1.082977 6.587576 3.865996 2.145300 40 H 2.151576 3.865445 8.647897 1.082445 3.409987 41 H 3.839331 2.163310 8.902146 3.399935 1.083119 42 H 3.415616 4.634424 7.091397 4.062244 5.148141 43 H 7.573349 8.317921 2.212450 8.918555 9.575381 44 H 5.569035 4.710463 8.038523 6.063776 5.264320 45 H 9.262161 9.535521 2.740383 10.628117 10.875720 46 H 7.298260 6.559239 2.673466 8.562282 7.928819 47 H 11.253085 11.158301 4.654762 12.618698 12.536166 48 H 9.719213 8.766225 4.630901 10.953352 10.100188 21 22 23 24 25 21 C 0.000000 22 C 6.888342 0.000000 23 C 4.794383 8.844671 0.000000 24 C 7.844431 2.537878 9.783754 0.000000 25 C 2.091378 7.716667 5.337241 8.017428 0.000000 26 C 8.968887 3.031259 11.090924 1.400571 9.219530 27 C 7.915272 3.763756 9.722213 1.400313 7.726630 28 C 9.999885 4.411432 12.189551 2.421737 10.039181 29 C 9.063249 4.946695 10.952590 2.422081 8.682246 30 C 10.043316 5.207898 12.128192 2.794162 9.796458 31 C 11.275522 6.619062 13.399879 4.229301 10.877351 32 H 4.832978 4.221030 4.847041 5.694022 5.970420 33 H 3.238492 3.842053 6.110437 4.619395 3.884757 34 H 2.644320 4.520462 5.146099 5.959276 4.136254 35 H 6.344308 4.880683 5.734814 4.918667 6.514198 36 H 6.020300 5.791714 4.336974 6.413346 6.495754 37 H 6.910899 4.656931 5.955267 5.393289 7.552075 38 H 3.704813 5.656933 5.086328 5.590304 3.184325 39 H 4.596247 7.261796 3.369073 7.390072 4.182088 40 H 4.723684 8.516796 2.161409 9.974301 6.026820 41 H 5.584573 9.420848 2.144295 9.812106 5.307984 42 H 1.080320 6.936015 4.877368 8.214884 3.150733 43 H 7.627351 1.079889 9.814966 2.942753 8.521356 44 H 3.135661 8.553708 5.900235 8.607480 1.080417 45 H 9.183277 2.744025 11.344521 2.162259 9.658693 46 H 7.226857 4.026034 8.808138 2.146640 6.919104 47 H 10.899231 5.074405 13.184968 3.404360 11.000970 48 H 9.331747 5.885056 11.093929 3.405033 8.713022 26 27 28 29 30 26 C 0.000000 27 C 2.413692 0.000000 28 C 1.385509 2.788446 0.000000 29 C 2.788884 1.385918 2.426347 0.000000 30 C 2.408152 2.407794 1.399941 1.399355 0.000000 31 C 3.719942 3.720164 2.453944 2.454063 1.435140 32 H 6.803929 6.149470 8.073856 7.527947 8.391144 33 H 5.758311 4.832229 6.833512 6.070794 6.968161 34 H 7.024581 6.365824 8.232236 7.675950 8.519840 35 H 6.213221 4.761509 7.164476 5.942208 7.048867 36 H 7.670430 6.422469 8.739424 7.661227 8.736540 37 H 6.493289 5.653438 7.607515 6.900160 7.786090 38 H 6.949248 5.180728 7.791323 6.257199 7.491713 39 H 8.783088 6.971738 9.664190 8.044651 9.337063 40 H 11.151433 10.208403 12.382266 11.536273 12.559560 41 H 11.193892 9.449479 12.122796 10.524747 11.819624 42 H 9.270970 8.451642 10.384102 9.657179 10.560194 43 H 2.929000 4.299795 4.257575 5.300446 5.282935 44 H 9.813366 8.166195 10.525783 9.002820 10.156260 45 H 1.084235 3.402167 2.131660 3.872957 3.385052 46 H 3.392337 1.083443 3.871835 2.145942 3.393210 47 H 2.146691 3.872388 1.083958 3.408331 2.157727 48 H 3.872942 2.147691 3.408307 1.084066 2.156929 31 32 33 34 35 31 C 0.000000 32 H 9.797796 0.000000 33 H 8.282645 3.310913 0.000000 34 H 9.884224 2.593140 1.778179 0.000000 35 H 8.298148 3.058455 4.284911 4.731626 0.000000 36 H 10.024187 2.492477 4.744155 4.530186 1.775863 37 H 9.104897 2.474110 4.898447 4.856526 1.774420 38 H 8.658830 4.034841 2.573725 3.479385 3.482356 39 H 10.487464 4.307798 4.508672 4.617148 3.520915 40 H 13.919005 4.511785 6.141379 4.677901 6.460895 41 H 12.964945 5.798091 6.571348 6.157145 5.546260 42 H 11.840603 4.756968 3.631268 2.540275 6.743338 43 H 6.622811 5.156275 4.672360 5.294707 5.938760 44 H 11.142052 6.907379 4.775136 5.187928 7.120938 45 H 4.583533 6.828378 6.011701 7.076527 6.646081 46 H 4.597167 5.590084 4.288667 5.831769 3.959040 47 H 2.675925 8.947649 7.747372 9.089696 8.164874 48 H 2.675810 8.060089 6.522394 8.179597 6.186951 36 37 38 39 40 36 H 0.000000 37 H 1.772308 0.000000 38 H 3.980186 4.816131 0.000000 39 H 3.153745 4.692439 2.392318 0.000000 40 H 4.969044 6.178113 6.022343 4.948364 0.000000 41 H 4.520804 6.287372 4.732352 2.493786 4.298130 42 H 6.246634 7.043422 4.522300 5.254903 4.321361 43 H 6.830226 5.623440 6.645490 8.319629 9.356622 44 H 7.183371 8.308138 3.708031 4.556306 6.825525 45 H 7.950855 6.656830 7.500549 9.294766 11.202010 46 H 5.630446 5.098157 4.223184 5.945051 9.441898 47 H 9.707615 8.493904 8.837230 10.724965 13.291838 48 H 7.931214 7.347235 6.313252 8.009996 11.865210 41 42 43 44 45 41 H 0.000000 42 H 6.043099 0.000000 43 H 10.464072 7.606988 0.000000 44 H 5.538086 4.166691 9.361418 0.000000 45 H 11.637461 9.363456 2.294133 10.334247 0.000000 46 H 8.426419 7.832435 4.766718 7.328556 4.295020 47 H 13.175792 11.236816 4.714036 11.497833 2.454654 48 H 10.460298 10.019181 6.316501 8.910516 4.956987 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.477996 4.303411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833699 0.0627017 0.0596555 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8254542376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7833415557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000030 0.000067 -0.000019 Rot= 1.000000 0.000018 0.000005 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1376 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1297 820. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642301 A.U. after 7 cycles NFock= 7 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 0.000002738 -0.000006803 -0.000006133 2 9 0.000002037 -0.000002424 0.000002850 3 9 -0.000011850 0.000001311 -0.000003696 4 8 -0.000007529 0.000004516 -0.000003325 5 7 -0.000006182 0.000019152 0.000024510 6 7 -0.000005677 -0.000006832 0.000000048 7 7 -0.000003010 -0.000001569 0.000002125 8 7 -0.000000163 -0.000002221 0.000002099 9 7 -0.000008964 0.000010443 0.000011310 10 6 -0.000002860 -0.000006829 0.000004627 11 6 -0.000000648 0.000011856 -0.000004853 12 6 -0.000002083 -0.000011697 -0.000011023 13 6 -0.000000914 -0.000004072 0.000016216 14 6 -0.000001168 0.000005358 0.000002965 15 6 0.000002864 0.000001730 -0.000005349 16 6 0.000018073 0.000003080 -0.000010570 17 6 -0.000002613 0.000003574 -0.000006305 18 6 0.000012832 -0.000001095 0.000005959 19 6 -0.000022510 -0.000000555 -0.000016924 20 6 0.000001195 0.000003010 -0.000002074 21 6 0.000001053 -0.000016584 -0.000001464 22 6 -0.000003381 0.000001432 -0.000005201 23 6 0.000016673 -0.000000779 0.000020753 24 6 -0.000000806 -0.000003592 -0.000005555 25 6 0.000011040 0.000002638 0.000001480 26 6 -0.000006013 -0.000003070 -0.000009376 27 6 -0.000000446 -0.000002312 0.000014652 28 6 -0.000002633 0.000004777 -0.000014037 29 6 0.000004323 0.000003786 -0.000001793 30 6 -0.000004551 0.000005949 0.000016921 31 6 0.000016292 -0.000015447 -0.000026024 32 1 -0.000002067 -0.000006801 0.000001741 33 1 0.000001667 -0.000000260 -0.000001964 34 1 0.000001234 0.000000645 0.000002584 35 1 -0.000001826 0.000001318 -0.000002538 36 1 -0.000002660 -0.000000306 -0.000005553 37 1 0.000001921 -0.000000998 -0.000006315 38 1 0.000008042 0.000002560 0.000003191 39 1 -0.000002623 0.000004125 0.000002024 40 1 0.000004252 -0.000000449 0.000001334 41 1 0.000000675 0.000004285 0.000002584 42 1 0.000000772 -0.000001631 0.000006698 43 1 0.000001359 -0.000002019 -0.000002786 44 1 -0.000002541 0.000003217 0.000007521 45 1 -0.000000424 -0.000005294 0.000001973 46 1 -0.000002840 0.000002574 -0.000003375 47 1 -0.000000115 -0.000001142 -0.000001430 48 1 0.000000058 0.000003444 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026024 RMS 0.000007469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023809 RMS 0.000003488 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= -3.23D-08 DEPred=-3.97D-08 R= 8.14D-01 Trust test= 8.14D-01 RLast= 3.63D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00337 0.00530 0.00696 0.00752 Eigenvalues --- 0.00853 0.00953 0.01269 0.01493 0.01648 Eigenvalues --- 0.01688 0.01752 0.01818 0.01998 0.02089 Eigenvalues --- 0.02098 0.02151 0.02159 0.02172 0.02189 Eigenvalues --- 0.02194 0.02204 0.02213 0.02216 0.02218 Eigenvalues --- 0.02244 0.02250 0.02277 0.02286 0.02295 Eigenvalues --- 0.02382 0.02424 0.02496 0.02501 0.02676 Eigenvalues --- 0.02868 0.03815 0.04403 0.04912 0.05086 Eigenvalues --- 0.05461 0.05611 0.05687 0.05897 0.06453 Eigenvalues --- 0.07196 0.07630 0.08299 0.09283 0.12718 Eigenvalues --- 0.14738 0.15786 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16073 0.16120 0.16277 0.17022 Eigenvalues --- 0.17581 0.19082 0.20421 0.21956 0.22339 Eigenvalues --- 0.22766 0.23095 0.23501 0.23737 0.24097 Eigenvalues --- 0.24295 0.24513 0.24773 0.24977 0.24993 Eigenvalues --- 0.25026 0.25200 0.25773 0.25870 0.26964 Eigenvalues --- 0.27649 0.28738 0.28952 0.29445 0.30430 Eigenvalues --- 0.31402 0.32421 0.32833 0.33641 0.34501 Eigenvalues --- 0.34533 0.34626 0.34659 0.34873 0.35136 Eigenvalues --- 0.35382 0.35490 0.35494 0.35589 0.35631 Eigenvalues --- 0.35677 0.35765 0.35859 0.35976 0.36049 Eigenvalues --- 0.36482 0.39412 0.40529 0.41966 0.42588 Eigenvalues --- 0.43043 0.43550 0.44870 0.45839 0.46559 Eigenvalues --- 0.46714 0.46878 0.47538 0.47651 0.47780 Eigenvalues --- 0.48264 0.48461 0.49440 0.49778 0.52510 Eigenvalues --- 0.52885 0.53360 0.54967 0.56748 0.61360 Eigenvalues --- 0.62907 0.66035 1.29053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.67219722D-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: 1.28712 0.06553 -0.51369 0.16105 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056090 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00004 -0.00000 0.00003 3.29753 R2 3.24182 -0.00000 -0.00002 0.00000 -0.00002 3.24181 R3 2.55523 0.00000 0.00001 0.00001 0.00001 2.55524 R4 2.53441 0.00001 -0.00001 0.00001 0.00001 2.53442 R5 2.65848 0.00000 -0.00002 0.00001 -0.00001 2.65847 R6 1.83772 -0.00000 -0.00001 0.00000 -0.00001 1.83771 R7 2.55770 0.00000 -0.00002 0.00000 -0.00002 2.55768 R8 2.73946 0.00000 -0.00001 0.00001 0.00001 2.73947 R9 2.53307 -0.00001 -0.00000 -0.00001 -0.00001 2.53306 R10 2.45191 -0.00000 0.00001 -0.00001 -0.00000 2.45191 R11 2.60650 0.00001 0.00002 0.00001 0.00003 2.60653 R12 2.49799 -0.00001 -0.00000 -0.00001 -0.00001 2.49798 R13 2.50139 0.00000 0.00002 -0.00000 0.00001 2.50140 R14 2.56129 0.00000 0.00002 0.00000 0.00002 2.56131 R15 2.19211 -0.00001 0.00001 -0.00001 0.00000 2.19212 R16 2.94488 -0.00000 0.00001 -0.00002 -0.00001 2.94488 R17 2.92721 -0.00000 -0.00002 0.00001 -0.00001 2.92720 R18 2.90272 -0.00000 -0.00001 0.00001 -0.00000 2.90272 R19 2.89533 -0.00000 -0.00002 0.00000 -0.00002 2.89532 R20 2.84885 0.00000 -0.00001 0.00000 -0.00001 2.84884 R21 2.06611 0.00001 -0.00001 0.00001 0.00000 2.06612 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05788 R24 2.63416 -0.00001 -0.00002 -0.00002 -0.00003 2.63412 R25 2.63586 0.00000 0.00001 0.00001 0.00003 2.63589 R26 2.06084 -0.00000 0.00001 -0.00000 0.00001 2.06085 R27 2.06463 0.00000 -0.00000 0.00001 0.00000 2.06463 R28 2.06446 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61510 0.00001 0.00000 0.00002 0.00002 2.61512 R30 2.62812 -0.00000 -0.00001 -0.00000 -0.00002 2.62810 R31 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R32 2.58428 -0.00001 -0.00001 -0.00001 -0.00002 2.58426 R33 2.78872 -0.00001 -0.00002 -0.00001 -0.00002 2.78870 R34 2.61913 -0.00001 -0.00000 -0.00002 -0.00003 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61719 0.00000 0.00001 0.00000 0.00002 2.61721 R37 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64669 -0.00001 0.00000 -0.00001 -0.00001 2.64668 R41 2.64621 -0.00001 -0.00001 -0.00001 -0.00002 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61823 0.00000 0.00002 0.00000 0.00002 2.61825 R44 2.04891 0.00001 -0.00001 0.00001 0.00000 2.04891 R45 2.61900 0.00001 0.00000 0.00001 0.00001 2.61901 R46 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R47 2.64550 -0.00001 -0.00001 -0.00001 -0.00002 2.64548 R48 2.04838 0.00000 -0.00001 0.00000 -0.00001 2.04838 R49 2.64440 -0.00000 0.00001 -0.00000 0.00001 2.64441 R50 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04858 R51 2.71202 0.00001 -0.00001 0.00002 0.00001 2.71203 A1 1.56206 0.00000 -0.00001 0.00001 -0.00000 1.56206 A2 1.87476 0.00001 -0.00001 0.00003 0.00003 1.87478 A3 2.09764 -0.00001 -0.00000 -0.00002 -0.00003 2.09761 A4 1.91108 0.00000 0.00001 0.00001 0.00002 1.91110 A5 2.26763 0.00000 0.00001 0.00001 0.00002 2.26765 A6 1.95218 0.00000 -0.00002 0.00001 -0.00001 1.95216 A7 1.79224 0.00000 0.00000 -0.00000 -0.00000 1.79223 A8 1.79127 0.00000 -0.00002 0.00001 -0.00001 1.79126 A9 1.87561 0.00000 0.00003 -0.00003 -0.00000 1.87560 A10 1.90166 -0.00000 0.00000 0.00001 0.00001 1.90167 A11 1.92925 0.00000 -0.00004 0.00004 0.00000 1.92925 A12 1.92498 0.00000 -0.00001 -0.00002 -0.00004 1.92495 A13 1.91085 -0.00000 -0.00000 -0.00002 -0.00002 1.91083 A14 1.92103 0.00000 0.00003 0.00002 0.00004 1.92107 A15 1.94519 -0.00000 0.00003 -0.00001 0.00002 1.94521 A16 1.96079 0.00000 0.00000 -0.00001 -0.00000 1.96079 A17 1.85597 0.00000 -0.00002 0.00002 0.00000 1.85597 A18 1.92600 0.00000 -0.00003 0.00001 -0.00002 1.92598 A19 1.89792 -0.00000 -0.00000 -0.00001 -0.00001 1.89791 A20 1.87426 -0.00000 0.00003 -0.00002 0.00001 1.87427 A21 1.93197 0.00001 -0.00004 0.00007 0.00003 1.93199 A22 1.89681 -0.00000 -0.00001 -0.00002 -0.00003 1.89678 A23 1.87797 -0.00000 0.00005 -0.00004 0.00001 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94870 -0.00000 0.00001 -0.00001 0.00000 1.94870 A26 1.90699 0.00000 -0.00000 -0.00000 -0.00001 1.90699 A27 2.14456 -0.00000 0.00006 -0.00001 0.00005 2.14461 A28 2.10715 0.00000 -0.00004 0.00001 -0.00003 2.10712 A29 2.03146 -0.00000 -0.00002 -0.00001 -0.00003 2.03143 A30 1.92595 -0.00000 0.00002 -0.00000 0.00001 1.92596 A31 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A32 1.91840 0.00000 -0.00001 0.00001 -0.00000 1.91840 A33 1.90014 -0.00000 -0.00000 -0.00001 -0.00001 1.90013 A34 1.89798 -0.00000 0.00000 -0.00001 -0.00001 1.89797 A35 1.89212 -0.00000 -0.00000 -0.00000 -0.00001 1.89211 A36 1.98580 -0.00000 0.00001 -0.00001 -0.00000 1.98580 A37 2.11332 -0.00000 -0.00002 -0.00001 -0.00003 2.11329 A38 2.18402 0.00001 0.00001 0.00002 0.00003 2.18405 A39 2.08222 -0.00000 0.00000 -0.00001 -0.00000 2.08221 A40 2.04240 -0.00000 -0.00002 -0.00000 -0.00002 2.04238 A41 2.15855 0.00000 0.00002 0.00001 0.00003 2.15857 A42 2.13259 -0.00000 0.00001 -0.00000 0.00001 2.13259 A43 2.06032 0.00000 -0.00000 0.00000 0.00000 2.06032 A44 2.09025 -0.00000 -0.00001 -0.00000 -0.00001 2.09025 A45 2.00377 -0.00000 0.00001 -0.00001 0.00000 2.00377 A46 2.07395 0.00000 -0.00000 0.00001 0.00001 2.07396 A47 2.20539 0.00000 -0.00001 0.00000 -0.00001 2.20538 A48 2.04652 -0.00000 -0.00000 -0.00001 -0.00001 2.04651 A49 2.11167 -0.00000 0.00000 -0.00002 -0.00002 2.11166 A50 2.12500 0.00000 -0.00000 0.00002 0.00002 2.12502 A51 2.06623 0.00000 0.00000 0.00000 0.00001 2.06624 A52 2.11999 -0.00000 -0.00000 -0.00000 -0.00001 2.11998 A53 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A54 1.92751 -0.00000 0.00001 -0.00002 -0.00001 1.92750 A55 2.14145 0.00000 -0.00005 0.00001 -0.00003 2.14142 A56 2.21421 0.00000 0.00004 0.00000 0.00004 2.21425 A57 1.92095 0.00000 0.00001 0.00000 0.00001 1.92096 A58 2.11073 0.00000 -0.00000 0.00001 0.00001 2.11074 A59 2.25141 -0.00000 -0.00001 -0.00001 -0.00002 2.25138 A60 2.06821 0.00000 0.00001 0.00001 0.00002 2.06823 A61 2.08395 -0.00000 -0.00000 -0.00001 -0.00001 2.08394 A62 2.13102 0.00000 -0.00001 0.00000 -0.00001 2.13101 A63 2.12087 -0.00000 0.00001 -0.00001 -0.00000 2.12087 A64 2.08485 0.00000 -0.00001 0.00002 0.00000 2.08485 A65 2.07746 -0.00000 0.00001 -0.00000 0.00000 2.07746 A66 2.00256 -0.00000 0.00001 -0.00001 0.00000 2.00256 A67 2.12364 0.00001 -0.00001 0.00002 0.00001 2.12366 A68 2.15697 -0.00000 -0.00000 -0.00001 -0.00001 2.15695 A69 2.10726 0.00000 -0.00001 -0.00000 -0.00001 2.10725 A70 2.10188 -0.00000 -0.00001 -0.00000 -0.00001 2.10187 A71 2.07397 0.00000 0.00001 0.00000 0.00002 2.07399 A72 2.10757 0.00000 0.00001 0.00000 0.00001 2.10758 A73 2.07780 0.00000 -0.00000 0.00001 0.00000 2.07780 A74 2.09782 -0.00000 -0.00001 -0.00001 -0.00002 2.09780 A75 2.08848 0.00000 -0.00001 0.00001 -0.00000 2.08848 A76 2.09895 -0.00000 0.00000 -0.00001 -0.00001 2.09895 A77 2.09573 -0.00000 0.00001 -0.00000 0.00001 2.09574 A78 2.08819 0.00000 -0.00002 0.00000 -0.00002 2.08817 A79 2.09985 0.00000 0.00001 0.00000 0.00001 2.09987 A80 2.09514 -0.00000 0.00001 -0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00002 -0.00001 0.00001 2.09739 A82 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A84 3.14169 -0.00001 0.00008 -0.00014 -0.00006 3.14163 A85 3.14139 -0.00002 0.00004 -0.00078 -0.00075 3.14064 D1 0.00683 0.00000 0.00005 -0.00004 0.00001 0.00684 D2 3.13870 0.00000 0.00001 0.00002 0.00002 3.13873 D3 -0.00522 -0.00000 -0.00005 0.00001 -0.00004 -0.00525 D4 3.12271 -0.00000 -0.00005 -0.00001 -0.00007 3.12264 D5 -2.84439 0.00000 0.00005 0.00023 0.00028 -2.84410 D6 -0.75862 0.00000 0.00005 0.00019 0.00024 -0.75838 D7 1.35447 0.00001 0.00006 0.00025 0.00031 1.35478 D8 3.03789 0.00000 0.00022 -0.00016 0.00007 3.03795 D9 0.00966 0.00000 0.00009 -0.00015 -0.00005 0.00961 D10 -1.02721 -0.00000 0.00008 -0.00028 -0.00020 -1.02741 D11 1.05929 -0.00000 0.00005 -0.00026 -0.00021 1.05908 D12 3.12231 -0.00000 0.00007 -0.00029 -0.00022 3.12209 D13 1.97487 -0.00000 0.00024 -0.00030 -0.00005 1.97482 D14 -2.22181 -0.00000 0.00021 -0.00027 -0.00006 -2.22187 D15 -0.15879 -0.00001 0.00023 -0.00031 -0.00008 -0.15887 D16 -0.01583 -0.00000 -0.00011 0.00020 0.00009 -0.01574 D17 3.13223 -0.00000 -0.00010 0.00008 -0.00003 3.13220 D18 -3.02956 0.00000 -0.00026 0.00021 -0.00005 -3.02960 D19 0.11849 0.00000 -0.00025 0.00009 -0.00016 0.11834 D20 -0.00637 -0.00000 -0.00004 0.00006 0.00002 -0.00635 D21 -3.13778 -0.00000 0.00001 -0.00000 0.00001 -3.13777 D22 0.00223 -0.00000 -0.00000 -0.00005 -0.00005 0.00218 D23 -3.12653 -0.00000 0.00004 -0.00004 0.00001 -3.12653 D24 -0.00064 -0.00000 -0.00005 0.00005 0.00000 -0.00064 D25 3.13563 -0.00000 -0.00003 0.00006 0.00003 3.13566 D26 0.01427 -0.00000 0.00008 -0.00015 -0.00008 0.01419 D27 -3.13412 -0.00000 0.00007 -0.00003 0.00004 -3.13408 D28 -0.00844 0.00000 -0.00002 0.00006 0.00004 -0.00840 D29 3.13858 -0.00000 -0.00003 0.00005 0.00002 3.13860 D30 -0.92188 -0.00000 -0.00003 0.00004 0.00001 -0.92187 D31 1.24997 -0.00000 -0.00005 0.00004 -0.00000 1.24997 D32 -2.98759 -0.00000 -0.00003 0.00003 0.00001 -2.98758 D33 -2.99269 -0.00000 -0.00004 0.00006 0.00001 -2.99267 D34 -0.82084 0.00000 -0.00006 0.00006 0.00000 -0.82083 D35 1.22479 0.00000 -0.00004 0.00005 0.00002 1.22480 D36 1.17417 -0.00000 -0.00007 0.00006 -0.00000 1.17417 D37 -2.93717 0.00000 -0.00008 0.00007 -0.00002 -2.93718 D38 -0.89154 0.00000 -0.00006 0.00006 -0.00000 -0.89154 D39 1.23004 -0.00000 0.00000 -0.00004 -0.00004 1.23000 D40 -0.85418 0.00000 0.00004 -0.00006 -0.00001 -0.85419 D41 -2.96138 0.00000 0.00004 -0.00005 -0.00000 -2.96139 D42 -2.99833 0.00000 0.00003 -0.00009 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-0.00012 -0.00018 -3.12417 D61 1.05676 0.00000 -0.00006 -0.00012 -0.00018 1.05658 D62 -1.03082 -0.00000 -0.00005 -0.00013 -0.00019 -1.03101 D63 1.92967 0.00000 0.00014 -0.00004 0.00010 1.92977 D64 -1.22281 0.00000 0.00009 0.00002 0.00012 -1.22269 D65 -2.17110 0.00000 0.00016 -0.00004 0.00011 -2.17098 D66 0.95961 -0.00000 0.00011 0.00002 0.00013 0.95974 D67 -0.10503 -0.00000 0.00015 -0.00005 0.00010 -0.10493 D68 3.02569 -0.00000 0.00010 0.00001 0.00011 3.02580 D69 -0.00472 0.00000 0.00006 0.00004 0.00010 -0.00462 D70 3.13075 0.00000 0.00007 0.00001 0.00008 3.13083 D71 -3.14004 0.00000 -0.00002 0.00005 0.00003 -3.14001 D72 -0.00456 0.00000 -0.00000 0.00001 0.00000 -0.00456 D73 -3.13264 -0.00000 -0.00007 -0.00002 -0.00009 -3.13273 D74 0.01637 -0.00000 -0.00008 -0.00003 -0.00010 0.01626 D75 0.00281 -0.00000 0.00001 -0.00002 -0.00001 0.00280 D76 -3.13136 -0.00000 -0.00000 -0.00003 -0.00003 -3.13139 D77 3.13848 0.00000 0.00002 -0.00003 -0.00001 3.13848 D78 -0.00161 0.00000 0.00002 -0.00002 -0.00000 -0.00161 D79 0.00288 0.00000 0.00000 0.00001 0.00002 0.00290 D80 -3.13721 0.00000 0.00000 0.00002 0.00002 -3.13719 D81 0.00043 0.00000 -0.00001 0.00002 0.00000 0.00044 D82 -3.14077 -0.00000 0.00001 -0.00000 0.00001 -3.14076 D83 3.13448 0.00000 -0.00000 0.00002 0.00002 3.13450 D84 -0.00672 0.00000 0.00002 0.00001 0.00003 -0.00669 D85 0.00292 0.00000 0.00004 0.00002 0.00006 0.00298 D86 -3.12358 0.00000 0.00005 0.00004 0.00009 -3.12349 D87 3.13056 0.00000 -0.00001 0.00000 -0.00001 3.13055 D88 0.00405 0.00000 -0.00000 0.00003 0.00003 0.00408 D89 -2.92837 0.00000 0.00068 0.00018 0.00086 -2.92751 D90 0.21479 0.00000 0.00063 0.00024 0.00086 0.21566 D91 0.22769 0.00000 0.00073 0.00019 0.00092 0.22861 D92 -2.91234 0.00000 0.00068 0.00025 0.00093 -2.91141 D93 -3.14123 0.00000 -0.00001 0.00001 -0.00000 -3.14123 D94 0.00070 -0.00000 -0.00001 -0.00001 -0.00002 0.00068 D95 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D96 3.14078 -0.00000 -0.00001 -0.00002 -0.00003 3.14075 D97 3.13965 -0.00000 0.00002 -0.00002 -0.00001 3.13965 D98 -0.00228 0.00000 0.00002 0.00000 0.00002 -0.00227 D99 -0.00233 -0.00000 -0.00001 -0.00000 -0.00001 -0.00234 D100 3.13892 0.00000 -0.00001 0.00002 0.00001 3.13893 D101 -3.13079 0.00000 -0.00003 0.00003 0.00000 -3.13079 D102 0.02376 0.00000 0.00001 0.00002 0.00003 0.02379 D103 0.00925 -0.00000 0.00003 -0.00003 -0.00000 0.00924 D104 -3.11939 -0.00000 0.00006 -0.00004 0.00002 -3.11937 D105 3.13295 -0.00000 0.00003 -0.00003 0.00001 3.13296 D106 -0.00603 -0.00000 0.00003 -0.00003 0.00000 -0.00603 D107 -0.00711 0.00000 -0.00002 0.00003 0.00001 -0.00710 D108 3.13709 0.00000 -0.00002 0.00003 0.00001 3.13710 D109 -0.00520 -0.00000 -0.00003 0.00000 -0.00002 -0.00522 D110 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14013 D111 3.12364 -0.00000 -0.00006 0.00001 -0.00005 3.12359 D112 -0.01131 0.00000 -0.00002 0.00001 -0.00001 -0.01132 D113 0.00097 0.00000 0.00001 -0.00000 0.00000 0.00098 D114 -3.13859 -0.00000 -0.00002 -0.00000 -0.00002 -3.13861 D115 3.13993 0.00000 0.00001 -0.00000 0.00001 3.13994 D116 0.00036 -0.00000 -0.00001 -0.00000 -0.00001 0.00035 D117 -0.00108 0.00000 0.00002 0.00003 0.00004 -0.00104 D118 -3.13988 0.00000 0.00003 0.00004 0.00008 -3.13980 D119 3.13388 0.00000 -0.00002 0.00003 0.00000 3.13388 D120 -0.00492 0.00000 -0.00001 0.00004 0.00004 -0.00488 D121 0.00318 -0.00000 -0.00001 -0.00003 -0.00003 0.00315 D122 -3.14121 -0.00000 -0.00002 -0.00004 -0.00007 -3.14128 D123 -3.14043 -0.00000 0.00002 -0.00003 -0.00001 -3.14044 D124 -0.00164 -0.00000 -0.00000 -0.00004 -0.00004 -0.00168 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003381 0.000006 NO RMS Displacement 0.000561 0.000004 NO Predicted change in Energy=-2.267073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763578 -1.700301 2.596172 2 9 0 -3.550051 -1.001508 1.765782 3 9 0 -6.991549 -0.957704 -1.400426 4 8 0 -0.814828 0.237551 -1.264960 5 7 0 -2.120375 2.019217 0.701357 6 7 0 1.556014 -1.052141 0.249663 7 7 0 -1.850321 2.725931 -0.420914 8 7 0 -3.659519 3.572679 0.624921 9 7 0 8.634092 0.988366 -1.671143 10 6 0 -1.514375 -0.221912 -0.134202 11 6 0 -0.878573 -1.580259 0.289046 12 6 0 -1.368160 0.817702 1.004764 13 6 0 -2.998822 -0.432959 -0.467870 14 6 0 -0.818914 -2.561395 -0.886222 15 6 0 0.489726 -1.407634 0.897848 16 6 0 -3.943191 -0.807034 0.486720 17 6 0 -3.470758 -0.246772 -1.767187 18 6 0 2.659359 -0.983776 1.074573 19 6 0 -5.286150 -0.989671 0.207104 20 6 0 -4.809784 -0.419355 -2.100886 21 6 0 -3.204458 2.530124 1.301784 22 6 0 2.417963 -1.299694 2.383035 23 6 0 -5.695161 -0.787903 -1.101678 24 6 0 3.954521 -0.573913 0.498116 25 6 0 -2.800422 3.644981 -0.420930 26 6 0 5.152487 -0.725372 1.207708 27 6 0 3.991410 -0.018586 -0.786838 28 6 0 6.358081 -0.323259 0.655877 29 6 0 5.191571 0.385025 -1.350301 30 6 0 6.380514 0.235013 -0.627724 31 6 0 7.626831 0.651170 -1.204917 32 1 0 -1.529862 -1.997141 1.061982 33 1 0 -0.314156 1.082086 1.108945 34 1 0 -1.736532 0.429253 1.953078 35 1 0 -0.160548 -2.178549 -1.666793 36 1 0 -1.815141 -2.714432 -1.307877 37 1 0 -0.436176 -3.526496 -0.546249 38 1 0 -1.013829 1.184111 -1.365603 39 1 0 -2.758010 0.034828 -2.532383 40 1 0 -5.983116 -1.276928 0.983896 41 1 0 -5.163451 -0.272384 -3.114031 42 1 0 -3.613474 2.121007 2.214156 43 1 0 3.102874 -1.306674 3.217906 44 1 0 -2.868162 4.390962 -1.199534 45 1 0 5.152740 -1.171550 2.195886 46 1 0 3.065378 0.094838 -1.337711 47 1 0 7.280835 -0.445335 1.211379 48 1 0 5.211491 0.816608 -2.344548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448061 0.000000 3 F 8.755926 4.676613 0.000000 4 O 4.599454 4.266393 6.292763 0.000000 5 N 5.073690 3.507386 6.083411 2.957226 0.000000 6 N 2.560112 5.326639 8.705892 3.094880 4.811768 7 N 5.960437 4.643762 6.400065 2.824303 1.353464 8 N 7.159186 4.715585 5.977359 4.773572 2.188162 9 N 9.347936 12.815046 15.748687 9.487403 11.061192 10 C 3.850928 2.891658 5.669581 1.406800 2.467398 11 C 2.834414 3.106847 6.372626 2.392369 3.829922 12 C 3.662953 2.940973 6.368635 2.407155 1.449663 13 C 5.014994 2.369874 4.133629 2.419662 2.855158 14 C 3.920820 4.114059 6.398254 2.824457 5.019583 15 C 1.744980 4.151873 7.839259 3.014338 4.312139 16 C 5.234634 1.352177 3.588385 3.734460 3.369929 17 C 6.251500 3.613556 3.610527 2.746046 3.612749 18 C 2.534297 6.247788 9.963249 4.362915 5.657130 19 C 6.543077 2.333165 2.343834 4.864747 4.395432 20 C 7.400375 4.108157 2.353839 4.134002 4.586079 21 C 5.942832 3.578708 5.814545 4.189796 1.340438 22 C 1.715489 6.007254 10.147436 5.110962 5.868537 23 C 7.498124 3.587402 1.341158 4.989575 4.889780 24 C 3.981547 7.622888 11.116124 5.149136 6.608328 25 C 7.097679 5.189751 6.301561 4.033057 2.089282 26 C 4.705406 8.724784 12.423122 6.530709 7.789973 27 C 4.969087 8.022196 11.040101 4.836748 6.612207 28 C 6.079429 9.993147 13.521965 7.446795 8.796220 29 C 6.287318 9.383411 12.256992 6.008816 7.768168 30 C 6.759359 10.289508 13.447369 7.223506 8.787205 31 C 8.190357 11.682426 14.707948 8.451999 10.025640 32 H 2.775197 2.359615 6.080618 3.304509 4.075524 33 H 3.333922 3.904332 7.419249 2.568917 2.075276 34 H 3.346508 2.317544 6.386302 3.352917 2.059643 35 H 4.388120 4.965554 6.944350 2.535172 5.202913 36 H 4.787468 3.923187 5.467162 3.117158 5.151468 37 H 3.827428 4.627879 7.092336 3.850711 5.928574 38 H 5.212933 4.584204 6.349939 0.972474 2.488809 39 H 6.458664 4.491720 4.493251 2.328823 3.847266 40 H 6.949572 2.570410 2.608416 5.836282 5.085781 41 H 8.353146 5.191075 2.597700 4.752854 5.391561 42 H 5.822965 3.155181 5.827097 4.846036 2.127972 43 H 2.452306 6.816392 11.106221 6.150537 6.684078 44 H 8.043656 6.191672 6.756545 4.633711 3.130135 45 H 4.438981 8.715071 12.667397 7.040944 8.081634 46 H 4.898597 7.389015 10.112051 3.883512 5.895174 47 H 6.779914 10.859317 14.518436 8.493430 9.732260 48 H 7.108410 9.847080 12.367447 6.149581 8.029948 6 7 8 9 10 6 N 0.000000 7 N 5.130947 0.000000 8 N 6.980800 2.254762 0.000000 9 N 7.612644 10.700707 12.770414 0.000000 10 C 3.203736 2.980745 4.424571 10.335296 0.000000 11 C 2.491521 4.471197 5.865087 10.046441 1.558361 12 C 3.552082 2.430303 3.603402 10.355416 1.549006 13 C 4.652394 3.361524 4.204265 11.781032 1.536053 14 C 3.034529 5.407044 6.926720 10.127992 2.553895 15 C 1.297493 4.929636 6.488008 8.869680 2.547054 16 C 5.509767 4.205442 4.391065 12.886733 2.574308 17 C 5.475833 3.643519 4.510656 12.168081 2.548470 18 C 1.379318 6.027903 7.803313 6.864819 4.411533 19 C 6.842582 5.099512 4.861639 14.184978 3.864225 20 C 6.815343 4.633957 4.968850 13.524207 3.842728 21 C 6.049932 2.199935 1.323686 12.303113 3.534421 22 C 2.314198 6.502771 7.985410 7.766070 4.791803 23 C 7.380751 5.252929 5.112695 14.450153 4.328432 24 C 2.458306 6.740161 8.670866 5.389321 5.516571 25 C 6.441365 1.321872 1.355388 11.805455 4.085216 26 C 3.736207 7.975162 9.821626 4.831796 6.819182 27 C 2.841429 6.464680 8.568953 4.832230 5.548057 28 C 4.874025 8.822409 10.748563 3.509360 7.912652 29 C 4.224051 7.478759 9.612723 3.509688 6.842293 30 C 5.069751 8.601982 10.654173 2.595164 7.923485 31 C 6.470849 9.733227 11.801068 1.160019 9.245017 32 H 3.327990 4.960754 5.979077 10.940255 2.140686 33 H 2.964933 2.720753 4.198665 9.370636 2.164797 34 H 3.992118 3.305074 3.917016 10.999883 2.197750 35 H 2.808591 5.334929 7.111356 9.347463 2.830214 36 H 4.068640 5.512303 6.831194 11.091850 2.771395 37 H 3.274864 6.411580 7.884153 10.194073 3.500368 38 H 3.770146 1.992326 4.082538 9.654743 1.934889 39 H 5.247103 3.538960 4.826767 11.464334 2.713636 40 H 7.578133 5.922530 5.389494 15.028092 4.725764 41 H 7.554712 5.217241 5.570106 13.929954 4.711442 42 H 6.375869 3.227728 2.152937 12.898887 3.925592 43 H 3.356788 7.350990 8.732790 7.730743 5.807953 44 H 7.162463 2.101090 2.150457 12.004246 4.924051 45 H 4.091268 8.430947 10.130723 5.633734 7.126117 46 H 2.472549 5.650422 7.821224 5.649791 4.745830 47 H 5.836667 9.803026 11.669607 3.492239 8.900349 48 H 4.856405 7.564064 9.752358 3.492445 7.155517 11 12 13 14 15 11 C 0.000000 12 C 2.549934 0.000000 13 C 2.526791 2.528213 0.000000 14 C 1.532136 3.910984 3.075266 0.000000 15 C 1.507542 2.900912 3.871065 2.495318 0.000000 16 C 3.166834 3.088515 1.393918 3.837168 4.492272 17 C 3.567311 3.638371 1.394853 3.628479 4.912785 18 C 3.672847 4.412607 5.890462 4.293248 2.217700 19 C 4.447724 4.387882 2.448957 4.860235 5.832030 20 C 4.744881 4.797932 2.438547 4.689434 6.168786 21 C 4.830179 2.528359 3.457429 6.033386 5.414434 22 C 3.915438 4.551672 6.182269 4.770461 2.436294 23 C 5.075575 5.073264 2.792479 5.193215 6.529548 24 C 4.941179 5.524873 7.021537 5.352771 3.586040 25 C 5.612549 3.475268 4.083033 6.531613 6.171966 26 C 6.160232 6.703812 8.326878 6.588866 4.722587 27 C 5.226192 5.712635 7.009764 5.441964 4.126670 28 C 7.354167 7.817820 9.424780 7.674411 5.972604 29 C 6.587598 6.983095 8.278304 6.709895 5.511365 30 C 7.538569 7.940182 9.404450 7.727774 6.302939 31 C 8.919254 9.263924 10.706216 9.041722 7.720010 32 H 1.093343 2.820065 2.635329 2.149262 2.110259 33 H 2.842337 1.091639 3.462533 4.184546 2.624784 34 H 2.746495 1.088986 2.863175 4.224644 3.073091 35 H 2.167675 4.192024 3.541229 1.090554 2.755821 36 H 2.171099 4.245477 2.704040 1.092557 3.447515 37 H 2.163625 4.705985 4.017869 1.092470 2.726222 38 H 3.224577 2.424551 2.713123 3.781086 3.755134 39 H 3.755164 3.880205 2.130500 3.634600 4.939127 40 H 5.160541 5.068109 3.424313 5.640583 6.474733 41 H 5.625980 5.705874 3.422510 5.392375 7.024413 42 H 4.988497 2.864030 3.754171 6.272703 5.569580 43 H 4.950252 5.422279 7.181853 5.813657 3.495912 44 H 6.467597 4.458377 4.880841 7.254850 7.021263 45 H 6.338755 6.920840 8.607501 6.862340 4.846064 46 H 4.583344 5.066160 6.148961 4.727276 3.726812 47 H 8.289432 8.743172 10.415919 8.630386 6.866111 48 H 7.054762 7.383068 8.514257 7.064234 6.144546 16 17 18 19 20 16 C 0.000000 17 C 2.370059 0.000000 18 C 6.631024 6.796846 0.000000 19 C 1.383864 2.783051 7.992725 0.000000 20 C 2.756262 1.390730 8.135737 2.424665 0.000000 21 C 3.513784 4.147367 6.839844 4.233287 4.780654 22 C 6.656050 7.280799 1.367534 8.011501 8.551074 23 C 2.364904 2.384049 8.635533 1.385969 1.384967 24 C 7.901161 7.770032 1.475716 9.254597 9.142853 25 C 4.685102 4.172230 7.312396 5.296533 4.835144 26 C 9.124574 9.134518 2.510017 10.489815 10.501776 27 C 8.074744 7.529748 2.484110 9.381047 8.907770 28 C 10.314013 10.123397 3.780494 11.671916 11.503486 29 C 9.393590 8.695339 3.763739 10.681664 10.061686 30 C 10.435839 9.928649 4.269691 11.760436 11.305803 31 C 11.783607 11.148046 5.704814 13.093175 12.514719 32 H 2.751626 3.851632 4.310062 3.981899 4.821933 33 H 4.138337 4.472375 3.620878 5.461338 5.724335 34 H 2.923689 4.159919 4.700242 4.202566 5.157484 35 H 4.563668 3.833971 4.110285 5.585403 4.989850 36 H 3.374514 3.006889 5.356527 4.161475 3.855403 37 H 4.556496 4.632059 4.321438 5.524969 5.585667 38 H 3.997114 2.871446 4.913909 5.044944 4.185812 39 H 3.350876 1.082975 6.587532 3.865990 2.145286 40 H 2.151575 3.865439 8.647920 1.082443 3.409988 41 H 3.839308 2.163297 8.902069 3.399925 1.083118 42 H 3.415578 4.634419 7.091316 4.062317 5.148221 43 H 7.573378 8.317884 2.212430 8.918585 9.575335 44 H 5.569407 4.711044 8.038212 6.064363 5.265120 45 H 9.262294 9.535507 2.740356 10.628206 10.875658 46 H 7.298080 6.559133 2.673457 8.562163 7.928746 47 H 11.253209 11.158317 4.654748 12.618795 12.536142 48 H 9.719079 8.766161 4.630891 10.953266 10.100145 21 22 23 24 25 21 C 0.000000 22 C 6.888267 0.000000 23 C 4.794739 8.844655 0.000000 24 C 7.844228 2.537852 9.783736 0.000000 25 C 2.091385 7.716448 5.337920 8.017043 0.000000 26 C 8.969149 3.031314 11.090926 1.400565 9.219610 27 C 7.914466 3.763651 9.722172 1.400305 7.725581 28 C 10.000057 4.411466 12.189566 2.421738 10.039154 29 C 9.062467 4.946613 10.952557 2.422085 8.681186 30 C 10.043019 5.207861 12.128187 2.794158 9.795930 31 C 11.275231 6.619032 13.399890 4.229303 10.876817 32 H 4.833002 4.221011 4.846999 5.694030 5.970502 33 H 3.238494 3.841960 6.110558 4.619205 3.884645 34 H 2.644362 4.520392 5.146236 5.959139 4.136265 35 H 6.344244 4.880800 5.734561 4.918890 6.514186 36 H 6.020456 5.791673 4.336887 6.413457 6.496121 37 H 6.910952 4.656765 5.955277 5.393206 7.552182 38 H 3.704802 5.656746 5.086587 5.590045 3.184368 39 H 4.596374 7.261748 3.369074 7.390032 4.182492 40 H 4.723942 8.516820 2.161408 9.974309 6.027293 41 H 5.584901 9.420772 2.144304 9.812031 5.308714 42 H 1.080321 6.935989 4.877492 8.214739 3.150750 43 H 7.627253 1.079890 9.814955 2.942703 8.521087 44 H 3.135666 8.553449 5.901028 8.607032 1.080417 45 H 9.183930 2.744167 11.344517 2.162249 9.659166 46 H 7.225538 4.025893 8.808064 2.146640 6.917487 47 H 10.899674 5.074469 13.184993 3.404356 11.001221 48 H 9.330599 5.884945 11.093883 3.405034 8.711530 26 27 28 29 30 26 C 0.000000 27 C 2.413681 0.000000 28 C 1.385521 2.788437 0.000000 29 C 2.788892 1.385922 2.426348 0.000000 30 C 2.408153 2.407789 1.399930 1.399359 0.000000 31 C 3.719947 3.720168 2.453934 2.454070 1.435146 32 H 6.803853 6.149574 8.073812 7.528047 8.391166 33 H 5.758546 4.831498 6.833668 6.070158 6.967939 34 H 7.024764 6.365297 8.232360 7.675472 8.519666 35 H 6.213117 4.762196 7.164455 5.942832 7.049144 36 H 7.670226 6.423013 8.739313 7.661752 8.736738 37 H 6.492751 5.653921 7.607086 6.900582 7.786068 38 H 6.949209 5.180142 7.791252 6.256657 7.491433 39 H 8.783060 6.971689 9.664179 8.044613 9.337046 40 H 11.151500 10.208334 12.382335 11.536212 12.559563 41 H 11.193802 9.449430 12.122726 10.524705 11.819573 42 H 9.271293 8.450922 10.384343 9.656490 10.559974 43 H 2.929116 4.299609 4.257637 5.300285 5.282859 44 H 9.813383 8.165057 10.525682 9.001642 10.155633 45 H 1.084238 3.402154 2.131683 3.872967 3.385059 46 H 3.392333 1.083449 3.871833 2.145941 3.393208 47 H 2.146695 3.872377 1.083955 3.408332 2.157719 48 H 3.872946 2.147699 3.408302 1.084061 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797826 0.000000 33 H 8.282447 3.310858 0.000000 34 H 9.884065 2.593097 1.778174 0.000000 35 H 8.298428 3.058454 4.284864 4.731577 0.000000 36 H 10.024405 2.492413 4.744210 4.530205 1.775857 37 H 9.104878 2.474163 4.898324 4.856491 1.774415 38 H 8.658571 4.034827 2.573585 3.479332 3.482282 39 H 10.487467 4.307750 4.508708 4.617180 3.520667 40 H 13.919019 4.511793 6.141472 4.678017 6.460756 41 H 12.964913 5.798004 6.571436 6.157245 5.545900 42 H 11.840394 4.756899 3.631300 2.540297 6.743192 43 H 6.622741 5.156257 4.672257 5.294627 5.938886 44 H 11.141407 6.907486 4.775006 5.187937 7.120954 45 H 4.583546 6.828214 6.012260 7.076976 6.645702 46 H 4.597172 5.590271 4.287428 5.830906 3.960200 47 H 2.675915 8.947558 7.747735 9.089990 8.164685 48 H 2.675817 8.060240 6.521493 8.178915 6.187820 36 37 38 39 40 36 H 0.000000 37 H 1.772306 0.000000 38 H 3.980462 4.816103 0.000000 39 H 3.153863 4.692406 2.392571 0.000000 40 H 4.968969 6.178223 6.022513 4.948356 0.000000 41 H 4.520727 6.287280 4.732625 2.493760 4.298135 42 H 6.246614 7.043391 4.522234 5.254864 4.321424 43 H 6.830180 5.623286 6.645285 8.319580 9.356650 44 H 7.183816 8.308278 3.708102 4.556811 6.826073 45 H 7.950358 6.655903 7.500661 9.294721 11.202111 46 H 5.631372 5.099152 4.222230 5.944972 9.441760 47 H 9.707328 8.493236 8.837272 10.724958 13.291940 48 H 7.931991 7.347964 6.312527 8.009957 11.865102 41 42 43 44 45 41 H 0.000000 42 H 6.043205 0.000000 43 H 10.464001 7.606960 0.000000 44 H 5.538993 4.166708 9.361095 0.000000 45 H 11.637333 9.364175 2.294501 10.334664 0.000000 46 H 8.426375 7.831231 4.766475 7.326846 4.295011 47 H 13.175710 11.237332 4.714172 11.498017 2.454675 48 H 10.460279 10.018146 6.316288 8.908864 4.956992 46 47 48 46 H 0.000000 47 H 4.955776 0.000000 48 H 2.477998 4.303406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833548 0.0627036 0.0596555 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8166394338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7745272702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000005 0.000031 -0.000008 Rot= 1.000000 0.000012 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3449 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2288 1771. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642302 A.U. after 6 cycles NFock= 6 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 -0.000003716 -0.000004973 -0.000011577 2 9 0.000002885 -0.000002797 -0.000000398 3 9 -0.000008407 0.000001161 -0.000001872 4 8 -0.000004407 0.000007371 -0.000005712 5 7 0.000006560 0.000011775 0.000031349 6 7 0.000000856 -0.000008849 0.000004862 7 7 -0.000003475 -0.000002855 -0.000004886 8 7 0.000013301 -0.000003007 0.000004423 9 7 -0.000010551 -0.000015421 0.000000350 10 6 -0.000003367 -0.000008383 0.000010882 11 6 -0.000000084 0.000008786 -0.000004616 12 6 -0.000004645 -0.000006344 -0.000009040 13 6 -0.000001233 0.000001028 -0.000004463 14 6 -0.000001804 0.000000785 -0.000004920 15 6 0.000005560 0.000001950 0.000006032 16 6 0.000012067 0.000001545 0.000005848 17 6 0.000001312 0.000004660 -0.000000296 18 6 -0.000001764 0.000001266 -0.000002591 19 6 -0.000013319 -0.000000187 -0.000011342 20 6 -0.000003633 0.000001273 0.000000801 21 6 -0.000009047 -0.000020715 -0.000011973 22 6 0.000003582 -0.000002581 0.000000559 23 6 0.000014528 0.000002660 0.000009187 24 6 0.000003418 -0.000002419 -0.000002814 25 6 -0.000002824 0.000005879 0.000005984 26 6 0.000001724 0.000001742 -0.000008622 27 6 -0.000001530 0.000004609 0.000000814 28 6 -0.000011072 -0.000003220 -0.000005938 29 6 0.000002576 -0.000003704 0.000005736 30 6 -0.000000358 -0.000011248 -0.000003324 31 6 0.000013389 0.000033706 -0.000000985 32 1 -0.000000214 -0.000006347 0.000002548 33 1 0.000001451 -0.000001758 -0.000001807 34 1 -0.000000858 -0.000000179 0.000003004 35 1 -0.000001791 0.000001781 -0.000000251 36 1 -0.000002356 0.000001072 -0.000004191 37 1 0.000000637 -0.000000072 -0.000006195 38 1 0.000004591 0.000003958 0.000001269 39 1 -0.000000321 0.000003345 0.000001983 40 1 0.000002967 -0.000001230 0.000001413 41 1 -0.000000527 0.000004604 0.000001844 42 1 -0.000000869 0.000002616 0.000007282 43 1 0.000002414 -0.000002558 -0.000003502 44 1 -0.000001674 0.000003310 0.000007369 45 1 -0.000000213 -0.000005542 0.000001955 46 1 -0.000001318 0.000001559 -0.000001539 47 1 0.000002045 -0.000002136 -0.000001144 48 1 -0.000000490 0.000004085 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033706 RMS 0.000006795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025028 RMS 0.000003395 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.43D-08 DEPred=-2.27D-08 R= 6.31D-01 Trust test= 6.31D-01 RLast= 2.17D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00117 0.00327 0.00527 0.00651 0.00711 Eigenvalues --- 0.00756 0.00942 0.01276 0.01486 0.01629 Eigenvalues --- 0.01736 0.01781 0.01836 0.02015 0.02094 Eigenvalues --- 0.02100 0.02152 0.02159 0.02177 0.02189 Eigenvalues --- 0.02194 0.02206 0.02213 0.02218 0.02220 Eigenvalues --- 0.02245 0.02254 0.02278 0.02286 0.02295 Eigenvalues --- 0.02419 0.02473 0.02501 0.02589 0.02704 Eigenvalues --- 0.03781 0.03944 0.04912 0.05085 0.05457 Eigenvalues --- 0.05610 0.05687 0.05847 0.06065 0.06577 Eigenvalues --- 0.07281 0.07767 0.08304 0.09288 0.12751 Eigenvalues --- 0.14712 0.15762 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16035 0.16077 0.16140 0.16326 0.17118 Eigenvalues --- 0.17595 0.19197 0.20602 0.21970 0.22334 Eigenvalues --- 0.22782 0.23340 0.23560 0.23785 0.24118 Eigenvalues --- 0.24302 0.24605 0.24787 0.24983 0.25000 Eigenvalues --- 0.25046 0.25200 0.25843 0.25901 0.26952 Eigenvalues --- 0.27597 0.28891 0.29008 0.29580 0.30528 Eigenvalues --- 0.31373 0.32424 0.33053 0.33981 0.34512 Eigenvalues --- 0.34536 0.34633 0.34666 0.34970 0.35102 Eigenvalues --- 0.35472 0.35490 0.35497 0.35595 0.35658 Eigenvalues --- 0.35723 0.35747 0.35973 0.35977 0.36052 Eigenvalues --- 0.36851 0.39411 0.40553 0.41960 0.42620 Eigenvalues --- 0.43055 0.43626 0.45105 0.46070 0.46387 Eigenvalues --- 0.46686 0.46809 0.47564 0.47665 0.47785 Eigenvalues --- 0.48319 0.48942 0.49105 0.49617 0.52611 Eigenvalues --- 0.53187 0.53815 0.55045 0.56737 0.61289 Eigenvalues --- 0.62547 0.65900 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.80255339D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39964 -0.36478 -0.03486 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032047 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29753 -0.00001 0.00002 -0.00001 0.00001 3.29754 R2 3.24181 0.00000 -0.00001 0.00000 -0.00000 3.24180 R3 2.55524 0.00000 0.00001 0.00000 0.00001 2.55525 R4 2.53442 0.00001 0.00000 0.00001 0.00001 2.53443 R5 2.65847 0.00001 -0.00001 0.00001 0.00001 2.65847 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55768 0.00001 -0.00001 0.00000 -0.00001 2.55767 R8 2.73947 -0.00000 0.00000 -0.00000 0.00000 2.73947 R9 2.53306 -0.00001 -0.00000 -0.00000 -0.00001 2.53305 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45190 R11 2.60653 -0.00000 0.00001 -0.00000 0.00001 2.60655 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49797 R13 2.50140 -0.00000 0.00001 -0.00000 0.00000 2.50141 R14 2.56131 -0.00001 0.00001 -0.00001 0.00000 2.56132 R15 2.19212 -0.00001 0.00000 -0.00001 -0.00000 2.19211 R16 2.94488 0.00000 -0.00000 -0.00000 -0.00001 2.94487 R17 2.92720 -0.00001 -0.00000 -0.00001 -0.00002 2.92718 R18 2.90272 -0.00001 0.00000 -0.00002 -0.00002 2.90270 R19 2.89532 0.00000 -0.00001 0.00000 -0.00000 2.89532 R20 2.84884 0.00000 -0.00000 0.00001 0.00000 2.84884 R21 2.06612 0.00001 0.00000 0.00001 0.00001 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05788 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63412 -0.00001 -0.00001 -0.00001 -0.00003 2.63410 R25 2.63589 -0.00000 0.00001 0.00000 0.00002 2.63591 R26 2.06085 -0.00000 0.00000 -0.00000 -0.00000 2.06085 R27 2.06463 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61512 0.00001 0.00001 0.00001 0.00002 2.61514 R30 2.62810 0.00000 -0.00001 -0.00000 -0.00001 2.62809 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00001 -0.00000 -0.00001 2.58426 R33 2.78870 -0.00000 -0.00001 -0.00000 -0.00001 2.78869 R34 2.61910 -0.00001 -0.00001 -0.00001 -0.00002 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00001 0.00000 0.00001 2.61722 R37 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64668 -0.00000 -0.00000 -0.00000 -0.00001 2.64668 R41 2.64619 -0.00000 -0.00001 0.00000 -0.00001 2.64619 R42 2.04169 0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00001 -0.00001 0.00000 2.61826 R44 2.04891 0.00001 0.00000 0.00001 0.00001 2.04892 R45 2.61901 0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04742 0.00000 0.00000 0.00000 0.00001 2.04743 R47 2.64548 -0.00000 -0.00001 -0.00000 -0.00001 2.64547 R48 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04838 R49 2.64441 -0.00000 0.00000 -0.00000 0.00000 2.64441 R50 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R51 2.71203 0.00001 0.00000 0.00001 0.00001 2.71204 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.87478 0.00001 0.00001 0.00003 0.00004 1.87482 A3 2.09761 -0.00001 -0.00001 -0.00002 -0.00004 2.09758 A4 1.91110 -0.00000 0.00001 -0.00001 0.00000 1.91110 A5 2.26765 0.00001 0.00001 0.00001 0.00002 2.26767 A6 1.95216 0.00000 -0.00001 0.00000 -0.00000 1.95216 A7 1.79223 0.00000 -0.00000 -0.00000 -0.00001 1.79223 A8 1.79126 0.00001 -0.00001 -0.00001 -0.00001 1.79125 A9 1.87560 0.00000 -0.00000 0.00002 0.00002 1.87562 A10 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90169 A11 1.92925 0.00000 -0.00000 0.00001 0.00001 1.92926 A12 1.92495 0.00001 -0.00002 0.00001 -0.00001 1.92494 A13 1.91083 -0.00000 -0.00001 -0.00001 -0.00002 1.91081 A14 1.92107 -0.00000 0.00002 -0.00004 -0.00002 1.92106 A15 1.94521 -0.00001 0.00001 -0.00001 -0.00000 1.94521 A16 1.96079 0.00000 -0.00000 0.00002 0.00001 1.96080 A17 1.85597 0.00000 -0.00000 0.00001 0.00001 1.85598 A18 1.92598 0.00000 -0.00001 0.00001 0.00001 1.92598 A19 1.89791 -0.00000 -0.00000 -0.00001 -0.00002 1.89789 A20 1.87427 -0.00000 0.00001 -0.00002 -0.00001 1.87426 A21 1.93199 -0.00001 0.00001 -0.00001 -0.00000 1.93199 A22 1.89678 0.00000 -0.00001 0.00001 -0.00001 1.89677 A23 1.87799 0.00000 0.00001 -0.00001 -0.00000 1.87798 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94870 0.00000 0.00000 0.00001 0.00001 1.94871 A26 1.90699 0.00000 -0.00000 0.00001 0.00001 1.90699 A27 2.14461 -0.00001 0.00003 -0.00003 -0.00001 2.14461 A28 2.10712 0.00001 -0.00001 0.00002 0.00001 2.10713 A29 2.03143 0.00000 -0.00001 0.00001 -0.00000 2.03143 A30 1.92596 -0.00000 0.00001 -0.00000 0.00000 1.92596 A31 1.92862 0.00000 0.00001 0.00000 0.00001 1.92863 A32 1.91840 0.00000 -0.00000 0.00001 0.00001 1.91840 A33 1.90013 0.00000 -0.00001 -0.00000 -0.00001 1.90012 A34 1.89797 -0.00000 -0.00001 -0.00001 -0.00001 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89210 A36 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0.00000 0.00000 0.00000 -0.00160 D79 0.00290 -0.00000 0.00001 -0.00001 -0.00001 0.00289 D80 -3.13719 -0.00000 0.00001 -0.00001 -0.00000 -3.13719 D81 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D83 3.13450 0.00000 0.00001 0.00001 0.00001 3.13452 D84 -0.00669 -0.00000 0.00001 0.00000 0.00001 -0.00668 D85 0.00298 -0.00000 0.00002 0.00003 0.00005 0.00303 D86 -3.12349 0.00000 0.00004 0.00001 0.00005 -3.12344 D87 3.13055 0.00000 -0.00001 0.00002 0.00001 3.13056 D88 0.00408 0.00000 0.00001 0.00001 0.00002 0.00410 D89 -2.92751 0.00000 0.00040 0.00009 0.00048 -2.92702 D90 0.21566 0.00000 0.00040 0.00010 0.00050 0.21615 D91 0.22861 0.00000 0.00042 0.00010 0.00052 0.22913 D92 -2.91141 0.00000 0.00042 0.00011 0.00053 -2.91088 D93 -3.14123 0.00000 -0.00000 -0.00000 -0.00001 -3.14124 D94 0.00068 0.00000 -0.00001 0.00001 -0.00001 0.00067 D95 -0.00116 0.00000 -0.00000 -0.00001 -0.00001 -0.00117 D96 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14074 D97 3.13965 -0.00000 -0.00000 0.00001 0.00001 3.13965 D98 -0.00227 -0.00000 0.00001 0.00000 0.00001 -0.00226 D99 -0.00234 0.00000 -0.00001 0.00001 0.00001 -0.00233 D100 3.13893 0.00000 0.00000 0.00000 0.00001 3.13894 D101 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13077 D102 0.02379 0.00000 0.00001 0.00001 0.00002 0.02381 D103 0.00924 -0.00000 -0.00000 0.00000 0.00000 0.00924 D104 -3.11937 -0.00000 0.00001 -0.00000 0.00001 -3.11936 D105 3.13296 -0.00000 0.00000 -0.00001 -0.00001 3.13295 D106 -0.00603 -0.00000 0.00000 -0.00001 -0.00001 -0.00604 D107 -0.00710 0.00000 0.00000 -0.00000 0.00000 -0.00710 D108 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D109 -0.00522 0.00000 -0.00001 0.00001 -0.00000 -0.00522 D110 -3.14013 -0.00000 0.00001 -0.00001 -0.00000 -3.14014 D111 3.12359 0.00000 -0.00002 0.00001 -0.00001 3.12358 D112 -0.01132 -0.00000 -0.00001 -0.00001 -0.00001 -0.01133 D113 0.00098 -0.00000 0.00000 -0.00001 -0.00001 0.00097 D114 -3.13861 0.00000 -0.00001 0.00001 0.00001 -3.13860 D115 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D116 0.00035 0.00000 -0.00001 0.00001 0.00001 0.00035 D117 -0.00104 -0.00000 0.00002 -0.00002 -0.00000 -0.00105 D118 -3.13980 -0.00000 0.00003 -0.00003 -0.00000 -3.13980 D119 3.13388 -0.00000 -0.00000 -0.00000 -0.00000 3.13388 D120 -0.00488 -0.00000 0.00001 -0.00001 0.00000 -0.00488 D121 0.00315 0.00000 -0.00001 0.00002 0.00001 0.00316 D122 -3.14128 0.00000 -0.00003 0.00003 0.00001 -3.14127 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00001 -3.14045 D124 -0.00168 0.00000 -0.00002 0.00001 -0.00001 -0.00169 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001820 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-1.399919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763613 -1.700241 2.596222 2 9 0 -3.549935 -1.001660 1.765790 3 9 0 -6.991534 -0.957950 -1.400331 4 8 0 -0.814834 0.237543 -1.264965 5 7 0 -2.120398 2.019281 0.701245 6 7 0 1.556022 -1.052139 0.249684 7 7 0 -1.850113 2.726019 -0.420952 8 7 0 -3.659580 3.572691 0.624491 9 7 0 8.634163 0.988084 -1.671223 10 6 0 -1.514381 -0.221880 -0.134188 11 6 0 -0.878587 -1.580202 0.289141 12 6 0 -1.368212 0.817768 1.004741 13 6 0 -2.998817 -0.432973 -0.467838 14 6 0 -0.818990 -2.561427 -0.886053 15 6 0 0.489733 -1.407568 0.897899 16 6 0 -3.943131 -0.807152 0.486745 17 6 0 -3.470801 -0.246744 -1.767141 18 6 0 2.659375 -0.983745 1.074590 19 6 0 -5.286095 -0.989871 0.207160 20 6 0 -4.809821 -0.419401 -2.100807 21 6 0 -3.204691 2.530076 1.301380 22 6 0 2.417983 -1.299592 2.383065 23 6 0 -5.695148 -0.788068 -1.101592 24 6 0 3.954528 -0.573891 0.498120 25 6 0 -2.800204 3.645077 -0.421127 26 6 0 5.152554 -0.725857 1.207494 27 6 0 3.991348 -0.018045 -0.786607 28 6 0 6.358149 -0.323734 0.655669 29 6 0 5.191509 0.385579 -1.350066 30 6 0 6.380518 0.235059 -0.627702 31 6 0 7.626840 0.651233 -1.204887 32 1 0 -1.529858 -1.997030 1.062128 33 1 0 -0.314212 1.082153 1.108961 34 1 0 -1.736639 0.429366 1.953053 35 1 0 -0.160732 -2.178604 -1.666726 36 1 0 -1.815250 -2.714569 -1.307599 37 1 0 -0.436148 -3.526478 -0.546053 38 1 0 -1.013645 1.184148 -1.365546 39 1 0 -2.758098 0.034961 -2.532337 40 1 0 -5.983001 -1.277212 0.983973 41 1 0 -5.163524 -0.272398 -3.113935 42 1 0 -3.613927 2.120895 2.213625 43 1 0 3.102902 -1.306489 3.217931 44 1 0 -2.867771 4.391109 -1.199696 45 1 0 5.152849 -1.172454 2.195488 46 1 0 3.065266 0.095778 -1.337319 47 1 0 7.280949 -0.446204 1.211006 48 1 0 5.211376 0.817572 -2.344136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447958 0.000000 3 F 8.755898 4.676627 0.000000 4 O 4.599486 4.266366 6.292786 0.000000 5 N 5.073786 3.507551 6.083460 2.957206 0.000000 6 N 2.560115 5.326529 8.705867 3.094899 4.811818 7 N 5.960426 4.644009 6.400392 2.824301 1.353461 8 N 7.159342 4.715853 5.977335 4.773452 2.188163 9 N 9.347927 12.815006 15.748741 9.487460 11.061309 10 C 3.850968 2.891617 5.669578 1.406803 2.467389 11 C 2.834405 3.106654 6.372569 2.392385 3.829908 12 C 3.663040 2.940991 6.368618 2.407167 1.449664 13 C 5.015009 2.369858 4.133634 2.419666 2.855157 14 C 3.920780 4.113782 6.398118 2.824504 5.019568 15 C 1.744984 4.151736 7.839220 3.014344 4.312163 16 C 5.234591 1.352180 3.588392 3.734450 3.370027 17 C 6.251549 3.613552 3.610530 2.746065 3.612670 18 C 2.534294 6.247688 9.963230 4.362934 5.657189 19 C 6.543028 2.333177 2.343837 4.864758 4.395538 20 C 7.400393 4.108152 2.353842 4.134021 4.586029 21 C 5.943033 3.578830 5.814271 4.189661 1.340435 22 C 1.715487 6.007149 10.147404 5.110970 5.868589 23 C 7.498099 3.587400 1.341165 4.989592 4.889812 24 C 3.981537 7.622790 11.116109 5.149146 6.608368 25 C 7.097720 5.190074 6.301900 4.032995 2.089275 26 C 4.705400 8.724739 12.423103 6.530766 7.790244 27 C 4.969064 8.022043 11.040099 4.836687 6.611948 28 C 6.079420 9.993101 13.521960 7.446848 8.796451 29 C 6.287297 9.383274 12.257003 6.008770 7.767937 30 C 6.759341 10.289420 13.447379 7.223517 8.787214 31 C 8.190344 11.682348 14.707975 8.452018 10.025644 32 H 2.775165 2.359367 6.080567 3.304533 4.075504 33 H 3.333972 3.904305 7.419245 2.568952 2.075271 34 H 3.346664 2.317530 6.386216 3.352933 2.059642 35 H 4.388163 4.965285 6.944121 2.535158 5.202866 36 H 4.787402 3.922870 5.467013 3.117309 5.151495 37 H 3.827331 4.627633 7.092264 3.850727 5.928566 38 H 5.212865 4.584298 6.350193 0.972473 2.488770 39 H 6.458754 4.491713 4.493250 2.328851 3.847108 40 H 6.949468 2.570404 2.608443 5.836279 5.085912 41 H 8.353178 5.191069 2.597699 4.752876 5.391474 42 H 5.823257 3.155155 5.826508 4.845877 2.127968 43 H 2.452312 6.816294 11.106190 6.150532 6.684110 44 H 8.043662 6.192044 6.757078 4.633673 3.130130 45 H 4.438979 8.715059 12.667358 7.041027 8.082082 46 H 4.898575 7.388812 10.112049 3.883363 5.894635 47 H 6.779904 10.859299 14.518428 8.493506 9.732616 48 H 7.108384 9.846911 12.367468 6.149492 8.029531 6 7 8 9 10 6 N 0.000000 7 N 5.130885 0.000000 8 N 6.980834 2.254768 0.000000 9 N 7.612653 10.700637 12.770538 0.000000 10 C 3.203757 2.980781 4.424505 10.335349 0.000000 11 C 2.491530 4.471200 5.865040 10.046468 1.558358 12 C 3.552155 2.430277 3.603410 10.355544 1.548997 13 C 4.652393 3.361688 4.204181 11.781077 1.536044 14 C 3.034556 5.407089 6.926623 10.128061 2.553889 15 C 1.297491 4.929583 6.488030 8.869683 2.547064 16 C 5.509709 4.205702 4.391173 12.886738 2.574282 17 C 5.475874 3.643648 4.510391 12.168162 2.548476 18 C 1.379324 6.027808 7.803390 6.864815 4.411556 19 C 6.842532 5.099837 4.861758 14.185000 3.864214 20 C 6.815359 4.634162 4.968613 13.524284 3.842724 21 C 6.050018 2.199933 1.323688 12.303357 3.534299 22 C 2.314200 6.502668 7.985518 7.766055 4.791817 23 C 7.380727 5.253225 5.112643 14.450202 4.328423 24 C 2.458307 6.740026 8.670914 5.389323 5.516583 25 C 6.441315 1.321871 1.355391 11.805385 4.085221 26 C 3.736161 7.975251 9.821971 4.831792 6.819247 27 C 2.841490 6.464229 8.568623 4.832243 5.547996 28 C 4.873995 8.822452 10.748860 3.509349 7.912710 29 C 4.224098 7.478325 9.612406 3.509704 6.842246 30 C 5.069759 8.601797 10.654171 2.595169 7.923496 31 C 6.470864 9.733032 11.801052 1.160017 9.245033 32 H 3.327993 4.960774 5.979050 10.940267 2.140694 33 H 2.965019 2.720647 4.198688 9.370790 2.164793 34 H 3.992235 3.305055 3.917049 11.000049 2.197748 35 H 2.808700 5.334912 7.111189 9.347626 2.830160 36 H 4.068694 5.512473 6.831118 11.091983 2.771446 37 H 3.274797 6.411604 7.884092 10.194010 3.500370 38 H 3.770031 1.992311 4.082446 9.654640 1.934915 39 H 5.247195 3.538952 4.826363 11.464448 2.713654 40 H 7.578041 5.922874 5.389719 15.028078 4.725735 41 H 7.554748 5.217409 5.569774 13.930054 4.711442 42 H 6.376016 3.227725 2.152938 12.899264 3.925419 43 H 3.356787 7.350846 8.732898 7.730701 5.807958 44 H 7.162374 2.101094 2.150449 12.004058 4.924088 45 H 4.091185 8.431211 10.131305 5.633731 7.126215 46 H 2.472673 5.649677 7.820562 5.649807 4.745693 47 H 5.836617 9.803192 11.670077 3.492222 8.900433 48 H 4.856474 7.563427 9.751784 3.492472 7.155428 11 12 13 14 15 11 C 0.000000 12 C 2.549917 0.000000 13 C 2.526763 2.528184 0.000000 14 C 1.532135 3.910972 3.075201 0.000000 15 C 1.507543 2.900948 3.871054 2.495322 0.000000 16 C 3.166715 3.088510 1.393904 3.836966 4.492197 17 C 3.567350 3.638323 1.394861 3.628522 4.912818 18 C 3.672855 4.412685 5.890464 4.293277 2.217700 19 C 4.447622 4.387882 2.448959 4.860033 5.831962 20 C 4.744883 4.797884 2.438546 4.689417 6.168791 21 C 4.830090 2.528369 3.457192 6.033228 5.414482 22 C 3.915434 4.551732 6.182265 4.770467 2.436293 23 C 5.075517 5.073236 2.792478 5.193088 6.529510 24 C 4.941187 5.524938 7.021534 5.352822 3.586034 25 C 5.612543 3.475252 4.083151 6.531620 6.171932 26 C 6.160189 6.704049 8.326906 6.588747 4.722549 27 C 5.226264 5.712477 7.009721 5.442246 4.126699 28 C 7.354141 7.818026 9.424808 7.674340 5.972577 29 C 6.587667 6.982968 8.278272 6.710160 5.511390 30 C 7.538592 7.940229 9.404454 7.727872 6.302938 31 C 8.919288 9.263970 10.706228 9.041840 7.720017 32 H 1.093347 2.820020 2.635320 2.149252 2.110257 33 H 2.842315 1.091639 3.462515 4.184562 2.624802 34 H 2.746492 1.088986 2.863117 4.224624 3.073176 35 H 2.167676 4.192014 3.541085 1.090554 2.755885 36 H 2.171108 4.245488 2.704017 1.092560 3.447524 37 H 2.163630 4.705973 4.017856 1.092471 2.726176 38 H 3.224571 2.424502 2.713277 3.781155 3.755039 39 H 3.755270 3.880141 2.130508 3.634779 4.939212 40 H 5.160392 5.068102 3.424303 5.640320 6.474619 41 H 5.626008 5.705816 3.422509 5.392409 7.024438 42 H 4.988370 2.864049 3.753778 6.272465 5.569669 43 H 4.950250 5.422319 7.181845 5.813673 3.495914 44 H 6.467615 4.458361 4.881040 7.254904 7.021211 45 H 6.338661 6.921206 8.607543 6.862070 4.845994 46 H 4.583476 5.065791 6.148876 4.727772 3.726878 47 H 8.289379 8.743464 10.415963 8.630229 6.866067 48 H 7.054864 7.382815 8.514201 7.064627 6.144587 16 17 18 19 20 16 C 0.000000 17 C 2.370054 0.000000 18 C 6.630975 6.796886 0.000000 19 C 1.383874 2.783055 7.992682 0.000000 20 C 2.756253 1.390726 8.135756 2.424663 0.000000 21 C 3.513690 4.146971 6.840003 4.233154 4.780245 22 C 6.655997 7.280829 1.367529 8.011448 8.551081 23 C 2.364898 2.384052 8.635514 1.385959 1.384973 24 C 7.901111 7.770067 1.475709 9.254556 9.142871 25 C 4.685387 4.172256 7.312330 5.296900 4.835274 26 C 9.124558 9.134564 2.510002 10.489793 10.501794 27 C 8.074657 7.529769 2.484106 9.380990 8.907794 28 C 10.314000 10.123447 3.780481 11.671902 11.503515 29 C 9.393515 8.695367 3.763736 10.681620 10.061720 30 C 10.435800 9.928693 4.269682 11.760413 11.305841 31 C 11.783579 11.148100 5.704811 13.093165 12.514770 32 H 2.751502 3.851691 4.310055 3.981791 4.821953 33 H 4.138318 4.472358 3.620958 5.461332 5.724315 34 H 2.923635 4.159842 4.700375 4.202501 5.157387 35 H 4.563426 3.833891 4.110414 5.585148 4.989714 36 H 3.374284 3.007024 5.356570 4.161231 3.855442 37 H 4.556351 4.632152 4.321370 5.524825 5.585714 38 H 3.997268 2.871646 4.913766 5.045156 4.186041 39 H 3.350868 1.082972 6.587617 3.865993 2.145281 40 H 2.151572 3.865442 8.647832 1.082442 3.409995 41 H 3.839299 2.163289 8.902106 3.399921 1.083117 42 H 3.415252 4.633864 7.091580 4.061886 5.147582 43 H 7.573328 8.317907 2.212417 8.918534 9.575337 44 H 5.569775 4.711190 8.038083 6.064856 5.265412 45 H 9.262294 9.535549 2.740335 10.628185 10.875662 46 H 7.297953 6.559134 2.673466 8.562084 7.928765 47 H 11.253214 11.158373 4.654730 12.618791 12.536170 48 H 9.718982 8.766179 4.630889 10.953212 10.100183 21 22 23 24 25 21 C 0.000000 22 C 6.888458 0.000000 23 C 4.794448 8.844624 0.000000 24 C 7.844377 2.537839 9.783720 0.000000 25 C 2.091380 7.716393 5.338212 8.016927 0.000000 26 C 8.969585 3.031339 11.090914 1.400561 9.219752 27 C 7.914266 3.763597 9.722158 1.400301 7.725104 28 C 10.000454 4.411474 12.189566 2.421734 10.039242 29 C 9.062296 4.946566 10.952556 2.422085 8.680711 30 C 10.043142 5.207836 12.128193 2.794155 9.795742 31 C 11.275349 6.619011 13.399910 4.229307 10.876609 32 H 4.832908 4.220988 4.846949 5.694024 5.970528 33 H 3.238576 3.841996 6.110543 4.619280 3.884573 34 H 2.644397 4.520519 5.146143 5.959256 4.136266 35 H 6.344053 4.880906 5.734345 4.919047 6.514107 36 H 6.020268 5.791668 4.336756 6.413537 6.496235 37 H 6.910839 4.656696 5.955215 5.393154 7.552190 38 H 3.704687 5.656599 5.086824 5.589874 3.184320 39 H 4.595915 7.261819 3.369076 7.390109 4.182335 40 H 4.723896 8.516718 2.161412 9.974226 6.027722 41 H 5.584433 9.420795 2.144309 9.812069 5.308776 42 H 1.080321 6.936308 4.876906 8.215006 3.150745 43 H 7.627459 1.079890 9.814923 2.942675 8.520998 44 H 3.135657 8.553330 5.901488 8.606833 1.080416 45 H 9.184587 2.744238 11.344493 2.162246 9.659520 46 H 7.225020 4.025828 8.808042 2.146644 6.916696 47 H 10.900232 5.074488 13.184994 3.404349 11.001459 48 H 9.330201 5.884883 11.093883 3.405034 8.710808 26 27 28 29 30 26 C 0.000000 27 C 2.413677 0.000000 28 C 1.385523 2.788431 0.000000 29 C 2.788893 1.385924 2.426344 0.000000 30 C 2.408153 2.407788 1.399925 1.399360 0.000000 31 C 3.719953 3.720173 2.453936 2.454075 1.435152 32 H 6.803795 6.149628 8.073771 7.528099 8.391173 33 H 5.758831 4.831301 6.833915 6.070008 6.967997 34 H 7.025053 6.365199 8.232615 7.675399 8.519759 35 H 6.213101 4.762604 7.164487 5.943214 7.049347 36 H 7.670134 6.423337 8.739277 7.662075 8.736886 37 H 6.492457 5.654175 7.606851 6.900808 7.786063 38 H 6.949148 5.179806 7.791171 6.256347 7.491250 39 H 8.783142 6.971758 9.664264 8.044684 9.337129 40 H 11.151436 10.208237 12.382281 11.536130 12.559501 41 H 11.193830 9.449488 12.122767 10.524774 11.819635 42 H 9.271865 8.450838 10.384880 9.656444 10.560229 43 H 2.929174 4.299506 4.257655 5.300186 5.282805 44 H 9.813436 8.164485 10.525670 9.001049 10.155333 45 H 1.084242 3.402151 2.131694 3.872972 3.385065 46 H 3.392334 1.083452 3.871830 2.145939 3.393207 47 H 2.146692 3.872370 1.083956 3.408330 2.157717 48 H 3.872946 2.147701 3.408298 1.084061 2.156933 31 32 33 34 35 31 C 0.000000 32 H 9.797845 0.000000 33 H 8.282505 3.310794 0.000000 34 H 9.884156 2.593049 1.778179 0.000000 35 H 8.298647 3.058450 4.284919 4.731574 0.000000 36 H 10.024581 2.492372 4.744257 4.530161 1.775854 37 H 9.104895 2.474198 4.898308 4.856492 1.774409 38 H 8.658393 4.034845 2.573479 3.479298 3.482279 39 H 10.487556 4.307870 4.508686 4.617105 3.520718 40 H 13.918972 4.511622 6.141449 4.677939 6.460459 41 H 12.964989 5.798050 6.571414 6.157140 5.545805 42 H 11.840649 4.756742 3.631444 2.540350 6.742949 43 H 6.622689 5.156238 4.672262 5.294740 5.939004 44 H 11.141075 6.907545 4.774909 5.187937 7.120906 45 H 4.583559 6.828103 6.012699 7.077404 6.645538 46 H 4.597175 5.590381 4.286969 5.830620 3.960857 47 H 2.675920 8.947488 7.748081 9.090333 8.164630 48 H 2.675822 8.060326 6.521197 8.178719 6.188336 36 37 38 39 40 36 H 0.000000 37 H 1.772306 0.000000 38 H 3.980694 4.816126 0.000000 39 H 3.154181 4.692614 2.392729 0.000000 40 H 4.968647 6.178006 6.022710 4.948357 0.000000 41 H 4.520839 6.287379 4.732852 2.493752 4.298144 42 H 6.246277 7.043218 4.522104 5.254305 4.321075 43 H 6.830177 5.623238 6.645110 8.319639 9.356552 44 H 7.184017 8.308323 3.708084 4.556752 6.826634 45 H 7.950103 6.655401 7.500678 9.294797 11.202049 46 H 5.631906 5.099681 4.221713 5.945026 9.441644 47 H 9.707198 8.492876 8.837248 10.725046 13.291896 48 H 7.932458 7.348361 6.312123 8.010019 11.865012 41 42 43 44 45 41 H 0.000000 42 H 6.042516 0.000000 43 H 10.464017 7.607324 0.000000 44 H 5.539231 4.166699 9.360929 0.000000 45 H 11.637337 9.364979 2.294697 10.334934 0.000000 46 H 8.426440 7.830832 4.766348 7.325964 4.295013 47 H 13.175744 11.238041 4.714225 11.498157 2.454680 48 H 10.460362 10.017874 6.316161 8.908004 4.956997 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.477994 4.303406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833554 0.0627043 0.0596548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8181872954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7760748971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000021 -0.000024 -0.000016 Rot= 1.000000 0.000012 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3342 2934. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1631 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642304 A.U. after 6 cycles NFock= 6 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 -0.000006961 0.000002155 -0.000010889 2 9 -0.000000543 -0.000002753 -0.000000914 3 9 -0.000004146 0.000001829 0.000000006 4 8 -0.000003058 0.000003816 -0.000002789 5 7 0.000004477 -0.000001981 0.000021462 6 7 0.000004036 -0.000001370 0.000005480 7 7 0.000003700 0.000010793 0.000001818 8 7 0.000014727 -0.000009412 0.000001341 9 7 -0.000009817 -0.000000339 0.000003684 10 6 -0.000002388 -0.000009476 0.000011336 11 6 0.000001387 0.000002679 -0.000004235 12 6 -0.000007197 -0.000003226 -0.000006294 13 6 -0.000001108 0.000003367 -0.000017359 14 6 -0.000000804 -0.000001162 -0.000008246 15 6 0.000003861 -0.000005571 0.000007075 16 6 0.000003254 -0.000001751 0.000011347 17 6 0.000002921 0.000005355 0.000005145 18 6 -0.000008549 0.000001549 -0.000007030 19 6 -0.000004186 0.000000366 -0.000003849 20 6 -0.000005095 0.000000905 0.000002660 21 6 -0.000003036 -0.000010640 0.000000600 22 6 0.000007248 -0.000007423 0.000002543 23 6 0.000009020 0.000003285 0.000000193 24 6 0.000004397 -0.000000939 -0.000001280 25 6 -0.000011469 0.000005231 -0.000000518 26 6 0.000004518 0.000000503 -0.000006722 27 6 -0.000002118 0.000004504 -0.000005552 28 6 -0.000010615 -0.000003120 -0.000000190 29 6 0.000001302 -0.000002755 0.000008205 30 6 -0.000000045 0.000002731 -0.000004132 31 6 0.000011772 0.000004182 -0.000006818 32 1 0.000001105 -0.000003309 0.000000301 33 1 0.000000633 -0.000000647 -0.000000587 34 1 0.000000386 -0.000001655 0.000002100 35 1 -0.000001016 0.000002352 -0.000000474 36 1 -0.000001292 0.000002090 -0.000002900 37 1 -0.000000108 0.000000563 -0.000005579 38 1 0.000001062 0.000003159 0.000001818 39 1 0.000001837 0.000002935 0.000001339 40 1 0.000001181 -0.000001656 0.000000642 41 1 -0.000001344 0.000004576 0.000001450 42 1 -0.000000851 0.000002821 0.000007361 43 1 0.000002435 -0.000003608 -0.000003866 44 1 -0.000000473 0.000003053 0.000006302 45 1 -0.000000181 -0.000005270 -0.000000242 46 1 -0.000000599 0.000000638 -0.000000205 47 1 0.000002378 -0.000001793 -0.000001675 48 1 -0.000000639 0.000004422 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021462 RMS 0.000005234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014310 RMS 0.000002543 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= -1.54D-08 DEPred=-1.40D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.46D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00316 0.00461 0.00536 0.00712 Eigenvalues --- 0.00756 0.00942 0.01286 0.01485 0.01610 Eigenvalues --- 0.01769 0.01790 0.01822 0.02063 0.02099 Eigenvalues --- 0.02102 0.02152 0.02159 0.02184 0.02190 Eigenvalues --- 0.02194 0.02206 0.02211 0.02218 0.02219 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02296 Eigenvalues --- 0.02433 0.02501 0.02548 0.02630 0.02706 Eigenvalues --- 0.03816 0.04700 0.04909 0.05133 0.05505 Eigenvalues --- 0.05614 0.05684 0.05962 0.06423 0.06711 Eigenvalues --- 0.07258 0.07698 0.08378 0.09294 0.12764 Eigenvalues --- 0.14761 0.15851 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16049 0.16073 0.16162 0.16395 0.17110 Eigenvalues --- 0.17742 0.19122 0.20602 0.22020 0.22332 Eigenvalues --- 0.22789 0.23298 0.23628 0.23807 0.24149 Eigenvalues --- 0.24211 0.24533 0.24948 0.24979 0.25022 Eigenvalues --- 0.25178 0.25321 0.25857 0.26028 0.26922 Eigenvalues --- 0.27563 0.28964 0.29013 0.29582 0.30685 Eigenvalues --- 0.31486 0.32603 0.33197 0.34031 0.34506 Eigenvalues --- 0.34532 0.34585 0.34647 0.34917 0.35178 Eigenvalues --- 0.35484 0.35491 0.35520 0.35562 0.35642 Eigenvalues --- 0.35715 0.35813 0.35969 0.35988 0.36065 Eigenvalues --- 0.36534 0.39409 0.40346 0.41961 0.42616 Eigenvalues --- 0.43180 0.43559 0.45065 0.46014 0.46613 Eigenvalues --- 0.46783 0.47538 0.47592 0.47698 0.48041 Eigenvalues --- 0.48224 0.48744 0.49553 0.50030 0.52616 Eigenvalues --- 0.53266 0.54936 0.54949 0.56496 0.61042 Eigenvalues --- 0.62683 0.65406 1.29264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.23900016D-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: 1.82371 -0.82371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032433 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29754 -0.00001 0.00001 -0.00001 -0.00000 3.29754 R2 3.24180 0.00001 -0.00000 0.00001 0.00000 3.24181 R3 2.55525 -0.00000 0.00001 -0.00000 0.00000 2.55526 R4 2.53443 0.00000 0.00001 0.00000 0.00001 2.53445 R5 2.65847 0.00000 0.00000 -0.00000 0.00000 2.65848 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55767 0.00001 -0.00000 0.00002 0.00001 2.55769 R8 2.73947 -0.00000 0.00000 -0.00000 -0.00000 2.73947 R9 2.53305 -0.00000 -0.00000 -0.00000 -0.00000 2.53305 R10 2.45190 -0.00000 -0.00000 -0.00000 -0.00001 2.45190 R11 2.60655 -0.00001 0.00001 -0.00001 -0.00000 2.60654 R12 2.49797 0.00000 -0.00000 0.00000 0.00000 2.49797 R13 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R14 2.56132 -0.00001 0.00000 -0.00001 -0.00000 2.56131 R15 2.19211 -0.00001 -0.00000 -0.00000 -0.00001 2.19211 R16 2.94487 0.00000 -0.00000 0.00000 -0.00000 2.94487 R17 2.92718 -0.00000 -0.00001 -0.00000 -0.00002 2.92716 R18 2.90270 -0.00000 -0.00001 -0.00001 -0.00002 2.90268 R19 2.89532 0.00000 -0.00000 0.00001 0.00000 2.89532 R20 2.84884 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00001 -0.00000 0.00001 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63410 0.00000 -0.00002 0.00001 -0.00001 2.63408 R25 2.63591 -0.00001 0.00001 -0.00001 0.00000 2.63591 R26 2.06085 -0.00000 -0.00000 -0.00000 -0.00000 2.06085 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00001 0.00000 0.00001 2.61516 R30 2.62809 0.00000 -0.00001 0.00000 -0.00001 2.62808 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 -0.00001 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00001 0.00000 -0.00001 2.78868 R34 2.61908 -0.00000 -0.00002 -0.00000 -0.00002 2.61907 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00001 -0.00000 0.00001 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64668 -0.00000 -0.00001 0.00000 -0.00001 2.64667 R41 2.64619 0.00000 -0.00001 -0.00000 -0.00001 2.64618 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61826 -0.00001 0.00000 -0.00000 -0.00000 2.61826 R44 2.04892 0.00000 0.00001 0.00000 0.00001 2.04893 R45 2.61902 -0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64547 0.00000 -0.00001 0.00000 -0.00001 2.64547 R48 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R49 2.64441 -0.00000 0.00000 -0.00000 -0.00000 2.64441 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R51 2.71204 0.00000 0.00001 0.00000 0.00001 2.71206 A1 1.56205 0.00000 -0.00000 0.00000 -0.00000 1.56205 A2 1.87482 0.00000 0.00003 0.00000 0.00003 1.87485 A3 2.09758 0.00000 -0.00003 -0.00000 -0.00003 2.09754 A4 1.91110 -0.00000 0.00000 -0.00001 -0.00001 1.91109 A5 2.26767 0.00000 0.00002 0.00000 0.00002 2.26769 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79223 0.00000 -0.00000 0.00001 0.00001 1.79224 A8 1.79125 0.00001 -0.00001 0.00002 0.00001 1.79126 A9 1.87562 -0.00000 0.00002 -0.00000 0.00001 1.87563 A10 1.90169 -0.00000 0.00002 -0.00002 -0.00000 1.90169 A11 1.92926 -0.00000 0.00001 -0.00004 -0.00003 1.92923 A12 1.92494 0.00000 -0.00001 0.00003 0.00003 1.92496 A13 1.91081 0.00000 -0.00002 0.00004 0.00002 1.91084 A14 1.92106 -0.00000 -0.00001 -0.00001 -0.00002 1.92103 A15 1.94521 -0.00000 -0.00000 -0.00001 -0.00001 1.94520 A16 1.96080 0.00000 0.00001 -0.00001 0.00000 1.96080 A17 1.85598 0.00000 0.00001 0.00001 0.00002 1.85600 A18 1.92598 0.00000 0.00000 0.00001 0.00001 1.92599 A19 1.89789 0.00000 -0.00001 0.00001 -0.00001 1.89789 A20 1.87426 -0.00000 -0.00001 -0.00000 -0.00001 1.87425 A21 1.93199 -0.00000 -0.00000 -0.00001 -0.00002 1.93197 A22 1.89677 -0.00000 -0.00001 -0.00002 -0.00003 1.89675 A23 1.87798 0.00000 -0.00000 0.00002 0.00002 1.87800 A24 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00001 0.00001 0.00001 1.94872 A26 1.90699 0.00000 0.00001 0.00001 0.00001 1.90700 A27 2.14461 -0.00001 -0.00001 -0.00000 -0.00001 2.14460 A28 2.10713 0.00000 0.00001 -0.00001 -0.00000 2.10713 A29 2.03143 0.00000 -0.00000 0.00001 0.00001 2.03144 A30 1.92596 -0.00000 0.00000 -0.00001 -0.00000 1.92596 A31 1.92863 -0.00000 0.00001 -0.00001 0.00000 1.92863 A32 1.91840 0.00000 0.00001 0.00001 0.00001 1.91842 A33 1.90012 0.00000 -0.00001 0.00000 -0.00000 1.90012 A34 1.89796 -0.00000 -0.00001 0.00000 -0.00001 1.89795 A35 1.89210 -0.00000 -0.00000 0.00000 -0.00000 1.89210 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 -0.00001 0.00000 -0.00001 2.11326 A38 2.18406 -0.00000 0.00001 -0.00000 0.00001 2.18407 A39 2.08220 0.00000 -0.00001 0.00001 0.00000 2.08221 A40 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 A41 2.15858 -0.00000 0.00001 -0.00001 -0.00000 2.15858 A42 2.13259 -0.00000 -0.00000 -0.00001 -0.00001 2.13258 A43 2.06033 -0.00000 0.00000 -0.00001 -0.00000 2.06032 A44 2.09025 0.00000 0.00000 0.00001 0.00001 2.09026 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07396 0.00000 0.00000 -0.00001 -0.00000 2.07396 A47 2.20537 -0.00000 -0.00000 0.00000 -0.00000 2.20537 A48 2.04650 -0.00000 -0.00001 -0.00000 -0.00001 2.04650 A49 2.11164 -0.00000 -0.00001 -0.00000 -0.00002 2.11162 A50 2.12504 0.00000 0.00002 0.00000 0.00003 2.12507 A51 2.06624 -0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11998 0.00000 -0.00000 0.00000 0.00000 2.11998 A53 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14141 0.00001 -0.00000 0.00002 0.00002 2.14143 A56 2.21425 -0.00000 -0.00000 -0.00002 -0.00002 2.21423 A57 1.92097 -0.00000 0.00000 -0.00001 -0.00000 1.92096 A58 2.11075 0.00000 0.00001 0.00001 0.00002 2.11077 A59 2.25137 -0.00000 -0.00001 -0.00000 -0.00001 2.25135 A60 2.06824 -0.00000 0.00001 -0.00000 0.00000 2.06824 A61 2.08393 -0.00000 -0.00001 -0.00000 -0.00001 2.08392 A62 2.13102 0.00000 0.00000 0.00001 0.00001 2.13103 A63 2.12086 -0.00000 -0.00001 0.00000 -0.00000 2.12085 A64 2.08486 0.00000 0.00001 -0.00000 0.00000 2.08486 A65 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A66 2.00257 -0.00001 0.00001 -0.00002 -0.00001 2.00256 A67 2.12367 0.00000 0.00001 0.00001 0.00002 2.12369 A68 2.15694 0.00000 -0.00002 0.00001 -0.00001 2.15693 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10187 -0.00000 -0.00000 -0.00000 -0.00001 2.10186 A71 2.07400 0.00000 0.00001 -0.00000 0.00001 2.07401 A72 2.10758 -0.00000 0.00000 -0.00001 -0.00000 2.10758 A73 2.07781 0.00000 0.00001 -0.00000 0.00001 2.07781 A74 2.09779 0.00000 -0.00001 0.00001 -0.00000 2.09779 A75 2.08848 0.00000 0.00000 0.00000 0.00001 2.08849 A76 2.09894 -0.00000 -0.00001 0.00000 -0.00000 2.09894 A77 2.09574 -0.00000 0.00000 -0.00000 -0.00000 2.09574 A78 2.08817 0.00000 -0.00000 0.00001 0.00000 2.08817 A79 2.09987 -0.00000 0.00000 -0.00001 -0.00000 2.09987 A80 2.09515 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09739 -0.00000 0.00000 -0.00001 -0.00001 2.09738 A82 2.09246 0.00000 0.00000 0.00001 0.00001 2.09246 A83 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 -0.00003 0.00001 -0.00002 3.14158 A85 3.14105 -0.00000 0.00034 -0.00035 -0.00002 3.14103 D1 0.00693 -0.00000 0.00007 -0.00016 -0.00009 0.00684 D2 3.13875 -0.00000 0.00002 -0.00005 -0.00003 3.13872 D3 -0.00532 0.00000 -0.00006 0.00016 0.00010 -0.00522 D4 3.12257 0.00000 -0.00006 0.00005 -0.00001 3.12256 D5 -2.84386 0.00000 0.00020 0.00008 0.00029 -2.84357 D6 -0.75812 0.00000 0.00021 0.00011 0.00032 -0.75780 D7 1.35503 -0.00000 0.00021 0.00006 0.00027 1.35530 D8 3.03797 -0.00000 0.00002 -0.00023 -0.00021 3.03776 D9 0.00974 -0.00000 0.00011 -0.00012 -0.00001 0.00973 D10 -1.02758 0.00000 -0.00014 -0.00004 -0.00018 -1.02776 D11 1.05891 -0.00000 -0.00014 -0.00006 -0.00020 1.05871 D12 3.12192 0.00000 -0.00014 -0.00006 -0.00020 3.12172 D13 1.97451 -0.00000 -0.00025 -0.00017 -0.00043 1.97408 D14 -2.22218 -0.00000 -0.00026 -0.00020 -0.00045 -2.22264 D15 -0.15918 -0.00000 -0.00026 -0.00019 -0.00045 -0.15963 D16 -0.01588 0.00000 -0.00011 0.00007 -0.00004 -0.01592 D17 3.13217 0.00000 -0.00003 0.00008 0.00005 3.13221 D18 -3.02961 0.00000 -0.00000 0.00019 0.00019 -3.02942 D19 0.11843 0.00000 0.00008 0.00020 0.00028 0.11871 D20 -0.00642 0.00000 -0.00006 0.00011 0.00005 -0.00637 D21 -3.13778 0.00000 -0.00001 -0.00000 -0.00001 -3.13779 D22 0.00219 0.00000 0.00001 0.00002 0.00004 0.00223 D23 -3.12648 0.00000 0.00004 -0.00002 0.00002 -3.12646 D24 -0.00073 0.00000 -0.00008 0.00014 0.00006 -0.00067 D25 3.13562 -0.00000 -0.00003 0.00000 -0.00003 3.13559 D26 0.01427 0.00000 0.00006 0.00001 0.00007 0.01434 D27 -3.13411 -0.00000 -0.00003 0.00001 -0.00002 -3.13413 D28 -0.00838 -0.00000 0.00001 -0.00010 -0.00009 -0.00847 D29 3.13856 0.00000 -0.00003 0.00004 0.00001 3.13857 D30 -0.92193 -0.00000 -0.00005 0.00008 0.00003 -0.92190 D31 1.24992 0.00000 -0.00004 0.00007 0.00004 1.24996 D32 -2.98762 0.00000 -0.00004 0.00007 0.00003 -2.98759 D33 -2.99276 -0.00000 -0.00007 0.00008 0.00001 -2.99275 D34 -0.82091 0.00000 -0.00006 0.00008 0.00002 -0.82089 D35 1.22473 -0.00000 -0.00006 0.00008 0.00002 1.22475 D36 1.17412 -0.00000 -0.00004 0.00005 0.00001 1.17413 D37 -2.93721 0.00000 -0.00003 0.00004 0.00002 -2.93720 D38 -0.89158 -0.00000 -0.00003 0.00004 0.00002 -0.89156 D39 1.22995 -0.00000 -0.00004 -0.00005 -0.00010 1.22986 D40 -0.85423 -0.00000 -0.00003 -0.00002 -0.00006 -0.85429 D41 -2.96144 -0.00000 -0.00005 -0.00003 -0.00008 -2.96152 D42 -2.99841 -0.00000 -0.00002 -0.00005 -0.00007 -2.99848 D43 1.20059 -0.00000 -0.00001 -0.00002 -0.00003 1.20056 D44 -0.90662 -0.00000 -0.00002 -0.00003 -0.00005 -0.90667 D45 -0.88821 0.00000 -0.00006 0.00001 -0.00004 -0.88825 D46 -2.97240 0.00000 -0.00005 0.00005 0.00000 -2.97240 D47 1.20358 0.00000 -0.00006 0.00004 -0.00002 1.20356 D48 -3.07197 0.00000 -0.00010 -0.00004 -0.00014 -3.07211 D49 0.06317 0.00000 -0.00009 -0.00010 -0.00019 0.06298 D50 1.14829 0.00000 -0.00011 -0.00003 -0.00015 1.14815 D51 -1.99975 -0.00000 -0.00010 -0.00010 -0.00020 -1.99995 D52 -0.97036 -0.00000 -0.00008 -0.00009 -0.00018 -0.97053 D53 2.16479 -0.00000 -0.00007 -0.00016 -0.00023 2.16456 D54 1.11852 -0.00000 -0.00009 -0.00000 -0.00009 1.11843 D55 -0.98391 0.00000 -0.00009 0.00000 -0.00008 -0.98399 D56 -3.07150 -0.00000 -0.00009 0.00000 -0.00009 -3.07159 D57 -1.07277 -0.00000 -0.00010 0.00002 -0.00009 -1.07286 D58 3.10798 0.00000 -0.00010 0.00002 -0.00008 3.10790 D59 1.02039 -0.00000 -0.00011 0.00002 -0.00009 1.02030 D60 -3.12428 0.00000 -0.00009 0.00001 -0.00008 -3.12436 D61 1.05647 0.00000 -0.00009 0.00001 -0.00007 1.05640 D62 -1.03112 0.00000 -0.00009 0.00001 -0.00008 -1.03120 D63 1.92984 0.00000 0.00006 -0.00009 -0.00003 1.92982 D64 -1.22268 0.00000 0.00001 0.00003 0.00004 -1.22265 D65 -2.17090 -0.00000 0.00007 -0.00011 -0.00004 -2.17094 D66 0.95976 -0.00000 0.00001 0.00001 0.00003 0.95978 D67 -0.10487 -0.00000 0.00005 -0.00009 -0.00004 -0.10491 D68 3.02579 0.00000 -0.00001 0.00003 0.00002 3.02581 D69 -0.00460 -0.00000 0.00002 -0.00004 -0.00002 -0.00461 D70 3.13086 -0.00000 0.00002 -0.00004 -0.00002 3.13084 D71 -3.14000 0.00000 0.00001 0.00003 0.00003 -3.13997 D72 -0.00454 0.00000 0.00001 0.00002 0.00003 -0.00451 D73 -3.13276 0.00000 -0.00002 0.00005 0.00003 -3.13273 D74 0.01623 0.00000 -0.00003 0.00006 0.00003 0.01625 D75 0.00279 -0.00000 -0.00001 -0.00001 -0.00002 0.00276 D76 -3.13141 0.00000 -0.00002 -0.00000 -0.00002 -3.13144 D77 3.13848 -0.00000 -0.00000 -0.00002 -0.00002 3.13845 D78 -0.00160 -0.00000 0.00000 -0.00002 -0.00001 -0.00162 D79 0.00289 -0.00000 -0.00000 -0.00002 -0.00002 0.00287 D80 -3.13719 -0.00000 -0.00000 -0.00001 -0.00001 -3.13720 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D83 3.13452 -0.00000 0.00001 -0.00001 0.00000 3.13452 D84 -0.00668 -0.00000 0.00001 -0.00001 -0.00000 -0.00668 D85 0.00303 -0.00000 0.00004 -0.00014 -0.00010 0.00292 D86 -3.12344 0.00000 0.00004 -0.00002 0.00003 -3.12342 D87 3.13056 -0.00000 0.00001 -0.00010 -0.00009 3.13048 D88 0.00410 0.00000 0.00002 0.00002 0.00004 0.00414 D89 -2.92702 0.00000 0.00040 0.00001 0.00041 -2.92661 D90 0.21615 0.00000 0.00041 0.00000 0.00041 0.21657 D91 0.22913 0.00000 0.00043 -0.00003 0.00040 0.22953 D92 -2.91088 0.00000 0.00044 -0.00004 0.00040 -2.91048 D93 -3.14124 0.00000 -0.00001 0.00001 0.00000 -3.14124 D94 0.00067 0.00000 -0.00000 0.00000 -0.00000 0.00067 D95 -0.00117 0.00000 -0.00001 0.00000 -0.00001 -0.00118 D96 3.14074 0.00000 -0.00001 -0.00000 -0.00001 3.14073 D97 3.13965 -0.00000 0.00001 -0.00000 0.00001 3.13966 D98 -0.00226 -0.00000 0.00001 0.00000 0.00001 -0.00225 D99 -0.00233 0.00000 0.00001 0.00000 0.00001 -0.00232 D100 3.13894 0.00000 0.00001 0.00001 0.00001 3.13895 D101 -3.13077 0.00000 0.00001 0.00001 0.00002 -3.13076 D102 0.02381 0.00000 0.00002 0.00001 0.00003 0.02385 D103 0.00924 0.00000 0.00000 0.00001 0.00001 0.00926 D104 -3.11936 0.00000 0.00001 0.00002 0.00003 -3.11933 D105 3.13295 -0.00000 -0.00001 -0.00001 -0.00001 3.13294 D106 -0.00604 -0.00000 -0.00001 -0.00001 -0.00002 -0.00605 D107 -0.00710 -0.00000 0.00000 -0.00001 -0.00001 -0.00711 D108 3.13710 -0.00000 0.00000 -0.00002 -0.00001 3.13709 D109 -0.00522 -0.00000 -0.00000 -0.00001 -0.00001 -0.00523 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.12358 -0.00000 -0.00001 -0.00001 -0.00002 3.12356 D112 -0.01133 -0.00000 -0.00001 -0.00000 -0.00002 -0.01135 D113 0.00097 0.00000 -0.00001 0.00001 0.00000 0.00097 D114 -3.13860 0.00000 0.00001 0.00001 0.00001 -3.13859 D115 3.13993 0.00000 -0.00001 0.00001 0.00000 3.13993 D116 0.00035 0.00000 0.00001 0.00001 0.00001 0.00037 D117 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D118 -3.13980 -0.00000 -0.00000 0.00001 0.00001 -3.13979 D119 3.13388 -0.00000 -0.00000 -0.00001 -0.00001 3.13387 D120 -0.00488 -0.00000 0.00000 0.00000 0.00000 -0.00487 D121 0.00316 0.00000 0.00001 -0.00000 0.00000 0.00316 D122 -3.14127 0.00000 0.00001 -0.00001 -0.00001 -3.14128 D123 -3.14045 -0.00000 -0.00001 0.00000 -0.00001 -3.14045 D124 -0.00169 -0.00000 -0.00001 -0.00001 -0.00002 -0.00171 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001725 0.000006 NO RMS Displacement 0.000324 0.000004 NO Predicted change in Energy=-7.514756D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763620 -1.700196 2.596289 2 9 0 -3.549804 -1.001939 1.765848 3 9 0 -6.991588 -0.957798 -1.400079 4 8 0 -0.814882 0.237419 -1.264983 5 7 0 -2.120301 2.019286 0.701082 6 7 0 1.556024 -1.052183 0.249727 7 7 0 -1.849778 2.726005 -0.421078 8 7 0 -3.659640 3.572510 0.623793 9 7 0 8.634111 0.988294 -1.671141 10 6 0 -1.514375 -0.221951 -0.134148 11 6 0 -0.878585 -1.580260 0.289220 12 6 0 -1.368178 0.817766 1.004703 13 6 0 -2.998814 -0.433006 -0.467748 14 6 0 -0.819029 -2.561516 -0.885953 15 6 0 0.489747 -1.407616 0.897951 16 6 0 -3.943070 -0.807281 0.486845 17 6 0 -3.470868 -0.246580 -1.766998 18 6 0 2.659381 -0.983770 1.074626 19 6 0 -5.286060 -0.989954 0.207315 20 6 0 -4.809908 -0.419173 -2.100602 21 6 0 -3.204845 2.529966 1.300856 22 6 0 2.418012 -1.299648 2.383097 23 6 0 -5.695178 -0.787970 -1.101380 24 6 0 3.954515 -0.573882 0.498149 25 6 0 -2.800005 3.644923 -0.421608 26 6 0 5.152602 -0.726275 1.207324 27 6 0 3.991255 -0.017566 -0.786373 28 6 0 6.358182 -0.324095 0.655508 29 6 0 5.191405 0.386116 -1.349818 30 6 0 6.380479 0.235177 -0.627651 31 6 0 7.626792 0.651399 -1.204834 32 1 0 -1.529836 -1.997073 1.062237 33 1 0 -0.314172 1.082135 1.108901 34 1 0 -1.736627 0.429458 1.953048 35 1 0 -0.160855 -2.178675 -1.666687 36 1 0 -1.815314 -2.714722 -1.307420 37 1 0 -0.436104 -3.526541 -0.545971 38 1 0 -1.013460 1.184082 -1.365466 39 1 0 -2.758199 0.035225 -2.532191 40 1 0 -5.982908 -1.277386 0.984145 41 1 0 -5.163675 -0.272020 -3.113684 42 1 0 -3.614291 2.120822 2.213024 43 1 0 3.102947 -1.306514 3.217950 44 1 0 -2.867439 4.390924 -1.200220 45 1 0 5.152951 -1.173265 2.195144 46 1 0 3.065124 0.096579 -1.336941 47 1 0 7.281032 -0.446899 1.210694 48 1 0 5.211209 0.818485 -2.343727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447788 0.000000 3 F 8.755876 4.676636 0.000000 4 O 4.599505 4.266350 6.292733 0.000000 5 N 5.073791 3.507849 6.083366 2.957124 0.000000 6 N 2.560114 5.326409 8.705885 3.094934 4.811758 7 N 5.960336 4.644384 6.400551 2.824225 1.353469 8 N 7.159427 4.716136 5.976756 4.773149 2.188159 9 N 9.347918 12.814902 15.748753 9.487479 11.061093 10 C 3.850942 2.891597 5.669560 1.406805 2.467367 11 C 2.834394 3.106492 6.372597 2.392397 3.829912 12 C 3.663037 2.941115 6.368543 2.407159 1.449664 13 C 5.014978 2.369858 4.133629 2.419631 2.855115 14 C 3.920799 4.113570 6.398181 2.824485 5.019535 15 C 1.744982 4.151601 7.839238 3.014379 4.312165 16 C 5.234499 1.352183 3.588398 3.734416 3.370143 17 C 6.251573 3.613558 3.610531 2.746003 3.612423 18 C 2.534292 6.247567 9.963234 4.362978 5.657141 19 C 6.542956 2.333186 2.343838 4.864724 4.395607 20 C 7.400407 4.108153 2.353843 4.133958 4.585794 21 C 5.943159 3.579046 5.813688 4.189419 1.340432 22 C 1.715489 6.007034 10.147406 5.111034 5.868627 23 C 7.498065 3.587396 1.341172 4.989537 4.889714 24 C 3.981531 7.622669 11.116106 5.149174 6.608260 25 C 7.097706 5.190423 6.301731 4.032751 2.089289 26 C 4.705413 8.724666 12.423103 6.530839 7.790347 27 C 4.969032 8.021870 11.040087 4.836635 6.611537 28 C 6.079425 9.993023 13.521959 7.446908 8.796488 29 C 6.287268 9.383112 12.256995 6.008726 7.767528 30 C 6.759332 10.289306 13.447379 7.223533 8.787028 31 C 8.190340 11.682242 14.707980 8.452033 10.025441 32 H 2.775139 2.359158 6.080610 3.304552 4.075564 33 H 3.333965 3.904389 7.419176 2.568965 2.075252 34 H 3.346703 2.317661 6.386122 3.352941 2.059655 35 H 4.388230 4.965076 6.944101 2.535080 5.202753 36 H 4.787391 3.922633 5.467099 3.117339 5.151498 37 H 3.827359 4.627445 7.092412 3.850694 5.928563 38 H 5.212732 4.584414 6.350343 0.972471 2.488631 39 H 6.458808 4.491713 4.493256 2.328772 3.846748 40 H 6.949346 2.570394 2.608466 5.836241 5.086049 41 H 8.353221 5.191069 2.597692 4.752812 5.391164 42 H 5.823502 3.155275 5.825680 4.845661 2.127976 43 H 2.452325 6.816191 11.106188 6.150594 6.684152 44 H 8.043619 6.192427 6.757024 4.633442 3.130149 45 H 4.439009 8.715020 12.667355 7.041132 8.082376 46 H 4.898533 7.388594 10.112030 3.883228 5.893978 47 H 6.779918 10.859248 14.518430 8.493591 9.732771 48 H 7.108345 9.846720 12.367454 6.149398 8.028938 6 7 8 9 10 6 N 0.000000 7 N 5.130709 0.000000 8 N 6.980750 2.254756 0.000000 9 N 7.612660 10.700198 12.770326 0.000000 10 C 3.203748 2.980817 4.424315 10.335319 0.000000 11 C 2.491535 4.471203 5.864916 10.046486 1.558356 12 C 3.552134 2.430260 3.603402 10.355434 1.548989 13 C 4.652387 3.361817 4.203844 11.781053 1.536031 14 C 3.034590 5.407072 6.926375 10.128156 2.553876 15 C 1.297488 4.929507 6.488006 8.869684 2.547064 16 C 5.509650 4.205985 4.391088 12.886679 2.574258 17 C 5.475931 3.643583 4.509652 12.168181 2.548464 18 C 1.379324 6.027609 7.803394 6.864814 4.411547 19 C 6.842499 5.100124 4.861561 14.184965 3.864198 20 C 6.815412 4.634147 4.967794 13.524314 3.842704 21 C 6.050004 2.199931 1.323688 12.303269 3.534116 22 C 2.314202 6.502562 7.985670 7.766042 4.791829 23 C 7.380734 5.253373 5.112086 14.450199 4.328397 24 C 2.458301 6.739736 8.670854 5.389326 5.516558 25 C 6.441156 1.321871 1.355389 11.805000 4.085119 26 C 3.736118 7.975164 9.822202 4.831792 6.819272 27 C 2.841529 6.463613 8.568163 4.832254 5.547895 28 C 4.873960 8.822288 10.749014 3.509347 7.912721 29 C 4.224125 7.477693 9.611932 3.509715 6.842155 30 C 5.069758 8.601397 10.654009 2.595171 7.923462 31 C 6.470870 9.732607 11.800861 1.160014 9.245002 32 H 3.327991 4.960852 5.979009 10.940274 2.140709 33 H 2.964984 2.720520 4.198744 9.370657 2.164786 34 H 3.992257 3.305057 3.917100 10.999966 2.197752 35 H 2.808790 5.334781 7.110832 9.347788 2.830100 36 H 4.068743 5.512559 6.830842 11.092120 2.771469 37 H 3.274776 6.411584 7.883911 10.194045 3.500369 38 H 3.769877 1.992191 4.082157 9.654398 1.934939 39 H 5.247289 3.538690 4.825475 11.464488 2.713641 40 H 7.577967 5.923221 5.389704 15.028011 4.725707 41 H 7.554836 5.217298 5.568776 13.930119 4.711426 42 H 6.376101 3.227731 2.152931 12.899331 3.925232 43 H 3.356785 7.350729 8.733104 7.730662 5.807969 44 H 7.162177 2.101107 2.150443 12.003554 4.924013 45 H 4.091111 8.431319 10.131796 5.633735 7.126278 46 H 2.472762 5.648801 7.819784 5.649820 4.745523 47 H 5.836569 9.803147 11.670407 3.492216 8.900471 48 H 4.856519 7.562589 9.751041 3.492487 7.155294 11 12 13 14 15 11 C 0.000000 12 C 2.549931 0.000000 13 C 2.526770 2.528145 0.000000 14 C 1.532136 3.910970 3.075209 0.000000 15 C 1.507545 2.900966 3.871054 2.495335 0.000000 16 C 3.166642 3.088531 1.393897 3.836867 4.492135 17 C 3.567445 3.638195 1.394862 3.628693 4.912884 18 C 3.672855 4.412669 5.890452 4.293307 2.217695 19 C 4.447584 4.387878 2.448958 4.859980 5.831926 20 C 4.744963 4.797754 2.438538 4.689575 6.168848 21 C 4.829995 2.528376 3.456821 6.033029 5.414508 22 C 3.915433 4.551774 6.182264 4.770475 2.436293 23 C 5.075535 5.073155 2.792466 5.193139 6.529516 24 C 4.941184 5.524884 7.021509 5.352864 3.586024 25 C 5.612457 3.475242 4.083033 6.531444 6.171860 26 C 6.160147 6.704154 8.326911 6.588649 4.722515 27 C 5.226304 5.712203 7.009650 5.442466 4.126712 28 C 7.354109 7.818083 9.424805 7.674276 5.972548 29 C 6.587705 6.982708 8.278206 6.710366 5.511399 30 C 7.538599 7.940131 9.404424 7.727945 6.302932 31 C 8.919301 9.263866 10.706201 9.041925 7.720017 32 H 1.093351 2.820064 2.635347 2.149252 2.110253 33 H 2.842320 1.091639 3.462481 4.184556 2.624813 34 H 2.746548 1.088988 2.863077 4.224670 3.073241 35 H 2.167674 4.191970 3.541021 1.090553 2.755936 36 H 2.171111 4.245505 2.704062 1.092561 3.447535 37 H 2.163642 4.705992 4.017906 1.092472 2.726162 38 H 3.224556 2.424399 2.713393 3.781168 3.754941 39 H 3.755410 3.879967 2.130507 3.635043 4.939313 40 H 5.160307 5.068117 3.424293 5.640204 6.474539 41 H 5.626122 5.705659 3.422502 5.392636 7.024527 42 H 4.988298 2.864091 3.753317 6.272275 5.569777 43 H 4.950252 5.422360 7.181843 5.813686 3.495916 44 H 6.467535 4.458354 4.880991 7.254733 7.021117 45 H 6.338581 6.921450 8.607569 6.861847 4.845936 46 H 4.583561 5.065331 6.148765 4.728161 3.726918 47 H 8.289328 8.743606 10.415978 8.630094 6.866027 48 H 7.054926 7.382433 8.514107 7.064933 6.144608 16 17 18 19 20 16 C 0.000000 17 C 2.370057 0.000000 18 C 6.630912 6.796927 0.000000 19 C 1.383881 2.783063 7.992640 0.000000 20 C 2.756251 1.390723 8.135793 2.424664 0.000000 21 C 3.513518 4.146289 6.840078 4.232862 4.779495 22 C 6.655942 7.280875 1.367528 8.011408 8.551118 23 C 2.364892 2.384052 8.635507 1.385950 1.384976 24 C 7.901041 7.770092 1.475705 9.254508 9.142896 25 C 4.685511 4.171802 7.312210 5.296990 4.834833 26 C 9.124522 9.134600 2.509993 10.489766 10.501823 27 C 8.074544 7.529765 2.484101 9.380913 8.907804 28 C 10.313957 10.123476 3.780471 11.671873 11.503540 29 C 9.393410 8.695361 3.763730 10.681549 10.061731 30 C 10.435732 9.928708 4.269678 11.760368 11.305863 31 C 11.783516 11.148114 5.704813 13.093126 12.514793 32 H 2.751432 3.851805 4.310044 3.981758 4.822053 33 H 4.138326 4.472248 3.620933 5.461325 5.724201 34 H 2.923639 4.159731 4.700396 4.202474 5.157258 35 H 4.563286 3.833958 4.110514 5.585040 4.989772 36 H 3.374176 3.007290 5.356607 4.161168 3.855681 37 H 4.556303 4.632369 4.321348 5.524834 5.585945 38 H 3.997399 2.871737 4.913592 5.045313 4.186152 39 H 3.350868 1.082973 6.587689 3.866001 2.145287 40 H 2.151568 3.865449 8.647748 1.082441 3.410004 41 H 3.839296 2.163286 8.902176 3.399918 1.083116 42 H 3.414905 4.633114 7.091784 4.061355 5.146693 43 H 7.573277 8.317945 2.212409 8.918496 9.575367 44 H 5.569965 4.710818 8.037910 6.065041 5.265065 45 H 9.262280 9.535594 2.740321 10.628171 10.875691 46 H 7.297805 6.559108 2.673469 8.561983 7.928765 47 H 11.253191 11.158410 4.654718 12.618775 12.536199 48 H 9.718852 8.766153 4.630884 10.953124 10.100183 21 22 23 24 25 21 C 0.000000 22 C 6.888666 0.000000 23 C 4.793871 8.844617 0.000000 24 C 7.844402 2.537834 9.783705 0.000000 25 C 2.091389 7.716402 5.338039 8.016721 0.000000 26 C 8.969881 3.031366 11.090908 1.400558 9.219802 27 C 7.913932 3.763558 9.722126 1.400298 7.724513 28 C 10.000682 4.411485 12.189558 2.421729 10.039207 29 C 9.061964 4.946530 10.952528 2.422081 8.680094 30 C 10.043090 5.207824 12.128180 2.794156 9.795413 31 C 11.275277 6.619005 13.399902 4.229313 10.876246 32 H 4.832875 4.220969 4.846982 5.694012 5.970532 33 H 3.238681 3.842043 6.110471 4.619210 3.884547 34 H 2.644457 4.520595 5.146046 5.959238 4.136300 35 H 6.343776 4.880983 5.734314 4.919161 6.513804 36 H 6.020021 5.791667 4.336838 6.413595 6.496104 37 H 6.910715 4.656659 5.955342 5.393136 7.552046 38 H 3.704436 5.656468 5.086965 5.589657 3.184078 39 H 4.595158 7.261894 3.369082 7.390162 4.181654 40 H 4.723755 8.516632 2.161419 9.974141 6.027946 41 H 5.583575 9.420860 2.144311 9.812127 5.308169 42 H 1.080322 6.936658 4.876109 8.215172 3.150751 43 H 7.627718 1.079890 9.814912 2.942658 8.521030 44 H 3.135664 8.553289 5.901425 8.606556 1.080417 45 H 9.185120 2.744301 11.344488 2.162244 9.659805 46 H 7.224394 4.025778 8.807997 2.146646 6.915802 47 H 10.900618 5.074512 13.184992 3.404344 11.001578 48 H 9.329637 5.884836 11.093845 3.405029 8.709928 26 27 28 29 30 26 C 0.000000 27 C 2.413674 0.000000 28 C 1.385523 2.788427 0.000000 29 C 2.788887 1.385925 2.426336 0.000000 30 C 2.408153 2.407792 1.399921 1.399360 0.000000 31 C 3.719961 3.720182 2.453943 2.454080 1.435158 32 H 6.803745 6.149655 8.073730 7.528126 8.391171 33 H 5.758963 4.830954 6.833986 6.069689 6.967877 34 H 7.025190 6.364974 8.232702 7.675182 8.519693 35 H 6.213069 4.762916 7.164489 5.943504 7.049492 36 H 7.670053 6.423581 8.739235 7.662317 8.736992 37 H 6.492239 5.654398 7.606677 6.901008 7.786077 38 H 6.949030 5.179429 7.791023 6.255984 7.491003 39 H 8.783201 6.971786 9.664313 8.044708 9.337168 40 H 11.151372 10.208125 12.382216 11.536025 12.559422 41 H 11.193883 9.449543 12.122818 10.524829 11.819692 42 H 9.272314 8.450647 10.385264 9.656259 10.560328 43 H 2.929229 4.299428 4.257677 5.300109 5.282771 44 H 9.813411 8.163806 10.525551 9.000324 10.154903 45 H 1.084246 3.402149 2.131701 3.872971 3.385070 46 H 3.392334 1.083454 3.871828 2.145941 3.393211 47 H 2.146690 3.872368 1.083957 3.408325 2.157714 48 H 3.872941 2.147701 3.408291 1.084062 2.156933 31 32 33 34 35 31 C 0.000000 32 H 9.797850 0.000000 33 H 8.282380 3.310821 0.000000 34 H 9.884083 2.593137 1.778187 0.000000 35 H 8.298800 3.058450 4.284889 4.731585 0.000000 36 H 10.024703 2.492346 4.744276 4.530199 1.775854 37 H 9.104921 2.474238 4.898302 4.856582 1.774404 38 H 8.658147 4.034864 2.573303 3.479218 3.482213 39 H 10.487592 4.308018 4.508529 4.616968 3.520887 40 H 13.918900 4.511529 6.141454 4.677926 6.460305 41 H 12.965047 5.798181 6.571273 6.156988 5.545930 42 H 11.840731 4.756713 3.631631 2.540457 6.742704 43 H 6.622660 5.156224 4.672305 5.294814 5.939086 44 H 11.140599 6.907561 4.774861 5.187971 7.120591 45 H 4.583573 6.828015 6.013002 7.077684 6.645384 46 H 4.597183 5.590447 4.286387 5.830236 3.961371 47 H 2.675927 8.947428 7.748254 9.090504 8.164560 48 H 2.675824 8.060375 6.520736 8.178389 6.188734 36 37 38 39 40 36 H 0.000000 37 H 1.772308 0.000000 38 H 3.980830 4.816106 0.000000 39 H 3.154569 4.692907 2.392746 0.000000 40 H 4.968505 6.177944 6.022865 4.948365 0.000000 41 H 4.521162 6.287685 4.732947 2.493762 4.298152 42 H 6.245985 7.043127 4.521880 5.253539 4.320683 43 H 6.830177 5.623211 6.644966 8.319700 9.356468 44 H 7.183917 8.308170 3.707881 4.556116 6.826956 45 H 7.949891 6.655010 7.500643 9.294861 11.201996 46 H 5.632315 5.100121 4.221176 5.945038 9.441510 47 H 9.707082 8.492600 8.837154 10.725101 13.291844 48 H 7.932813 7.348695 6.311669 8.010024 11.864892 41 42 43 44 45 41 H 0.000000 42 H 6.041532 0.000000 43 H 10.464072 7.607746 0.000000 44 H 5.538690 4.166700 9.360904 0.000000 45 H 11.637382 9.365675 2.294865 10.335151 0.000000 46 H 8.426495 7.830352 4.766250 7.324984 4.295014 47 H 13.175794 11.238591 4.714277 11.498195 2.454685 48 H 10.460414 10.017461 6.316062 8.906991 4.956996 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.477992 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833674 0.0627062 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8351777700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7930644415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000010 -0.000008 0.000002 Rot= 1.000000 0.000011 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1631 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3450 3029. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 -0.000003096 -0.000006877 -0.000010911 2 9 -0.000000440 -0.000001611 -0.000003149 3 9 0.000000158 0.000002301 0.000001711 4 8 0.000006351 -0.000001885 -0.000000158 5 7 0.000005252 -0.000000773 0.000013768 6 7 0.000006128 -0.000000558 0.000002398 7 7 -0.000000018 0.000005229 -0.000002969 8 7 0.000004323 -0.000013627 -0.000001242 9 7 -0.000004066 0.000001439 -0.000000061 10 6 -0.000001006 -0.000006091 0.000003794 11 6 0.000001486 -0.000000019 -0.000002826 12 6 -0.000004039 0.000001068 -0.000000565 13 6 -0.000002565 0.000002124 -0.000017693 14 6 -0.000000141 -0.000001627 -0.000008666 15 6 -0.000002727 0.000000536 0.000008395 16 6 -0.000005114 -0.000004801 0.000012036 17 6 0.000002488 0.000004232 0.000005985 18 6 -0.000008837 -0.000005559 -0.000009008 19 6 0.000004916 0.000000874 0.000003565 20 6 -0.000005669 0.000000858 0.000003603 21 6 -0.000001160 -0.000001799 0.000005641 22 6 0.000005422 0.000001984 0.000004202 23 6 0.000001348 0.000003616 -0.000007573 24 6 0.000004960 -0.000002122 -0.000000076 25 6 -0.000003288 0.000009537 0.000011274 26 6 0.000004850 -0.000000186 -0.000003364 27 6 -0.000001801 0.000005188 -0.000008249 28 6 -0.000006300 -0.000003919 0.000003280 29 6 -0.000000205 -0.000001220 0.000005774 30 6 0.000000948 0.000003334 -0.000007940 31 6 0.000003048 0.000001607 0.000000156 32 1 0.000001547 -0.000000909 -0.000002103 33 1 0.000000637 -0.000001601 0.000001796 34 1 -0.000000328 -0.000001979 0.000001078 35 1 -0.000000575 0.000002659 -0.000001000 36 1 -0.000000579 0.000002814 -0.000002311 37 1 -0.000000967 0.000001081 -0.000004508 38 1 -0.000002071 0.000004489 0.000001222 39 1 0.000000311 0.000002099 0.000001491 40 1 -0.000000759 -0.000001756 -0.000000445 41 1 -0.000001859 0.000004458 0.000000994 42 1 -0.000000079 0.000001161 0.000006085 43 1 0.000001990 -0.000003475 -0.000003496 44 1 0.000000509 0.000001279 0.000005603 45 1 -0.000000263 -0.000004147 -0.000002164 46 1 0.000000165 0.000000578 0.000000634 47 1 0.000001739 -0.000001827 -0.000002359 48 1 -0.000000629 0.000003817 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017693 RMS 0.000004461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009660 RMS 0.000002125 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= -8.34D-09 DEPred=-7.51D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.47D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00322 0.00377 0.00534 0.00713 Eigenvalues --- 0.00754 0.00933 0.01290 0.01487 0.01558 Eigenvalues --- 0.01769 0.01812 0.01839 0.02098 0.02099 Eigenvalues --- 0.02138 0.02152 0.02159 0.02183 0.02189 Eigenvalues --- 0.02197 0.02207 0.02213 0.02218 0.02220 Eigenvalues --- 0.02246 0.02253 0.02277 0.02286 0.02297 Eigenvalues --- 0.02434 0.02493 0.02511 0.02712 0.03353 Eigenvalues --- 0.03843 0.04851 0.04915 0.05146 0.05515 Eigenvalues --- 0.05612 0.05687 0.05974 0.06475 0.06690 Eigenvalues --- 0.07392 0.07757 0.08450 0.09300 0.12767 Eigenvalues --- 0.14772 0.15911 0.15955 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16028 0.16081 0.16116 0.16442 0.17039 Eigenvalues --- 0.17714 0.19155 0.20464 0.22002 0.22339 Eigenvalues --- 0.22771 0.23168 0.23586 0.23824 0.24142 Eigenvalues --- 0.24228 0.24645 0.24907 0.25000 0.25080 Eigenvalues --- 0.25130 0.25236 0.25884 0.26104 0.27005 Eigenvalues --- 0.27572 0.28944 0.28969 0.29823 0.31365 Eigenvalues --- 0.31759 0.32812 0.33439 0.33684 0.34506 Eigenvalues --- 0.34540 0.34617 0.34673 0.34859 0.35276 Eigenvalues --- 0.35397 0.35491 0.35500 0.35577 0.35639 Eigenvalues --- 0.35699 0.35844 0.35952 0.36033 0.36132 Eigenvalues --- 0.36337 0.39639 0.40438 0.41963 0.42609 Eigenvalues --- 0.43150 0.43457 0.45012 0.45915 0.46640 Eigenvalues --- 0.46773 0.47377 0.47635 0.47649 0.47950 Eigenvalues --- 0.48388 0.48859 0.49590 0.51410 0.52459 Eigenvalues --- 0.53052 0.54323 0.55502 0.56719 0.61048 Eigenvalues --- 0.62981 0.65863 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.53902286D-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: 1.74623 -0.74623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030578 RMS(Int)= 0.00000003 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 3.29754 -0.00001 -0.00000 -0.00001 -0.00002 3.29752 R2 3.24181 0.00000 0.00000 0.00001 0.00001 3.24182 R3 2.55526 -0.00000 0.00000 -0.00001 -0.00000 2.55525 R4 2.53445 -0.00000 0.00001 -0.00000 0.00001 2.53446 R5 2.65848 0.00000 0.00000 0.00000 0.00001 2.65848 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55769 0.00001 0.00001 0.00001 0.00002 2.55771 R8 2.73947 0.00000 -0.00000 0.00000 0.00000 2.73947 R9 2.53305 0.00000 -0.00000 0.00000 -0.00000 2.53305 R10 2.45190 0.00000 -0.00000 0.00000 0.00000 2.45190 R11 2.60654 -0.00001 -0.00000 -0.00001 -0.00001 2.60653 R12 2.49797 0.00000 0.00000 0.00000 0.00000 2.49797 R13 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R14 2.56131 -0.00001 -0.00000 -0.00001 -0.00001 2.56131 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19210 R16 2.94487 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92716 0.00001 -0.00001 0.00002 0.00001 2.92717 R18 2.90268 0.00001 -0.00002 0.00002 -0.00000 2.90268 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 0.00000 2.06614 R22 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63408 0.00001 -0.00001 0.00001 0.00000 2.63409 R25 2.63591 -0.00001 0.00000 -0.00001 -0.00001 2.63590 R26 2.06085 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61516 -0.00000 0.00001 -0.00001 0.00000 2.61516 R30 2.62808 0.00000 -0.00000 0.00001 0.00000 2.62809 R31 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78868 0.00000 -0.00001 0.00000 -0.00000 2.78868 R34 2.61907 0.00000 -0.00001 0.00001 -0.00001 2.61906 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61723 -0.00000 0.00000 -0.00001 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64618 0.00000 -0.00000 0.00000 -0.00000 2.64618 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04893 0.00000 0.00001 -0.00000 0.00001 2.04893 R45 2.61902 -0.00000 0.00000 -0.00000 0.00000 2.61902 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64547 0.00000 -0.00001 0.00000 -0.00000 2.64547 R48 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 R49 2.64441 -0.00000 -0.00000 -0.00000 -0.00000 2.64441 R50 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R51 2.71206 -0.00000 0.00001 -0.00000 0.00000 2.71206 A1 1.56205 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00003 -0.00001 0.00002 1.87487 A3 2.09754 0.00000 -0.00002 0.00001 -0.00001 2.09753 A4 1.91109 -0.00000 -0.00001 -0.00000 -0.00001 1.91108 A5 2.26769 -0.00000 0.00001 -0.00001 -0.00000 2.26768 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00001 0.00000 0.00001 1.79225 A8 1.79126 0.00001 0.00001 0.00001 0.00002 1.79128 A9 1.87563 -0.00000 0.00001 -0.00002 -0.00001 1.87562 A10 1.90169 0.00000 -0.00000 0.00000 -0.00000 1.90169 A11 1.92923 0.00000 -0.00002 0.00002 -0.00001 1.92922 A12 1.92496 0.00000 0.00002 -0.00000 0.00002 1.92498 A13 1.91084 0.00000 0.00002 0.00000 0.00002 1.91085 A14 1.92103 -0.00000 -0.00002 0.00000 -0.00002 1.92101 A15 1.94520 -0.00000 -0.00001 -0.00001 -0.00002 1.94518 A16 1.96080 -0.00000 0.00000 -0.00000 -0.00000 1.96080 A17 1.85600 0.00000 0.00001 -0.00000 0.00001 1.85601 A18 1.92599 0.00000 0.00001 0.00000 0.00001 1.92601 A19 1.89789 0.00000 -0.00000 0.00001 0.00000 1.89789 A20 1.87425 -0.00000 -0.00001 0.00000 -0.00000 1.87424 A21 1.93197 0.00001 -0.00001 0.00003 0.00002 1.93199 A22 1.89675 -0.00000 -0.00002 0.00000 -0.00002 1.89673 A23 1.87800 -0.00000 0.00001 -0.00001 -0.00000 1.87800 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90061 A25 1.94872 -0.00000 0.00001 -0.00001 -0.00000 1.94872 A26 1.90700 0.00000 0.00001 -0.00001 0.00000 1.90700 A27 2.14460 -0.00001 -0.00001 -0.00001 -0.00002 2.14458 A28 2.10713 0.00001 -0.00000 0.00001 0.00001 2.10714 A29 2.03144 0.00000 0.00001 0.00000 0.00001 2.03145 A30 1.92596 -0.00000 -0.00000 -0.00001 -0.00001 1.92595 A31 1.92863 -0.00000 0.00000 -0.00001 -0.00001 1.92862 A32 1.91842 0.00000 0.00001 0.00000 0.00001 1.91843 A33 1.90012 0.00000 -0.00000 0.00000 0.00000 1.90012 A34 1.89795 0.00000 -0.00001 0.00001 0.00000 1.89795 A35 1.89210 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11326 0.00000 -0.00001 0.00001 -0.00000 2.11326 A38 2.18407 -0.00000 0.00001 -0.00001 -0.00000 2.18407 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04239 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00001 2.15857 A42 2.13258 -0.00000 -0.00001 0.00000 -0.00001 2.13257 A43 2.06032 -0.00000 -0.00000 -0.00000 -0.00001 2.06032 A44 2.09026 0.00000 0.00001 0.00000 0.00001 2.09027 A45 2.00377 0.00000 0.00000 0.00000 0.00001 2.00378 A46 2.07396 0.00000 -0.00000 0.00000 0.00000 2.07396 A47 2.20537 -0.00000 -0.00000 -0.00001 -0.00001 2.20536 A48 2.04650 0.00000 -0.00001 0.00000 -0.00000 2.04649 A49 2.11162 0.00000 -0.00001 0.00001 -0.00001 2.11161 A50 2.12507 -0.00000 0.00002 -0.00001 0.00001 2.12508 A51 2.06624 0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 -0.00001 -0.00001 1.92749 A55 2.14143 0.00000 0.00001 0.00001 0.00002 2.14146 A56 2.21423 -0.00000 -0.00001 -0.00001 -0.00002 2.21422 A57 1.92096 -0.00000 -0.00000 -0.00001 -0.00001 1.92095 A58 2.11077 0.00000 0.00001 0.00001 0.00003 2.11080 A59 2.25135 -0.00000 -0.00001 -0.00000 -0.00001 2.25134 A60 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A61 2.08392 0.00000 -0.00001 0.00000 -0.00000 2.08391 A62 2.13103 0.00000 0.00001 0.00000 0.00001 2.13103 A63 2.12085 -0.00000 -0.00000 -0.00000 -0.00000 2.12085 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07747 0.00000 0.00000 0.00000 0.00001 2.07747 A66 2.00256 -0.00000 -0.00001 -0.00001 -0.00002 2.00254 A67 2.12369 0.00000 0.00002 -0.00000 0.00001 2.12370 A68 2.15693 0.00000 -0.00001 0.00001 0.00001 2.15694 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10186 -0.00000 -0.00000 -0.00001 -0.00001 2.10185 A71 2.07401 0.00000 0.00001 0.00001 0.00001 2.07402 A72 2.10758 -0.00000 -0.00000 -0.00001 -0.00001 2.10757 A73 2.07781 0.00000 0.00000 -0.00000 0.00000 2.07781 A74 2.09779 0.00000 -0.00000 0.00001 0.00001 2.09780 A75 2.08849 0.00000 0.00000 -0.00000 0.00000 2.08849 A76 2.09894 0.00000 -0.00000 0.00001 0.00000 2.09894 A77 2.09574 -0.00000 -0.00000 -0.00001 -0.00001 2.09573 A78 2.08817 0.00000 0.00000 0.00000 0.00001 2.08818 A79 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 -0.00001 -0.00000 -0.00001 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09247 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14158 0.00000 -0.00002 0.00002 0.00000 3.14158 A85 3.14103 -0.00000 -0.00001 0.00005 0.00004 3.14107 D1 0.00684 0.00000 -0.00007 0.00017 0.00010 0.00694 D2 3.13872 0.00000 -0.00002 0.00010 0.00007 3.13879 D3 -0.00522 -0.00000 0.00008 -0.00018 -0.00010 -0.00532 D4 3.12256 -0.00000 -0.00001 -0.00007 -0.00008 3.12247 D5 -2.84357 -0.00000 0.00021 -0.00006 0.00015 -2.84342 D6 -0.75780 -0.00000 0.00024 -0.00008 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1.20056 -0.00000 -0.00002 -0.00004 -0.00006 1.20051 D44 -0.90667 -0.00000 -0.00004 -0.00002 -0.00006 -0.90673 D45 -0.88825 0.00000 -0.00003 -0.00001 -0.00004 -0.88829 D46 -2.97240 -0.00000 0.00000 -0.00003 -0.00003 -2.97243 D47 1.20356 -0.00000 -0.00002 -0.00002 -0.00004 1.20352 D48 -3.07211 -0.00000 -0.00010 0.00001 -0.00010 -3.07221 D49 0.06298 -0.00000 -0.00014 -0.00001 -0.00015 0.06283 D50 1.14815 0.00000 -0.00011 0.00002 -0.00009 1.14806 D51 -1.99995 0.00000 -0.00015 0.00000 -0.00015 -2.00009 D52 -0.97053 -0.00000 -0.00013 0.00002 -0.00011 -0.97065 D53 2.16456 -0.00000 -0.00017 0.00000 -0.00017 2.16439 D54 1.11843 -0.00000 -0.00007 0.00006 -0.00000 1.11843 D55 -0.98399 0.00000 -0.00006 0.00007 0.00001 -0.98399 D56 -3.07159 0.00000 -0.00007 0.00007 0.00000 -3.07159 D57 -1.07286 0.00000 -0.00006 0.00007 0.00001 -1.07285 D58 3.10790 0.00000 -0.00006 0.00008 0.00001 3.10791 D59 1.02030 0.00000 -0.00007 0.00008 0.00001 1.02031 D60 -3.12436 -0.00000 -0.00006 0.00006 0.00000 -3.12435 D61 1.05640 0.00000 -0.00005 0.00006 0.00001 1.05641 D62 -1.03120 0.00000 -0.00006 0.00007 0.00001 -1.03119 D63 1.92982 0.00000 -0.00002 0.00008 0.00006 1.92988 D64 -1.22265 0.00000 0.00003 0.00000 0.00003 -1.22261 D65 -2.17094 -0.00000 -0.00003 0.00007 0.00004 -2.17090 D66 0.95978 -0.00000 0.00002 -0.00001 0.00001 0.95980 D67 -0.10491 0.00000 -0.00003 0.00008 0.00005 -0.10486 D68 3.02581 0.00000 0.00002 0.00001 0.00002 3.02583 D69 -0.00461 -0.00000 -0.00001 -0.00002 -0.00003 -0.00465 D70 3.13084 -0.00000 -0.00001 -0.00003 -0.00005 3.13079 D71 -3.13997 0.00000 0.00003 -0.00000 0.00002 -3.13994 D72 -0.00451 -0.00000 0.00002 -0.00002 0.00001 -0.00450 D73 -3.13273 0.00000 0.00002 0.00003 0.00005 -3.13268 D74 0.01625 0.00000 0.00002 0.00004 0.00006 0.01631 D75 0.00276 0.00000 -0.00002 0.00001 -0.00001 0.00276 D76 -3.13144 0.00000 -0.00002 0.00002 0.00000 -3.13143 D77 3.13845 -0.00000 -0.00002 -0.00001 -0.00002 3.13843 D78 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D79 0.00287 0.00000 -0.00002 0.00001 -0.00001 0.00286 D80 -3.13720 0.00000 -0.00001 0.00001 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D83 3.13452 -0.00000 0.00000 -0.00001 -0.00001 3.13451 D84 -0.00668 -0.00000 -0.00000 -0.00002 -0.00002 -0.00669 D85 0.00292 0.00000 -0.00008 0.00017 0.00009 0.00302 D86 -3.12342 0.00000 0.00002 0.00005 0.00007 -3.12335 D87 3.13048 0.00000 -0.00007 0.00008 0.00001 3.13049 D88 0.00414 -0.00000 0.00003 -0.00004 -0.00001 0.00412 D89 -2.92661 -0.00000 0.00031 0.00010 0.00040 -2.92621 D90 0.21657 0.00000 0.00031 0.00012 0.00042 0.21699 D91 0.22953 0.00000 0.00029 0.00019 0.00048 0.23001 D92 -2.91048 0.00000 0.00030 0.00021 0.00051 -2.90997 D93 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D94 0.00067 0.00000 -0.00000 0.00001 0.00000 0.00067 D95 -0.00118 0.00000 -0.00001 0.00001 0.00000 -0.00118 D96 3.14073 0.00000 -0.00001 0.00001 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D98 -0.00225 -0.00000 0.00001 -0.00001 -0.00000 -0.00225 D99 -0.00232 -0.00000 0.00001 -0.00001 0.00000 -0.00232 D100 3.13895 -0.00000 0.00001 -0.00000 0.00001 3.13896 D101 -3.13076 0.00000 0.00001 0.00003 0.00004 -3.13072 D102 0.02385 0.00000 0.00002 0.00003 0.00006 0.02390 D103 0.00926 0.00000 0.00001 0.00001 0.00002 0.00927 D104 -3.11933 0.00000 0.00002 0.00001 0.00003 -3.11929 D105 3.13294 -0.00000 -0.00001 -0.00003 -0.00004 3.13290 D106 -0.00605 -0.00000 -0.00001 -0.00003 -0.00004 -0.00609 D107 -0.00711 -0.00000 -0.00001 -0.00001 -0.00001 -0.00712 D108 3.13709 -0.00000 -0.00001 -0.00001 -0.00002 3.13707 D109 -0.00523 0.00000 -0.00001 -0.00000 -0.00001 -0.00523 D110 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D111 3.12356 -0.00000 -0.00002 -0.00001 -0.00002 3.12354 D112 -0.01135 -0.00000 -0.00001 -0.00001 -0.00002 -0.01137 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00037 0.00000 0.00001 0.00000 0.00001 0.00038 D117 -0.00105 -0.00000 -0.00000 -0.00000 -0.00001 -0.00105 D118 -3.13979 -0.00000 0.00001 -0.00001 -0.00001 -3.13980 D119 3.13387 -0.00000 -0.00001 -0.00001 -0.00001 3.13386 D120 -0.00487 -0.00000 0.00000 -0.00002 -0.00001 -0.00488 D121 0.00316 0.00000 0.00000 0.00000 0.00001 0.00317 D122 -3.14128 0.00000 -0.00001 0.00001 0.00001 -3.14127 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00171 0.00000 -0.00001 0.00001 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001770 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-4.320773D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763634 -1.700323 2.596312 2 9 0 -3.549686 -1.002099 1.765906 3 9 0 -6.991680 -0.957563 -1.399790 4 8 0 -0.814879 0.237203 -1.265040 5 7 0 -2.120131 2.019291 0.700913 6 7 0 1.556016 -1.052308 0.249749 7 7 0 -1.849442 2.725981 -0.421239 8 7 0 -3.659587 3.572367 0.623201 9 7 0 8.633996 0.988655 -1.671018 10 6 0 -1.514359 -0.222069 -0.134152 11 6 0 -0.878597 -1.580371 0.289270 12 6 0 -1.368105 0.817731 1.004622 13 6 0 -2.998817 -0.433072 -0.467700 14 6 0 -0.819078 -2.561658 -0.885882 15 6 0 0.489742 -1.407726 0.897988 16 6 0 -3.943026 -0.807356 0.486940 17 6 0 -3.470942 -0.246527 -1.766903 18 6 0 2.659365 -0.983842 1.074646 19 6 0 -5.286046 -0.989937 0.207486 20 6 0 -4.810017 -0.419023 -2.100424 21 6 0 -3.204831 2.529923 1.300442 22 6 0 2.418002 -1.299641 2.383137 23 6 0 -5.695235 -0.787838 -1.101166 24 6 0 3.954481 -0.573896 0.498172 25 6 0 -2.799715 3.644852 -0.421995 26 6 0 5.152623 -0.726672 1.207165 27 6 0 3.991136 -0.017109 -0.786148 28 6 0 6.358182 -0.324392 0.655379 29 6 0 5.191267 0.386675 -1.349558 30 6 0 6.380402 0.235364 -0.627570 31 6 0 7.626694 0.651701 -1.204722 32 1 0 -1.529848 -1.997150 1.062307 33 1 0 -0.314085 1.082042 1.108812 34 1 0 -1.736593 0.429518 1.952993 35 1 0 -0.160902 -2.178846 -1.666626 36 1 0 -1.815375 -2.714839 -1.307333 37 1 0 -0.436176 -3.526690 -0.545891 38 1 0 -1.013305 1.183900 -1.365510 39 1 0 -2.758300 0.035283 -2.532119 40 1 0 -5.982853 -1.277382 0.984348 41 1 0 -5.163853 -0.271774 -3.113468 42 1 0 -3.614433 2.120833 2.212566 43 1 0 3.102939 -1.306394 3.217990 44 1 0 -2.867055 4.390810 -1.200657 45 1 0 5.153023 -1.174060 2.194809 46 1 0 3.064957 0.097318 -1.336579 47 1 0 7.281081 -0.447494 1.210419 48 1 0 5.211010 0.819421 -2.343306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755879 4.676638 0.000000 4 O 4.599538 4.266342 6.292734 0.000000 5 N 5.073871 3.508081 6.083305 2.957109 0.000000 6 N 2.560107 5.326297 8.705922 3.094927 4.811687 7 N 5.960364 4.644675 6.400677 2.824240 1.353480 8 N 7.159561 4.716311 5.976253 4.772959 2.188152 9 N 9.347904 12.814744 15.748749 9.487399 11.060720 10 C 3.850964 2.891578 5.669554 1.406809 2.467385 11 C 2.834388 3.106375 6.372645 2.392388 3.829938 12 C 3.663111 2.941195 6.368474 2.407164 1.449665 13 C 5.014990 2.369861 4.133623 2.419629 2.855141 14 C 3.920785 4.113444 6.398299 2.824430 5.019537 15 C 1.744974 4.151481 7.839267 3.014386 4.312160 16 C 5.234452 1.352182 3.588399 3.734413 3.370262 17 C 6.251624 3.613562 3.610532 2.746003 3.612304 18 C 2.534287 6.247438 9.963242 4.362964 5.657037 19 C 6.542917 2.333188 2.343837 4.864725 4.395673 20 C 7.400449 4.108153 2.353841 4.133960 4.585668 21 C 5.943313 3.579212 5.813264 4.189288 1.340431 22 C 1.715496 6.006897 10.147398 5.111028 5.868547 23 C 7.498064 3.587393 1.341176 4.989533 4.889666 24 C 3.981524 7.622534 11.116110 5.149135 6.608074 25 C 7.097783 5.190714 6.301656 4.032663 2.089307 26 C 4.705418 8.724577 12.423109 6.530845 7.790351 27 C 4.969006 8.021669 11.040075 4.836506 6.611041 28 C 6.079423 9.992918 13.521962 7.446892 8.796404 29 C 6.287241 9.382914 12.256986 6.008600 7.767008 30 C 6.759319 10.289154 13.447379 7.223465 8.786714 31 C 8.190329 11.682087 14.707979 8.451959 10.025086 32 H 2.775128 2.359009 6.080648 3.304552 4.075640 33 H 3.334019 3.904424 7.419121 2.568992 2.075240 34 H 3.346822 2.317722 6.386007 3.352950 2.059656 35 H 4.388211 4.964964 6.944225 2.535005 5.202708 36 H 4.787377 3.922513 5.467239 3.117265 5.151497 37 H 3.827349 4.627300 7.092545 3.850647 5.928586 38 H 5.212705 4.584494 6.350434 0.972472 2.488584 39 H 6.458882 4.491711 4.493264 2.328765 3.846563 40 H 6.949273 2.570392 2.608473 5.836238 5.086158 41 H 8.353289 5.191069 2.597682 4.752822 5.390986 42 H 5.823741 3.155376 5.825069 4.845545 2.127990 43 H 2.452348 6.816052 11.106165 6.150573 6.684034 44 H 8.043679 6.192733 6.757017 4.633359 3.130170 45 H 4.439020 8.714968 12.667353 7.041170 8.082573 46 H 4.898493 7.388344 10.112008 3.883016 5.893259 47 H 6.779926 10.859174 14.518439 8.493602 9.732801 48 H 7.108312 9.846489 12.367439 6.149226 8.028237 6 7 8 9 10 6 N 0.000000 7 N 5.130579 0.000000 8 N 6.980659 2.254739 0.000000 9 N 7.612666 10.699660 12.769934 0.000000 10 C 3.203729 2.980888 4.424175 10.335228 0.000000 11 C 2.491536 4.471245 5.864821 10.046495 1.558353 12 C 3.552093 2.430264 3.603386 10.355207 1.548993 13 C 4.652385 3.361969 4.203597 11.780986 1.536031 14 C 3.034612 5.407094 6.926188 10.128266 2.553858 15 C 1.297488 4.929470 6.487971 8.869685 2.547060 16 C 5.509603 4.206227 4.391000 12.886579 2.574245 17 C 5.475991 3.643608 4.509117 12.168171 2.548468 18 C 1.379319 6.027421 7.803333 6.864811 4.411515 19 C 6.842477 5.100352 4.861359 14.184893 3.864190 20 C 6.815478 4.634189 4.967174 13.524327 3.842704 21 C 6.049959 2.199933 1.323687 12.302964 3.534009 22 C 2.314203 6.502402 7.985670 7.766019 4.791803 23 C 7.380756 5.253508 5.111623 14.450174 4.328387 24 C 2.458297 6.739438 8.670707 5.389324 5.516505 25 C 6.441036 1.321871 1.355384 11.804457 4.085103 26 C 3.736076 7.975051 9.822312 4.831795 6.819268 27 C 2.841572 6.462975 8.567623 4.832257 5.547755 28 C 4.873930 8.822073 10.749022 3.509351 7.912695 29 C 4.224158 7.477012 9.611349 3.509715 6.842018 30 C 5.069763 8.600935 10.653704 2.595172 7.923381 31 C 6.470879 9.732093 11.800497 1.160011 9.244915 32 H 3.327992 4.960949 5.978974 10.940284 2.140717 33 H 2.964914 2.720462 4.198800 9.370397 2.164792 34 H 3.992258 3.305065 3.917110 10.999782 2.197755 35 H 2.808805 5.334742 7.110594 9.347904 2.830070 36 H 4.068758 5.512608 6.830596 11.092227 2.771438 37 H 3.274818 6.411610 7.883765 10.194227 3.500361 38 H 3.769762 1.992181 4.081979 9.654112 1.934954 39 H 5.247377 3.538600 4.824865 11.464503 2.713644 40 H 7.577918 5.923485 5.389625 15.027913 4.725692 41 H 7.554939 5.217274 5.568027 13.930182 4.711433 42 H 6.376129 3.227744 2.152922 12.899151 3.925122 43 H 3.356781 7.350517 8.733098 7.730604 5.807930 44 H 7.162037 2.101115 2.150445 12.002920 4.924009 45 H 4.091031 8.431402 10.132158 5.633749 7.126313 46 H 2.472849 5.647923 7.818964 5.649826 4.745311 47 H 5.836528 9.803046 11.670575 3.492217 8.900475 48 H 4.856572 7.561699 9.750198 3.492484 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549949 0.000000 13 C 2.526782 2.528134 0.000000 14 C 1.532139 3.910973 3.075225 0.000000 15 C 1.507546 2.900970 3.871058 2.495348 0.000000 16 C 3.166599 3.088546 1.393900 3.836830 4.492086 17 C 3.567526 3.638120 1.394859 3.628830 4.912947 18 C 3.672851 4.412606 5.890433 4.293337 2.217690 19 C 4.447574 4.387864 2.448958 4.859996 5.831901 20 C 4.745043 4.797669 2.438531 4.689732 6.168910 21 C 4.829944 2.528374 3.456604 6.032912 5.414510 22 C 3.915438 4.551723 6.182244 4.770521 2.436296 23 C 5.075571 5.073090 2.792456 5.193235 6.529534 24 C 4.941181 5.524766 7.021473 5.352912 3.586020 25 C 5.612446 3.475249 4.083038 6.531376 6.171825 26 C 6.160110 6.704186 8.326905 6.588569 4.722488 27 C 5.226338 5.711855 7.009556 5.442687 4.126729 28 C 7.354080 7.818052 9.424783 7.674237 5.972526 29 C 6.587737 6.982359 8.278112 6.710583 5.511414 30 C 7.538605 7.939936 9.404367 7.728039 6.302932 31 C 8.919313 9.263649 10.706139 9.042036 7.720021 32 H 1.093352 2.820114 2.635362 2.149256 2.110252 33 H 2.842317 1.091639 3.462477 4.184540 2.624791 34 H 2.746595 1.088990 2.863044 4.224710 3.073282 35 H 2.167668 4.191942 3.541032 1.090551 2.755941 36 H 2.171108 4.245496 2.704067 1.092562 3.447543 37 H 2.163651 4.706014 4.017923 1.092472 2.726191 38 H 3.224538 2.424354 2.713470 3.781134 3.754877 39 H 3.755510 3.879872 2.130500 3.635214 4.939401 40 H 5.160268 5.068117 3.424292 5.640186 6.474483 41 H 5.626230 5.705557 3.422497 5.392844 7.024621 42 H 4.988264 2.864122 3.753031 6.272169 5.569838 43 H 4.950261 5.422282 7.181812 5.813748 3.495922 44 H 6.467523 4.458363 4.881027 7.254661 7.021069 45 H 6.338502 6.921625 8.607584 6.861638 4.845878 46 H 4.583628 5.064806 6.148627 4.728531 3.726953 47 H 8.289287 8.743659 10.415977 8.629991 6.865999 48 H 7.054982 7.381964 8.513982 7.065249 6.144636 16 17 18 19 20 16 C 0.000000 17 C 2.370063 0.000000 18 C 6.630845 6.796962 0.000000 19 C 1.383884 2.783070 7.992594 0.000000 20 C 2.756253 1.390724 8.135831 2.424664 0.000000 21 C 3.513424 4.145854 6.840054 4.232662 4.778995 22 C 6.655869 7.280903 1.367528 8.011351 8.551145 23 C 2.364889 2.384052 8.635503 1.385947 1.384974 24 C 7.900964 7.770112 1.475704 9.254455 9.142926 25 C 4.685667 4.171589 7.312065 5.297108 4.834616 26 C 9.124476 9.134632 2.509987 10.489733 10.501857 27 C 8.074414 7.529749 2.484098 9.380822 8.907813 28 C 10.313899 10.123497 3.780464 11.671830 11.503568 29 C 9.393282 8.695343 3.763723 10.681458 10.061741 30 C 10.435639 9.928710 4.269675 11.760302 11.305883 31 C 11.783420 11.148111 5.704812 13.093058 12.514812 32 H 2.751379 3.851877 4.310040 3.981737 4.822123 33 H 4.138329 4.472201 3.620835 5.461308 5.724142 34 H 2.923613 4.159643 4.700375 4.202412 5.157145 35 H 4.563254 3.834093 4.110536 5.585061 4.989932 36 H 3.374138 3.007436 5.356629 4.161193 3.855859 37 H 4.556260 4.632509 4.321410 5.524847 5.586112 38 H 3.997491 2.871797 4.913449 5.045414 4.186225 39 H 3.350870 1.082973 6.587751 3.866008 2.145296 40 H 2.151566 3.865455 8.647673 1.082441 3.410007 41 H 3.839297 2.163289 8.902251 3.399915 1.083116 42 H 3.414681 4.632619 7.091856 4.060976 5.146083 43 H 7.573195 8.317955 2.212401 8.918428 9.575376 44 H 5.570154 4.710648 8.037737 6.065214 5.264899 45 H 9.262256 9.535631 2.740306 10.628148 10.875719 46 H 7.297635 6.559068 2.673466 8.561864 7.928762 47 H 11.253155 11.158442 4.654714 12.618748 12.536233 48 H 9.718697 8.766115 4.630880 10.953014 10.100184 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793472 8.844599 0.000000 24 C 7.844303 2.537827 9.783694 0.000000 25 C 2.091405 7.716304 5.337981 8.016464 0.000000 26 C 8.970015 3.031395 11.090905 1.400556 9.219765 27 C 7.913481 3.763510 9.722090 1.400297 7.723874 28 C 10.000723 4.411493 12.189549 2.421724 10.039060 29 C 9.061484 4.946481 10.952493 2.422074 8.679395 30 C 10.042855 5.207803 12.128160 2.794153 9.794970 31 C 11.274995 6.618983 13.399880 4.229313 10.875736 32 H 4.832874 4.220975 4.847010 5.694011 5.970586 33 H 3.238750 3.841955 6.110420 4.619054 3.884550 34 H 2.644475 4.520584 5.145939 5.959166 4.136323 35 H 6.343619 4.881017 5.734413 4.919206 6.513670 36 H 6.019852 5.791704 4.336952 6.413635 6.496031 37 H 6.910641 4.656746 5.955446 5.393229 7.551998 38 H 3.704304 5.656342 5.087052 5.589459 3.183986 39 H 4.594687 7.261947 3.369086 7.390208 4.181307 40 H 4.723652 8.516542 2.161422 9.974060 6.028146 41 H 5.582999 9.420918 2.144306 9.812197 5.307837 42 H 1.080323 6.936787 4.875543 8.215179 3.150763 43 H 7.627731 1.079890 9.814880 2.942633 8.520895 44 H 3.135680 8.553166 5.901431 8.606258 1.080418 45 H 9.185484 2.744372 11.344484 2.162239 9.660001 46 H 7.223690 4.025709 8.807944 2.146647 6.914900 47 H 10.900802 5.074540 13.184993 3.404342 11.001569 48 H 9.328939 5.884775 11.093799 3.405025 8.708974 26 27 28 29 30 26 C 0.000000 27 C 2.413676 0.000000 28 C 1.385521 2.788428 0.000000 29 C 2.788883 1.385925 2.426331 0.000000 30 C 2.408154 2.407797 1.399921 1.399359 0.000000 31 C 3.719965 3.720188 2.453947 2.454083 1.435160 32 H 6.803713 6.149684 8.073706 7.528154 8.391177 33 H 5.758994 4.830521 6.833945 6.069268 6.967643 34 H 7.025264 6.364687 8.232713 7.674889 8.519543 35 H 6.212973 4.763168 7.164437 5.943748 7.049589 36 H 7.669975 6.423780 8.739194 7.662520 8.737079 37 H 6.492147 5.654730 7.606645 6.901335 7.786235 38 H 6.948929 5.179046 7.790877 6.255601 7.490740 39 H 8.783253 6.971803 9.664355 8.044721 9.337195 40 H 11.151312 10.208007 12.382147 11.535908 12.559330 41 H 11.193948 9.449608 12.122882 10.524896 11.819759 42 H 9.272562 8.450312 10.385423 9.655900 10.560214 43 H 2.929283 4.299334 4.257688 5.300009 5.282718 44 H 9.813331 8.163109 10.525351 8.999546 10.154390 45 H 1.084249 3.402150 2.131710 3.872970 3.385078 46 H 3.392336 1.083455 3.871830 2.145948 3.393218 47 H 2.146691 3.872370 1.083959 3.408320 2.157712 48 H 3.872939 2.147700 3.408287 1.084063 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282126 3.310841 0.000000 34 H 9.883910 2.593219 1.778189 0.000000 35 H 8.298916 3.058447 4.284846 4.731596 0.000000 36 H 10.024809 2.492348 4.744253 4.530222 1.775855 37 H 9.105102 2.474249 4.898301 4.856653 1.774403 38 H 8.657868 4.034873 2.573239 3.479181 3.482143 39 H 10.487614 4.308106 4.508467 4.616875 3.521068 40 H 13.918806 4.511475 6.141442 4.677874 6.460295 41 H 12.965115 5.798277 6.571204 6.156862 5.546151 42 H 11.840573 4.756719 3.631757 2.540514 6.742569 43 H 6.622604 5.156241 4.672184 5.294778 5.939133 44 H 11.140006 6.907616 4.774856 5.187994 7.120447 45 H 4.583586 6.827942 6.013206 7.077905 6.645154 46 H 4.597192 5.590499 4.285737 5.829796 3.961820 47 H 2.675927 8.947393 7.748312 9.090600 8.164440 48 H 2.675824 8.060424 6.520181 8.177982 6.189099 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980813 4.816068 0.000000 39 H 3.154740 4.693081 2.392761 0.000000 40 H 4.968497 6.177916 6.022969 4.948371 0.000000 41 H 4.521393 6.287913 4.733011 2.493779 4.298151 42 H 6.245801 7.043075 4.521763 5.253049 4.320393 43 H 6.830232 5.623330 6.644810 8.319733 9.356367 44 H 7.183847 8.308110 3.707807 4.555791 6.827213 45 H 7.949690 6.654731 7.500630 9.294912 11.201948 46 H 5.632648 5.100642 4.220630 5.945038 9.441365 47 H 9.706979 8.492474 8.837064 10.725149 13.291793 48 H 7.933116 7.349156 6.311183 8.010020 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040853 0.000000 43 H 10.464112 7.607881 0.000000 44 H 5.538394 4.166709 9.360737 0.000000 45 H 11.637433 9.366159 2.295051 10.335309 0.000000 46 H 8.426557 7.829770 4.766125 7.324023 4.295011 47 H 13.175859 11.238898 4.714332 11.498137 2.454700 48 H 10.460480 10.016891 6.315937 8.905931 4.956996 46 47 48 46 H 0.000000 47 H 4.955777 0.000000 48 H 2.477999 4.303397 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833735 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8466196068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8045057165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000011 -0.000008 0.000005 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3613 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3613 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 6 cycles NFock= 6 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 -0.000002605 0.000001951 -0.000004817 2 9 0.000000136 -0.000001497 -0.000003504 3 9 0.000002835 0.000002299 0.000002317 4 8 0.000006207 0.000000060 0.000001327 5 7 0.000006432 -0.000000088 0.000003345 6 7 0.000004515 0.000003593 -0.000000645 7 7 0.000006684 0.000003494 0.000001311 8 7 0.000005009 0.000002060 0.000011918 9 7 0.000000216 0.000004303 -0.000001412 10 6 -0.000000328 -0.000000583 -0.000000675 11 6 0.000001670 -0.000003351 -0.000001290 12 6 -0.000000992 0.000002537 0.000003481 13 6 -0.000001192 0.000002159 -0.000010662 14 6 -0.000000410 -0.000001103 -0.000007442 15 6 -0.000003121 -0.000006561 0.000004425 16 6 -0.000008239 -0.000004083 0.000008648 17 6 0.000001928 0.000002823 0.000004811 18 6 -0.000007695 -0.000000872 -0.000006032 19 6 0.000009240 0.000000598 0.000007024 20 6 -0.000004226 0.000001658 0.000002761 21 6 -0.000008091 -0.000002239 -0.000001473 22 6 0.000004932 -0.000006322 0.000000058 23 6 -0.000004073 0.000003437 -0.000009637 24 6 0.000003316 -0.000000735 0.000000699 25 6 -0.000008976 -0.000007401 0.000008887 26 6 0.000003508 -0.000001713 -0.000001063 27 6 -0.000000257 0.000003842 -0.000007910 28 6 -0.000001672 -0.000003293 0.000003718 29 6 -0.000001500 0.000000627 0.000001465 30 6 0.000000573 0.000004342 -0.000006551 31 6 -0.000002672 -0.000003329 0.000001864 32 1 0.000001571 0.000000124 -0.000003035 33 1 0.000000833 -0.000002778 0.000002417 34 1 -0.000000154 -0.000002508 0.000000626 35 1 -0.000000397 0.000002411 -0.000001931 36 1 -0.000000033 0.000002491 -0.000002596 37 1 -0.000001249 0.000001380 -0.000003826 38 1 -0.000002547 0.000003140 0.000001049 39 1 -0.000000540 0.000002619 0.000001008 40 1 -0.000001526 -0.000001600 -0.000000984 41 1 -0.000001540 0.000004327 0.000000577 42 1 0.000000749 -0.000001023 0.000004219 43 1 0.000001595 -0.000005229 -0.000003001 44 1 0.000001372 0.000000797 0.000006586 45 1 -0.000000011 -0.000003328 -0.000003302 46 1 0.000000608 0.000001139 0.000000647 47 1 0.000000778 -0.000001863 -0.000002451 48 1 -0.000000658 0.000003285 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011918 RMS 0.000003868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006904 RMS 0.000001724 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= -3.21D-09 DEPred=-4.32D-09 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.28D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00110 0.00330 0.00352 0.00541 0.00714 Eigenvalues --- 0.00759 0.00929 0.01297 0.01452 0.01499 Eigenvalues --- 0.01759 0.01815 0.01839 0.02088 0.02101 Eigenvalues --- 0.02149 0.02152 0.02159 0.02168 0.02189 Eigenvalues --- 0.02196 0.02207 0.02215 0.02217 0.02223 Eigenvalues --- 0.02247 0.02253 0.02276 0.02286 0.02299 Eigenvalues --- 0.02438 0.02474 0.02508 0.02713 0.03817 Eigenvalues --- 0.04407 0.04920 0.05133 0.05380 0.05543 Eigenvalues --- 0.05611 0.05690 0.06023 0.06539 0.06714 Eigenvalues --- 0.07369 0.07812 0.08410 0.09321 0.12791 Eigenvalues --- 0.14736 0.15669 0.15911 0.15985 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16018 Eigenvalues --- 0.16026 0.16091 0.16210 0.16325 0.16983 Eigenvalues --- 0.17661 0.19242 0.20215 0.21955 0.22353 Eigenvalues --- 0.22748 0.22963 0.23516 0.23869 0.24096 Eigenvalues --- 0.24353 0.24666 0.24755 0.25008 0.25072 Eigenvalues --- 0.25102 0.25238 0.25873 0.26125 0.27195 Eigenvalues --- 0.27601 0.28839 0.28988 0.29891 0.31185 Eigenvalues --- 0.31698 0.32580 0.33322 0.33965 0.34508 Eigenvalues --- 0.34540 0.34633 0.34722 0.34894 0.35188 Eigenvalues --- 0.35431 0.35492 0.35499 0.35597 0.35664 Eigenvalues --- 0.35694 0.35841 0.35894 0.36004 0.36062 Eigenvalues --- 0.36809 0.39675 0.40635 0.41966 0.42622 Eigenvalues --- 0.43108 0.43416 0.44804 0.45794 0.46645 Eigenvalues --- 0.46742 0.46992 0.47617 0.47682 0.47854 Eigenvalues --- 0.48508 0.49009 0.49607 0.51087 0.52312 Eigenvalues --- 0.52739 0.53502 0.55216 0.56894 0.61377 Eigenvalues --- 0.63707 0.67690 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.50900083D-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: 1.03387 -0.03387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29752 -0.00000 -0.00000 -0.00001 -0.00002 3.29751 R2 3.24182 0.00000 0.00000 0.00001 0.00001 3.24183 R3 2.55525 -0.00000 -0.00000 -0.00001 -0.00001 2.55525 R4 2.53446 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65848 0.00000 0.00000 0.00001 0.00001 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00001 0.00001 2.55771 R8 2.73947 -0.00000 0.00000 -0.00000 -0.00000 2.73947 R9 2.53305 0.00000 -0.00000 0.00000 0.00000 2.53305 R10 2.45190 0.00000 0.00000 0.00000 0.00000 2.45190 R11 2.60653 -0.00000 -0.00000 -0.00001 -0.00001 2.60652 R12 2.49797 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50141 -0.00001 -0.00000 -0.00001 -0.00001 2.50140 R14 2.56131 -0.00000 -0.00000 -0.00001 -0.00001 2.56130 R15 2.19210 0.00000 -0.00000 -0.00000 -0.00000 2.19210 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92717 0.00000 0.00000 0.00001 0.00001 2.92718 R18 2.90268 0.00001 -0.00000 0.00001 0.00001 2.90269 R19 2.89532 0.00000 0.00000 0.00001 0.00001 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06614 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63409 0.00001 0.00000 0.00001 0.00001 2.63410 R25 2.63590 -0.00000 -0.00000 -0.00001 -0.00001 2.63589 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61516 -0.00001 0.00000 -0.00001 -0.00001 2.61515 R30 2.62809 0.00000 0.00000 0.00001 0.00001 2.62809 R31 2.04652 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04858 R51 2.71206 -0.00000 0.00000 -0.00000 -0.00000 2.71206 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87487 -0.00000 0.00000 -0.00000 -0.00000 1.87487 A3 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09754 A4 1.91108 0.00000 -0.00000 0.00000 0.00000 1.91109 A5 2.26768 -0.00000 -0.00000 -0.00001 -0.00001 2.26767 A6 1.95216 0.00000 -0.00000 0.00000 0.00000 1.95216 A7 1.79225 -0.00001 0.00000 -0.00001 -0.00001 1.79224 A8 1.79128 -0.00000 0.00000 0.00000 0.00000 1.79129 A9 1.87562 -0.00000 -0.00000 -0.00001 -0.00001 1.87561 A10 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92922 0.00000 -0.00000 0.00002 0.00002 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91085 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00001 -0.00001 1.92101 A15 1.94518 -0.00000 -0.00000 -0.00001 -0.00001 1.94517 A16 1.96080 -0.00000 -0.00000 -0.00001 -0.00001 1.96079 A17 1.85601 0.00000 0.00000 0.00000 0.00000 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D43 1.20051 -0.00000 -0.00000 -0.00001 -0.00002 1.20049 D44 -0.90673 -0.00000 -0.00000 -0.00001 -0.00001 -0.90674 D45 -0.88829 0.00000 -0.00000 0.00000 0.00000 -0.88829 D46 -2.97243 -0.00000 -0.00000 -0.00002 -0.00002 -2.97245 D47 1.20352 -0.00000 -0.00000 -0.00001 -0.00001 1.20351 D48 -3.07221 0.00000 -0.00000 0.00001 0.00000 -3.07220 D49 0.06283 -0.00000 -0.00001 -0.00002 -0.00002 0.06280 D50 1.14806 0.00000 -0.00000 0.00000 0.00000 1.14806 D51 -2.00009 -0.00000 -0.00000 -0.00002 -0.00002 -2.00012 D52 -0.97065 0.00000 -0.00000 0.00001 0.00000 -0.97064 D53 2.16439 0.00000 -0.00001 -0.00002 -0.00002 2.16436 D54 1.11843 -0.00000 -0.00000 0.00007 0.00007 1.11850 D55 -0.98399 -0.00000 0.00000 0.00007 0.00007 -0.98392 D56 -3.07159 -0.00000 0.00000 0.00007 0.00007 -3.07152 D57 -1.07285 0.00000 0.00000 0.00007 0.00007 -1.07278 D58 3.10791 0.00000 0.00000 0.00008 0.00008 3.10799 D59 1.02031 0.00000 0.00000 0.00008 0.00008 1.02039 D60 -3.12435 -0.00000 0.00000 0.00007 0.00007 -3.12429 D61 1.05641 -0.00000 0.00000 0.00007 0.00007 1.05648 D62 -1.03119 0.00000 0.00000 0.00007 0.00007 -1.03112 D63 1.92988 -0.00000 0.00000 -0.00003 -0.00002 1.92985 D64 -1.22261 0.00000 0.00000 0.00002 0.00002 -1.22259 D65 -2.17090 -0.00000 0.00000 -0.00003 -0.00003 -2.17093 D66 0.95980 0.00000 0.00000 0.00002 0.00002 0.95982 D67 -0.10486 0.00000 0.00000 -0.00002 -0.00002 -0.10488 D68 3.02583 0.00000 0.00000 0.00003 0.00003 3.02586 D69 -0.00465 -0.00000 -0.00000 -0.00003 -0.00003 -0.00467 D70 3.13079 -0.00000 -0.00000 -0.00003 -0.00003 3.13076 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00450 -0.00000 0.00000 -0.00001 -0.00001 -0.00451 D73 -3.13268 0.00000 0.00000 0.00003 0.00003 -3.13265 D74 0.01631 0.00000 0.00000 0.00004 0.00004 0.01635 D75 0.00276 0.00000 -0.00000 0.00001 0.00001 0.00276 D76 -3.13143 0.00000 0.00000 0.00001 0.00001 -3.13142 D77 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 -0.00000 -0.00001 -0.00001 -0.00164 D79 0.00286 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-0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00105 -0.00000 -0.00000 -0.00000 -0.00001 -0.00106 D118 -3.13980 -0.00000 -0.00000 -0.00001 -0.00001 -3.13981 D119 3.13386 -0.00000 -0.00000 -0.00000 -0.00000 3.13386 D120 -0.00488 -0.00000 -0.00000 -0.00001 -0.00001 -0.00490 D121 0.00317 0.00000 0.00000 0.00001 0.00001 0.00318 D122 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00171 0.00000 -0.00000 0.00001 0.00001 -0.00170 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.148797D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763629 -1.700297 2.596322 2 9 0 -3.549639 -1.002099 1.765905 3 9 0 -6.991710 -0.957419 -1.399702 4 8 0 -0.814830 0.237154 -1.265050 5 7 0 -2.120097 2.019278 0.700889 6 7 0 1.556011 -1.052322 0.249756 7 7 0 -1.849429 2.725945 -0.421288 8 7 0 -3.659578 3.572323 0.623155 9 7 0 8.633968 0.988798 -1.670960 10 6 0 -1.514340 -0.222099 -0.134168 11 6 0 -0.878594 -1.580403 0.289269 12 6 0 -1.368083 0.817713 1.004602 13 6 0 -2.998806 -0.433084 -0.467715 14 6 0 -0.819085 -2.561696 -0.885883 15 6 0 0.489741 -1.407756 0.897996 16 6 0 -3.943007 -0.807342 0.486954 17 6 0 -3.470952 -0.246522 -1.766903 18 6 0 2.659362 -0.983858 1.074642 19 6 0 -5.286037 -0.989870 0.207529 20 6 0 -4.810044 -0.418970 -2.100394 21 6 0 -3.204826 2.529880 1.300393 22 6 0 2.418014 -1.299669 2.383135 23 6 0 -5.695250 -0.787749 -1.101117 24 6 0 3.954479 -0.573908 0.498167 25 6 0 -2.799739 3.644780 -0.422065 26 6 0 5.152622 -0.726706 1.207154 27 6 0 3.991129 -0.017078 -0.786137 28 6 0 6.358177 -0.324404 0.655382 29 6 0 5.191260 0.386729 -1.349531 30 6 0 6.380395 0.235401 -0.627548 31 6 0 7.626682 0.651777 -1.204680 32 1 0 -1.529851 -1.997168 1.062307 33 1 0 -0.314058 1.082003 1.108808 34 1 0 -1.736593 0.429509 1.952968 35 1 0 -0.160847 -2.178922 -1.666592 36 1 0 -1.815374 -2.714808 -1.307377 37 1 0 -0.436263 -3.526752 -0.545872 38 1 0 -1.013283 1.183843 -1.365562 39 1 0 -2.758315 0.035254 -2.532135 40 1 0 -5.982843 -1.277294 0.984400 41 1 0 -5.163903 -0.271707 -3.113428 42 1 0 -3.614416 2.120821 2.212537 43 1 0 3.102961 -1.306433 3.217977 44 1 0 -2.867089 4.390722 -1.200741 45 1 0 5.153019 -1.174132 2.194782 46 1 0 3.064947 0.097361 -1.336560 47 1 0 7.281080 -0.447520 1.210415 48 1 0 5.211002 0.819511 -2.343264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755876 4.676635 0.000000 4 O 4.599505 4.266336 6.292773 0.000000 5 N 5.073833 3.508073 6.083241 2.957128 0.000000 6 N 2.560101 5.326246 8.705933 3.094879 4.811655 7 N 5.960341 4.644658 6.400587 2.824254 1.353484 8 N 7.159517 4.716281 5.976087 4.772972 2.188149 9 N 9.347897 12.814679 15.748751 9.487334 11.060627 10 C 3.850947 2.891561 5.669555 1.406813 2.467394 11 C 2.834390 3.106344 6.372670 2.392381 3.829943 12 C 3.663078 2.941171 6.368434 2.407168 1.449664 13 C 5.014985 2.369864 4.133619 2.419652 2.855143 14 C 3.920809 4.113423 6.398361 2.824420 5.019542 15 C 1.744966 4.151435 7.839281 3.014366 4.312153 16 C 5.234427 1.352178 3.588396 3.734432 3.370245 17 C 6.251630 3.613561 3.610533 2.746049 3.612293 18 C 2.534285 6.247389 9.963246 4.362916 5.657008 19 C 6.542897 2.333187 2.343836 4.864748 4.395629 20 C 7.400458 4.108154 2.353840 4.134010 4.585636 21 C 5.943271 3.579173 5.813111 4.189293 1.340432 22 C 1.715500 6.006863 10.147408 5.111003 5.868544 23 C 7.498061 3.587396 1.341175 4.989569 4.889616 24 C 3.981525 7.622487 11.116117 5.149084 6.608039 25 C 7.097753 5.190669 6.301478 4.032667 2.089304 26 C 4.705415 8.724529 12.423113 6.530797 7.790326 27 C 4.969006 8.021619 11.040084 4.836448 6.610981 28 C 6.079416 9.992865 13.521966 7.446841 8.796365 29 C 6.287237 9.382862 12.256998 6.008545 7.766941 30 C 6.759315 10.289102 13.447388 7.223411 8.786656 31 C 8.190322 11.682031 14.707989 8.451904 10.025016 32 H 2.775137 2.358974 6.080664 3.304549 4.075642 33 H 3.333962 3.904388 7.419091 2.568997 2.075249 34 H 3.346803 2.317678 6.385939 3.352952 2.059646 35 H 4.388185 4.964963 6.944350 2.535025 5.202740 36 H 4.787416 3.922513 5.467303 3.117203 5.151461 37 H 3.827410 4.627234 7.092559 3.850652 5.928589 38 H 5.212697 4.584488 6.350414 0.972474 2.488615 39 H 6.458893 4.491709 4.493266 2.328820 3.846572 40 H 6.949253 2.570402 2.608462 5.836261 5.086116 41 H 8.353308 5.191071 2.597679 4.752881 5.390954 42 H 5.823703 3.155362 5.824942 4.845565 2.128000 43 H 2.452358 6.816027 11.106177 6.150551 6.684042 44 H 8.043651 6.192689 6.756826 4.633361 3.130166 45 H 4.439013 8.714918 12.667349 7.041121 8.082561 46 H 4.898490 7.388292 10.112018 3.882953 5.893186 47 H 6.779923 10.859125 14.518445 8.493554 9.732771 48 H 7.108310 9.846439 12.367456 6.149173 8.028157 6 7 8 9 10 6 N 0.000000 7 N 5.130558 0.000000 8 N 6.980627 2.254741 0.000000 9 N 7.612673 10.699578 12.769841 0.000000 10 C 3.203705 2.980887 4.424164 10.335190 0.000000 11 C 2.491533 4.471247 5.864806 10.046499 1.558352 12 C 3.552063 2.430269 3.603378 10.355140 1.548999 13 C 4.652374 3.361947 4.203558 11.780959 1.536037 14 C 3.034628 5.407089 6.926167 10.128305 2.553854 15 C 1.297490 4.929474 6.487956 8.869693 2.547054 16 C 5.509581 4.206196 4.390940 12.886544 2.574243 17 C 5.476001 3.643567 4.509051 12.168168 2.548480 18 C 1.379313 6.027407 7.803309 6.864811 4.411494 19 C 6.842464 5.100291 4.861247 14.184865 3.864185 20 C 6.815498 4.634127 4.967063 13.524337 3.842717 21 C 6.049925 2.199938 1.323684 12.302883 3.533992 22 C 2.314202 6.502417 7.985672 7.766006 4.791803 23 C 7.380762 5.253432 5.111487 14.450167 4.328390 24 C 2.458299 6.739419 8.670682 5.389321 5.516484 25 C 6.441015 1.321872 1.355381 11.804390 4.085081 26 C 3.736074 7.975045 9.822300 4.831798 6.819249 27 C 2.841584 6.462925 8.567568 4.832252 5.547728 28 C 4.873930 8.822054 10.748997 3.509358 7.912672 29 C 4.224170 7.476956 9.611286 3.509708 6.841991 30 C 5.069770 8.600893 10.653655 2.595170 7.923356 31 C 6.470887 9.732038 11.800434 1.160011 9.244887 32 H 3.327991 4.960946 5.978949 10.940291 2.140716 33 H 2.964874 2.720497 4.198816 9.370324 2.164798 34 H 3.992242 3.305063 3.917085 10.999736 2.197755 35 H 2.808775 5.334773 7.110617 9.347900 2.830092 36 H 4.068754 5.512541 6.830524 11.092233 2.771396 37 H 3.274903 6.411613 7.883734 10.194367 3.500355 38 H 3.769743 1.992203 4.081998 9.654055 1.934957 39 H 5.247395 3.538582 4.824830 11.464509 2.713660 40 H 7.577905 5.923428 5.389513 15.027884 4.725691 41 H 7.554973 5.217209 5.567909 13.930213 4.711450 42 H 6.376102 3.227753 2.152913 12.899068 3.925127 43 H 3.356779 7.350544 8.733115 7.730578 5.807937 44 H 7.162018 2.101110 2.150444 12.002854 4.923985 45 H 4.091018 8.431412 10.132163 5.633758 7.126293 46 H 2.472864 5.647855 7.818893 5.649821 4.745279 47 H 5.836528 9.803036 11.670561 3.492225 8.900456 48 H 4.856590 7.561624 9.750118 3.492470 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549954 0.000000 13 C 2.526790 2.528135 0.000000 14 C 1.532142 3.910976 3.075230 0.000000 15 C 1.507547 2.900963 3.871061 2.495361 0.000000 16 C 3.166596 3.088527 1.393907 3.836838 4.492071 17 C 3.567548 3.638117 1.394854 3.628860 4.912967 18 C 3.672847 4.412581 5.890423 4.293346 2.217690 19 C 4.447579 4.387829 2.448957 4.860025 5.831893 20 C 4.745073 4.797654 2.438529 4.689784 6.168936 21 C 4.829924 2.528366 3.456560 6.032886 5.414493 22 C 3.915445 4.551723 6.182253 4.770534 2.436299 23 C 5.075593 5.073060 2.792453 5.193284 6.529546 24 C 4.941181 5.524740 7.021463 5.352925 3.586025 25 C 5.612426 3.475244 4.082974 6.531344 6.171819 26 C 6.160104 6.704167 8.326896 6.588572 4.722486 27 C 5.226345 5.711810 7.009540 5.442718 4.126743 28 C 7.354076 7.818022 9.424770 7.674247 5.972525 29 C 6.587746 6.982311 8.278096 6.710620 5.511427 30 C 7.538609 7.939894 9.404352 7.728066 6.302940 31 C 8.919318 9.263599 10.706122 9.042069 7.720029 32 H 1.093351 2.820116 2.635367 2.149261 2.110250 33 H 2.842315 1.091639 3.462483 4.184542 2.624773 34 H 2.746598 1.088990 2.863032 4.224713 3.073283 35 H 2.167666 4.191958 3.541083 1.090550 2.755916 36 H 2.171107 4.245470 2.704036 1.092562 3.447551 37 H 2.163652 4.706021 4.017900 1.092471 2.726240 38 H 3.224541 2.424378 2.713463 3.781120 3.754885 39 H 3.755532 3.879883 2.130495 3.635232 4.939428 40 H 5.160275 5.068084 3.424296 5.640217 6.474475 41 H 5.626269 5.705546 3.422497 5.392908 7.024658 42 H 4.988261 2.864125 3.753019 6.272165 5.569828 43 H 4.950271 5.422293 7.181827 5.813759 3.495926 44 H 6.467502 4.458358 4.880961 7.254625 7.021065 45 H 6.338485 6.921614 8.607572 6.861622 4.845864 46 H 4.583637 5.064751 6.148607 4.728573 3.726970 47 H 8.289283 8.743637 10.415968 8.629998 6.865999 48 H 7.054998 7.381908 8.513966 7.065300 6.144655 16 17 18 19 20 16 C 0.000000 17 C 2.370068 0.000000 18 C 6.630822 6.796969 0.000000 19 C 1.383880 2.783070 7.992576 0.000000 20 C 2.756257 1.390727 8.135845 2.424666 0.000000 21 C 3.513353 4.145786 6.840031 4.232544 4.778891 22 C 6.655860 7.280924 1.367530 8.011344 8.551169 23 C 2.364890 2.384051 8.635503 1.385951 1.384970 24 C 7.900943 7.770119 1.475708 9.254438 9.142943 25 C 4.685591 4.171492 7.312058 5.296984 4.834478 26 C 9.124454 9.134639 2.509987 10.489715 10.501872 27 C 8.074391 7.529754 2.484103 9.380805 8.907830 28 C 10.313874 10.123503 3.780462 11.671809 11.503583 29 C 9.393258 8.695351 3.763725 10.681442 10.061761 30 C 10.435615 9.928717 4.269676 11.760284 11.305902 31 C 11.783393 11.148117 5.704812 13.093038 12.514830 32 H 2.751370 3.851891 4.310041 3.981737 4.822142 33 H 4.138309 4.472212 3.620797 5.461276 5.724141 34 H 2.923570 4.159623 4.700370 4.202350 5.157108 35 H 4.563301 3.834192 4.110488 5.585136 4.990055 36 H 3.374147 3.007414 5.356627 4.161232 3.855879 37 H 4.556224 4.632512 4.321489 5.524825 5.586127 38 H 3.997488 2.871786 4.913435 5.045400 4.186213 39 H 3.350874 1.082973 6.587765 3.866008 2.145301 40 H 2.151567 3.865456 8.647656 1.082442 3.410004 41 H 3.839302 2.163295 8.902278 3.399916 1.083116 42 H 3.414638 4.632585 7.091835 4.060883 5.146012 43 H 7.573193 8.317980 2.212402 8.918425 9.575402 44 H 5.570079 4.710545 8.037732 6.065089 5.264750 45 H 9.262230 9.535633 2.740300 10.628124 10.875727 46 H 7.297610 6.559073 2.673468 8.561847 7.928779 47 H 11.253132 11.158450 4.654715 12.618730 12.536250 48 H 9.718675 8.766125 4.630884 10.953000 10.100207 21 22 23 24 25 21 C 0.000000 22 C 6.888694 0.000000 23 C 4.793341 8.844609 0.000000 24 C 7.844280 2.537826 9.783696 0.000000 25 C 2.091401 7.716324 5.337828 8.016459 0.000000 26 C 8.970006 3.031386 11.090905 1.400556 9.219777 27 C 7.913430 3.763511 9.722092 1.400300 7.723835 28 C 10.000701 4.411480 12.189548 2.421721 10.039060 29 C 9.061427 4.946475 10.952497 2.422072 8.679352 30 C 10.042812 5.207794 12.128162 2.794151 9.794945 31 C 11.274939 6.618971 13.399882 4.229310 10.875698 32 H 4.832846 4.220987 4.847024 5.694015 5.970557 33 H 3.238764 3.841938 6.110398 4.619019 3.884585 34 H 2.644452 4.520603 5.145883 5.959160 4.136306 35 H 6.343629 4.880972 5.734522 4.919162 6.513685 36 H 6.019784 5.791723 4.336996 6.413629 6.495930 37 H 6.910603 4.656810 5.955449 5.393322 7.551968 38 H 3.704321 5.656355 5.087034 5.589440 3.183994 39 H 4.594650 7.261974 3.369085 7.390224 4.181242 40 H 4.723538 8.516534 2.161421 9.974044 6.028027 41 H 5.582892 9.420954 2.144301 9.812229 5.307690 42 H 1.080324 6.936791 4.875443 8.215157 3.150758 43 H 7.627753 1.079890 9.814893 2.942626 8.520932 44 H 3.135677 8.553188 5.901270 8.606255 1.080418 45 H 9.185490 2.744356 11.344478 2.162237 9.660029 46 H 7.223623 4.025710 8.807946 2.146646 6.914841 47 H 10.900791 5.074528 13.184994 3.404342 11.001582 48 H 9.328867 5.884772 11.093806 3.405024 8.708910 26 27 28 29 30 26 C 0.000000 27 C 2.413680 0.000000 28 C 1.385519 2.788431 0.000000 29 C 2.788883 1.385924 2.426331 0.000000 30 C 2.408155 2.407798 1.399923 1.399358 0.000000 31 C 3.719964 3.720187 2.453949 2.454081 1.435159 32 H 6.803713 6.149693 8.073705 7.528164 8.391184 33 H 5.758967 4.830469 6.833908 6.069214 6.967595 34 H 7.025265 6.364663 8.232704 7.674859 8.519521 35 H 6.212914 4.763158 7.164389 5.943748 7.049568 36 H 7.669966 6.423777 8.739187 7.662520 8.737077 37 H 6.492226 5.654851 7.606738 6.901464 7.786353 38 H 6.948918 5.179004 7.790857 6.255558 7.490707 39 H 8.783268 6.971817 9.664370 8.044739 9.337212 40 H 11.151294 10.207990 12.382126 11.535891 12.559311 41 H 11.193979 9.449642 12.122914 10.524936 11.819796 42 H 9.272549 8.450265 10.385397 9.655844 10.560168 43 H 2.929266 4.299327 4.257664 5.299992 5.282697 44 H 9.813348 8.163072 10.525357 8.999505 10.154369 45 H 1.084250 3.402152 2.131711 3.872970 3.385082 46 H 3.392338 1.083454 3.871832 2.145951 3.393221 47 H 2.146692 3.872374 1.083959 3.408319 2.157712 48 H 3.872940 2.147700 3.408288 1.084064 2.156930 31 32 33 34 35 31 C 0.000000 32 H 9.797869 0.000000 33 H 8.282070 3.310833 0.000000 34 H 9.883879 2.593218 1.778190 0.000000 35 H 8.298905 3.058446 4.284851 4.731606 0.000000 36 H 10.024812 2.492374 4.744225 4.530207 1.775857 37 H 9.105230 2.474228 4.898319 4.856651 1.774405 38 H 8.657828 4.034875 2.573285 3.479200 3.482162 39 H 10.487631 4.308118 4.508497 4.616871 3.521162 40 H 13.918785 4.511477 6.141408 4.677814 6.460366 41 H 12.965154 5.798303 6.571210 6.156827 5.546294 42 H 11.840513 4.756709 3.631766 2.540499 6.742593 43 H 6.622578 5.156257 4.672177 5.294811 5.939082 44 H 11.139972 6.907586 4.774893 5.187978 7.120463 45 H 4.583589 6.827931 6.013187 7.077916 6.645072 46 H 4.597194 5.590509 4.285676 5.829760 3.961835 47 H 2.675925 8.947393 7.748283 9.090598 8.164385 48 H 2.675821 8.060440 6.520122 8.177944 6.189123 36 37 38 39 40 36 H 0.000000 37 H 1.772312 0.000000 38 H 3.980730 4.816072 0.000000 39 H 3.154681 4.693086 2.392756 0.000000 40 H 4.968550 6.177892 6.022959 4.948372 0.000000 41 H 4.521417 6.287945 4.733002 2.493789 4.298146 42 H 6.245771 7.043051 4.521793 5.253038 4.320296 43 H 6.830254 5.623388 6.644831 8.319764 9.356365 44 H 7.183734 8.308079 3.707808 4.555716 6.827091 45 H 7.949673 6.654779 7.500625 9.294921 11.201924 46 H 5.632644 5.100770 4.220574 5.945051 9.441347 47 H 9.706973 8.492561 8.837050 10.725166 13.291774 48 H 7.933122 7.349301 6.311130 8.010040 11.864742 41 42 43 44 45 41 H 0.000000 42 H 6.040778 0.000000 43 H 10.464148 7.607900 0.000000 44 H 5.538228 4.166703 9.360777 0.000000 45 H 11.637455 9.366160 2.295032 10.335343 0.000000 46 H 8.426592 7.829711 4.766119 7.323964 4.295010 47 H 13.175892 11.238881 4.714309 11.498156 2.454706 48 H 10.460524 10.016822 6.315922 8.905867 4.956998 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478004 4.303396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833782 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8520585506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8099444124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000003 0.000014 0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3450 3029. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3509. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2700 1516. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 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 0.000000662 -0.000003821 -0.000002411 2 9 -0.000000203 -0.000002134 -0.000001650 3 9 0.000002254 0.000002098 0.000001655 4 8 0.000000223 0.000001293 0.000001181 5 7 0.000004138 -0.000003988 -0.000000295 6 7 0.000003093 0.000000235 -0.000003462 7 7 0.000002406 0.000000571 0.000003674 8 7 -0.000004458 -0.000001793 0.000005680 9 7 0.000001669 0.000003237 -0.000001873 10 6 0.000000348 0.000001610 -0.000001073 11 6 0.000000728 -0.000002837 -0.000000927 12 6 -0.000001452 0.000000497 0.000003255 13 6 0.000000829 0.000002046 -0.000003888 14 6 0.000000054 0.000000174 -0.000004404 15 6 -0.000002265 -0.000001316 0.000001128 16 6 -0.000005369 -0.000002013 0.000003232 17 6 0.000000904 0.000002103 0.000002817 18 6 -0.000003414 -0.000002657 -0.000004078 19 6 0.000006406 -0.000000009 0.000005052 20 6 -0.000001738 0.000002744 0.000001331 21 6 -0.000000109 0.000003097 0.000004545 22 6 0.000001116 -0.000002684 -0.000001102 23 6 -0.000004052 0.000002560 -0.000005388 24 6 0.000000977 0.000000048 -0.000000154 25 6 -0.000000435 -0.000000688 0.000009757 26 6 0.000001741 -0.000002499 -0.000000532 27 6 0.000000193 0.000001921 -0.000004083 28 6 0.000001027 -0.000002011 0.000001098 29 6 -0.000001634 0.000001869 -0.000001220 30 6 0.000000237 0.000001982 -0.000003437 31 6 -0.000003936 -0.000001071 0.000001882 32 1 0.000001031 -0.000000405 -0.000003116 33 1 0.000000066 -0.000001988 0.000001661 34 1 0.000000931 -0.000002711 0.000000898 35 1 -0.000000194 0.000002307 -0.000002929 36 1 0.000000165 0.000002120 -0.000002700 37 1 -0.000000805 0.000001108 -0.000004052 38 1 -0.000001915 0.000001288 0.000002026 39 1 -0.000000120 0.000003588 0.000000534 40 1 -0.000000963 -0.000001363 -0.000000722 41 1 -0.000000945 0.000004258 0.000000570 42 1 0.000001375 -0.000002566 0.000003622 43 1 0.000000772 -0.000004788 -0.000002339 44 1 0.000000428 0.000001031 0.000006537 45 1 0.000000453 -0.000002916 -0.000003611 46 1 0.000000218 0.000001527 -0.000000044 47 1 0.000000238 -0.000001949 -0.000002343 48 1 -0.000000672 0.000002893 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009757 RMS 0.000002577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004161 RMS 0.000000953 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= -2.35D-09 DEPred=-2.15D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.71D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00325 0.00343 0.00539 0.00717 Eigenvalues --- 0.00760 0.00915 0.01304 0.01320 0.01491 Eigenvalues --- 0.01699 0.01823 0.01838 0.02082 0.02100 Eigenvalues --- 0.02150 0.02153 0.02159 0.02183 0.02189 Eigenvalues --- 0.02198 0.02207 0.02215 0.02216 0.02220 Eigenvalues --- 0.02246 0.02254 0.02277 0.02286 0.02299 Eigenvalues --- 0.02441 0.02467 0.02510 0.02713 0.03833 Eigenvalues --- 0.04812 0.04921 0.05180 0.05518 0.05611 Eigenvalues --- 0.05688 0.05945 0.06181 0.06496 0.06770 Eigenvalues --- 0.07582 0.07828 0.08339 0.09306 0.12784 Eigenvalues --- 0.14634 0.15589 0.15917 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16052 0.16086 0.16280 0.16290 0.17200 Eigenvalues --- 0.17674 0.19237 0.20460 0.21977 0.22301 Eigenvalues --- 0.22723 0.22849 0.23414 0.23861 0.24089 Eigenvalues --- 0.24406 0.24654 0.24737 0.25003 0.25090 Eigenvalues --- 0.25136 0.25240 0.25845 0.26146 0.27085 Eigenvalues --- 0.27717 0.28800 0.29226 0.30146 0.31440 Eigenvalues --- 0.31757 0.32822 0.33578 0.34040 0.34510 Eigenvalues --- 0.34538 0.34657 0.34678 0.34922 0.35086 Eigenvalues --- 0.35469 0.35495 0.35499 0.35597 0.35677 Eigenvalues --- 0.35717 0.35770 0.35986 0.36050 0.36132 Eigenvalues --- 0.36746 0.39965 0.40642 0.41966 0.42637 Eigenvalues --- 0.42955 0.43622 0.44387 0.45624 0.46464 Eigenvalues --- 0.46683 0.46810 0.47613 0.47718 0.47818 Eigenvalues --- 0.48515 0.49237 0.49466 0.49734 0.52622 Eigenvalues --- 0.52916 0.53745 0.55215 0.56701 0.61530 Eigenvalues --- 0.63348 0.66440 1.29768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.55729735D-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= 1.41834684D-03 Quartic linear search produced a step of 0.07355. Iteration 1 RMS(Cart)= 0.00005190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29751 -0.00000 -0.00000 -0.00001 -0.00001 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55525 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73947 -0.00000 -0.00000 -0.00000 -0.00001 2.73946 R9 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45190 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00001 -0.00001 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19210 0.00000 -0.00000 0.00000 0.00000 2.19210 R16 2.94486 0.00000 -0.00000 0.00001 0.00001 2.94487 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63410 0.00000 0.00000 0.00001 0.00001 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63589 R26 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61515 -0.00000 -0.00000 -0.00001 -0.00001 2.61515 R30 2.62809 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78868 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61907 0.00000 0.00000 0.00001 0.00001 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00001 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64618 0.00000 0.00000 0.00000 0.00001 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61902 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64547 0.00000 0.00000 0.00001 0.00001 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04858 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71206 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87487 -0.00000 -0.00000 -0.00001 -0.00001 1.87486 A3 2.09754 0.00000 0.00000 0.00001 0.00001 2.09754 A4 1.91109 -0.00000 0.00000 -0.00000 -0.00000 1.91109 A5 2.26767 -0.00000 -0.00000 -0.00001 -0.00001 2.26766 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 -0.00000 -0.00001 -0.00001 1.79223 A8 1.79129 -0.00000 0.00000 -0.00001 -0.00001 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87562 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00001 -0.00001 1.92924 A12 1.92498 -0.00000 0.00000 0.00001 0.00001 1.92499 A13 1.91086 0.00000 0.00000 0.00001 0.00001 1.91086 A14 1.92101 0.00000 -0.00000 -0.00000 -0.00001 1.92100 A15 1.94517 0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85601 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89789 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00001 -0.00001 1.93198 A22 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 -0.00000 1.87798 A24 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A25 1.94871 0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90701 A27 2.14456 0.00000 -0.00000 -0.00000 -0.00000 2.14455 A28 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91843 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90012 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11327 0.00000 0.00000 0.00001 0.00001 2.11328 A38 2.18406 -0.00000 -0.00000 -0.00001 -0.00001 2.18406 A39 2.08221 0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04239 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15857 -0.00000 -0.00000 -0.00001 -0.00001 2.15856 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06031 -0.00000 -0.00000 -0.00000 -0.00000 2.06031 A44 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20535 -0.00000 -0.00000 -0.00001 -0.00001 2.20535 A48 2.04649 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11162 0.00000 0.00000 0.00001 0.00001 2.11163 A50 2.12507 -0.00000 -0.00000 -0.00001 -0.00001 2.12506 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 0.00000 -0.00000 0.00000 0.00000 2.09696 A54 1.92749 0.00000 -0.00000 0.00000 0.00000 1.92749 A55 2.14147 -0.00000 0.00000 -0.00000 0.00000 2.14147 A56 2.21420 -0.00000 -0.00000 -0.00000 -0.00001 2.21420 A57 1.92094 0.00000 -0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 -0.00000 0.00000 0.00000 2.25134 A60 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13104 A63 2.12085 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00254 0.00000 0.00000 0.00001 0.00001 2.00255 A67 2.12369 -0.00000 -0.00000 -0.00001 -0.00001 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 -0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A77 2.09573 0.00000 -0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 -0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 -0.00000 0.00000 0.00000 2.09514 A81 2.09737 0.00000 -0.00000 0.00000 0.00000 2.09738 A82 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14159 0.00000 0.00000 0.00001 0.00001 3.14161 A85 3.14104 -0.00000 -0.00000 -0.00001 -0.00001 3.14102 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 -0.00001 -0.00001 3.13876 D3 -0.00527 -0.00000 0.00000 -0.00000 0.00000 -0.00526 D4 3.12250 0.00000 0.00000 0.00001 0.00001 3.12251 D5 -2.84347 -0.00000 -0.00000 -0.00006 -0.00007 -2.84354 D6 -0.75769 -0.00000 -0.00000 -0.00006 -0.00006 -0.75776 D7 1.35538 -0.00000 -0.00000 -0.00007 -0.00008 1.35530 D8 3.03756 -0.00000 -0.00000 -0.00004 -0.00005 3.03751 D9 0.00977 -0.00000 0.00000 -0.00001 -0.00001 0.00976 D10 -1.02783 0.00000 0.00000 0.00003 0.00003 -1.02780 D11 1.05865 -0.00000 0.00000 0.00003 0.00003 1.05868 D12 3.12165 0.00000 0.00000 0.00003 0.00004 3.12169 D13 1.97371 0.00000 -0.00000 -0.00000 -0.00001 1.97370 D14 -2.22299 -0.00000 -0.00000 -0.00001 -0.00001 -2.22300 D15 -0.15999 0.00000 -0.00000 -0.00000 -0.00000 -0.15999 D16 -0.01594 0.00000 -0.00000 0.00003 0.00002 -0.01592 D17 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D18 -3.02917 0.00000 0.00000 0.00006 0.00006 -3.02911 D19 0.11903 0.00000 0.00001 0.00004 0.00005 0.11908 D20 -0.00639 -0.00000 0.00000 -0.00001 -0.00000 -0.00640 D21 -3.13783 0.00000 0.00000 0.00001 0.00001 -3.13782 D22 0.00221 0.00000 -0.00000 0.00001 0.00001 0.00222 D23 -3.12641 0.00000 -0.00000 0.00001 0.00000 -3.12641 D24 -0.00071 -0.00000 0.00000 -0.00001 -0.00000 -0.00071 D25 3.13558 0.00000 -0.00000 0.00001 0.00001 3.13558 D26 0.01434 -0.00000 0.00001 -0.00003 -0.00003 0.01432 D27 -3.13421 -0.00000 -0.00000 -0.00001 -0.00001 -3.13422 D28 -0.00844 0.00000 -0.00001 0.00002 0.00002 -0.00842 D29 3.13857 0.00000 -0.00000 0.00001 0.00001 3.13858 D30 -0.92187 0.00000 -0.00000 0.00001 0.00001 -0.92186 D31 1.24999 0.00000 -0.00000 0.00001 0.00001 1.25000 D32 -2.98757 0.00000 -0.00000 0.00001 0.00001 -2.98756 D33 -2.99271 0.00000 -0.00000 0.00001 0.00001 -2.99270 D34 -0.82085 -0.00000 0.00000 0.00001 0.00001 -0.82084 D35 1.22478 -0.00000 -0.00000 0.00001 0.00001 1.22479 D36 1.17417 -0.00000 0.00000 0.00001 0.00001 1.17418 D37 -2.93715 -0.00000 0.00000 0.00001 0.00001 -2.93714 D38 -0.89152 -0.00000 0.00000 0.00001 0.00001 -0.89152 D39 1.22981 -0.00000 0.00000 0.00002 0.00002 1.22983 D40 -0.85434 -0.00000 -0.00000 0.00001 0.00001 -0.85433 D41 -2.96157 -0.00000 0.00000 0.00001 0.00001 -2.96156 D42 -2.99854 -0.00000 0.00000 0.00002 0.00002 -2.99852 D43 1.20049 -0.00000 -0.00000 0.00002 0.00002 1.20051 D44 -0.90674 -0.00000 -0.00000 0.00002 0.00002 -0.90672 D45 -0.88829 0.00000 0.00000 0.00003 0.00003 -0.88826 D46 -2.97245 0.00000 -0.00000 0.00003 0.00003 -2.97242 D47 1.20351 0.00000 -0.00000 0.00003 0.00003 1.20354 D48 -3.07220 0.00000 0.00000 0.00003 0.00003 -3.07217 D49 0.06280 0.00000 -0.00000 0.00001 0.00001 0.06282 D50 1.14806 0.00000 0.00000 0.00003 0.00003 1.14809 D51 -2.00012 0.00000 -0.00000 0.00001 0.00001 -2.00011 D52 -0.97064 0.00000 0.00000 0.00002 0.00002 -0.97062 D53 2.16436 -0.00000 -0.00000 0.00000 0.00000 2.16437 D54 1.11850 0.00000 0.00001 0.00005 0.00005 1.11855 D55 -0.98392 -0.00000 0.00001 0.00005 0.00005 -0.98387 D56 -3.07152 0.00000 0.00001 0.00005 0.00005 -3.07147 D57 -1.07278 0.00000 0.00001 0.00005 0.00005 -1.07273 D58 3.10799 0.00000 0.00001 0.00004 0.00005 3.10804 D59 1.02039 0.00000 0.00001 0.00005 0.00005 1.02044 D60 -3.12429 0.00000 0.00000 0.00005 0.00005 -3.12423 D61 1.05648 -0.00000 0.00001 0.00005 0.00005 1.05653 D62 -1.03112 0.00000 0.00001 0.00005 0.00005 -1.03107 D63 1.92985 -0.00000 -0.00000 -0.00000 -0.00001 1.92985 D64 -1.22259 -0.00000 0.00000 -0.00002 -0.00002 -1.22261 D65 -2.17093 0.00000 -0.00000 -0.00000 -0.00000 -2.17093 D66 0.95982 -0.00000 0.00000 -0.00002 -0.00002 0.95980 D67 -0.10488 0.00000 -0.00000 -0.00000 -0.00000 -0.10488 D68 3.02586 0.00000 0.00000 -0.00002 -0.00001 3.02585 D69 -0.00467 -0.00000 -0.00000 -0.00001 -0.00002 -0.00469 D70 3.13076 -0.00000 -0.00000 -0.00001 -0.00002 3.13074 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D73 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D74 0.01635 0.00000 0.00000 0.00001 0.00002 0.01637 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13142 -0.00000 0.00000 -0.00000 0.00000 -3.13142 D77 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00286 -0.00000 0.00000 -0.00000 -0.00000 0.00286 D80 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13451 D84 -0.00671 0.00000 -0.00000 0.00000 -0.00000 -0.00671 D85 0.00297 0.00000 -0.00000 -0.00000 -0.00001 0.00297 D86 -3.12336 -0.00000 -0.00000 -0.00001 -0.00001 -3.12337 D87 3.13046 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00412 -0.00000 -0.00000 -0.00001 -0.00001 0.00411 D89 -2.92620 0.00000 0.00000 -0.00002 -0.00002 -2.92622 D90 0.21702 -0.00000 0.00000 -0.00003 -0.00002 0.21700 D91 0.23002 0.00000 0.00000 -0.00003 -0.00003 0.22999 D92 -2.90995 -0.00000 0.00000 -0.00003 -0.00003 -2.90998 D93 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00116 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13964 0.00000 -0.00000 0.00000 -0.00000 3.13964 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13069 D102 0.02393 -0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00001 0.00001 0.00928 D104 -3.11929 0.00000 0.00000 0.00001 0.00001 -3.11928 D105 3.13288 0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00001 -0.00713 D108 3.13707 -0.00000 -0.00000 -0.00000 -0.00000 3.13707 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00001 -3.13982 D119 3.13386 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00001 -0.00001 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00170 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.052899D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700296 2.596321 2 9 0 -3.549639 -1.002055 1.765916 3 9 0 -6.991711 -0.957320 -1.399685 4 8 0 -0.814824 0.237165 -1.265052 5 7 0 -2.120111 2.019265 0.700895 6 7 0 1.556025 -1.052328 0.249754 7 7 0 -1.849506 2.725917 -0.421306 8 7 0 -3.659689 3.572219 0.623154 9 7 0 8.633981 0.988808 -1.670944 10 6 0 -1.514327 -0.222095 -0.134168 11 6 0 -0.878577 -1.580403 0.289262 12 6 0 -1.368068 0.817720 1.004602 13 6 0 -2.998797 -0.433068 -0.467714 14 6 0 -0.819059 -2.561689 -0.885898 15 6 0 0.489753 -1.407755 0.897999 16 6 0 -3.943005 -0.807299 0.486966 17 6 0 -3.470939 -0.246506 -1.766899 18 6 0 2.659373 -0.983865 1.074637 19 6 0 -5.286035 -0.989797 0.207542 20 6 0 -4.810037 -0.418927 -2.100390 21 6 0 -3.204850 2.529833 1.300417 22 6 0 2.418031 -1.299679 2.383131 23 6 0 -5.695247 -0.787675 -1.101109 24 6 0 3.954496 -0.573917 0.498164 25 6 0 -2.799872 3.644695 -0.422081 26 6 0 5.152633 -0.726698 1.207168 27 6 0 3.991153 -0.017114 -0.786154 28 6 0 6.358188 -0.324396 0.655402 29 6 0 5.191286 0.386690 -1.349541 30 6 0 6.380414 0.235387 -0.627541 31 6 0 7.626701 0.651767 -1.204662 32 1 0 -1.529835 -1.997173 1.062294 33 1 0 -0.314045 1.082024 1.108792 34 1 0 -1.736558 0.429510 1.952973 35 1 0 -0.160778 -2.178929 -1.666578 36 1 0 -1.815338 -2.714759 -1.307429 37 1 0 -0.436286 -3.526761 -0.545879 38 1 0 -1.013335 1.183840 -1.365586 39 1 0 -2.758293 0.035249 -2.532134 40 1 0 -5.982855 -1.277202 0.984408 41 1 0 -5.163894 -0.271664 -3.113425 42 1 0 -3.614392 2.120785 2.212587 43 1 0 3.102984 -1.306454 3.217970 44 1 0 -2.867281 4.390607 -1.200781 45 1 0 5.153020 -1.174108 2.194801 46 1 0 3.064976 0.097305 -1.336587 47 1 0 7.281088 -0.447496 1.210444 48 1 0 5.211036 0.819453 -2.343284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447641 0.000000 3 F 8.755888 4.676632 0.000000 4 O 4.599512 4.266339 6.292762 0.000000 5 N 5.073836 3.508018 6.083171 2.957127 0.000000 6 N 2.560100 5.326263 8.705944 3.094892 4.811672 7 N 5.960368 4.644585 6.400447 2.824245 1.353484 8 N 7.159516 4.716143 5.975865 4.772962 2.188152 9 N 9.347891 12.814684 15.748753 9.487340 11.060649 10 C 3.850947 2.891566 5.669552 1.406813 2.467387 11 C 2.834393 3.106375 6.372690 2.392386 3.829943 12 C 3.663081 2.941162 6.368416 2.407167 1.449661 13 C 5.014990 2.369868 4.133615 2.419648 2.855113 14 C 3.920815 4.113471 6.398407 2.824422 5.019540 15 C 1.744962 4.151452 7.839294 3.014377 4.312157 16 C 5.234439 1.352176 3.588393 3.734433 3.370188 17 C 6.251630 3.613563 3.610532 2.746040 3.612265 18 C 2.534284 6.247402 9.963252 4.362924 5.657026 19 C 6.542910 2.333185 2.343835 4.864740 4.395557 20 C 7.400466 4.108158 2.353838 4.134002 4.585594 21 C 5.943257 3.579079 5.813011 4.189294 1.340435 22 C 1.715502 6.006881 10.147421 5.111015 5.868564 23 C 7.498074 3.587398 1.341173 4.989560 4.889553 24 C 3.981525 7.622502 11.116126 5.149096 6.608067 25 C 7.097769 5.190546 6.301251 4.032651 2.089300 26 C 4.705409 8.724537 12.423121 6.530807 7.790342 27 C 4.969011 8.021640 11.040095 4.836467 6.611029 28 C 6.079409 9.992873 13.521974 7.446851 8.796385 29 C 6.287239 9.382881 12.257010 6.008565 7.766989 30 C 6.759311 10.289113 13.447396 7.223425 8.786688 31 C 8.190315 11.682040 14.707997 8.451916 10.025047 32 H 2.775142 2.359015 6.080684 3.304550 4.075636 33 H 3.333986 3.904391 7.419070 2.568988 2.075253 34 H 3.346786 2.317678 6.385941 3.352950 2.059643 35 H 4.388160 4.965020 6.944437 2.535057 5.202764 36 H 4.787435 3.922576 5.467352 3.117160 5.151430 37 H 3.827430 4.627256 7.092573 3.850667 5.928584 38 H 5.212735 4.584461 6.350331 0.972475 2.488621 39 H 6.458885 4.491710 4.493268 2.328807 3.846566 40 H 6.949280 2.570409 2.608450 5.836260 5.086046 41 H 8.353315 5.191075 2.597680 4.752873 5.390919 42 H 5.823667 3.155287 5.824905 4.845572 2.128002 43 H 2.452362 6.816048 11.106191 6.150565 6.684070 44 H 8.043674 6.192553 6.756538 4.633335 3.130160 45 H 4.439001 8.714920 12.667352 7.041125 8.082563 46 H 4.898497 7.388318 10.112030 3.882978 5.893249 47 H 6.779916 10.859131 14.518453 8.493564 9.732785 48 H 7.108315 9.846464 12.367471 6.149198 8.028219 6 7 8 9 10 6 N 0.000000 7 N 5.130604 0.000000 8 N 6.980655 2.254747 0.000000 9 N 7.612672 10.699656 12.769934 0.000000 10 C 3.203708 2.980867 4.424131 10.335188 0.000000 11 C 2.491528 4.471242 5.864775 10.046493 1.558356 12 C 3.552069 2.430270 3.603373 10.355133 1.549001 13 C 4.652381 3.361875 4.203462 11.780959 1.536038 14 C 3.034617 5.407073 6.926128 10.128291 2.553859 15 C 1.297493 4.929497 6.487954 8.869692 2.547056 16 C 5.509596 4.206104 4.390785 12.886549 2.574247 17 C 5.476003 3.643482 4.508951 12.168167 2.548477 18 C 1.379310 6.027464 7.803351 6.864808 4.411494 19 C 6.842476 5.100167 4.861042 14.184866 3.864184 20 C 6.815506 4.634016 4.966914 13.524339 3.842717 21 C 6.049935 2.199940 1.323681 12.302913 3.533980 22 C 2.314202 6.502474 7.985712 7.765998 4.791808 23 C 7.380774 5.253302 5.111287 14.450169 4.328389 24 C 2.458301 6.739494 8.670749 5.389315 5.516488 25 C 6.441058 1.321873 1.355380 11.804506 4.085044 26 C 3.736075 7.975113 9.822361 4.831798 6.819249 27 C 2.841588 6.463020 8.567662 4.832244 5.547739 28 C 4.873931 8.822129 10.749071 3.509362 7.912672 29 C 4.224173 7.477055 9.611393 3.509700 6.842002 30 C 5.069771 8.600980 10.653748 2.595168 7.923360 31 C 6.470887 9.732125 11.800532 1.160011 9.244890 32 H 3.327986 4.960931 5.978901 10.940285 2.140716 33 H 2.964889 2.720519 4.198839 9.370314 2.164798 34 H 3.992230 3.305063 3.917074 10.999712 2.197757 35 H 2.808732 5.334793 7.110623 9.347853 2.830119 36 H 4.068733 5.512471 6.830438 11.092196 2.771376 37 H 3.274928 6.411605 7.883684 10.194404 3.500356 38 H 3.769799 1.992197 4.081989 9.654117 1.934951 39 H 5.247387 3.538528 4.824781 11.464503 2.713654 40 H 7.577928 5.923307 5.389294 15.027893 4.725697 41 H 7.554980 5.217102 5.567772 13.930215 4.711451 42 H 6.376093 3.227754 2.152908 12.899062 3.925126 43 H 3.356779 7.350612 8.733170 7.730565 5.807944 44 H 7.162069 2.101105 2.150444 12.003012 4.923938 45 H 4.091016 8.431464 10.132203 5.633762 7.126285 46 H 2.472866 5.647962 7.818998 5.649813 4.745296 47 H 5.836531 9.803107 11.670631 3.492232 8.900455 48 H 4.856595 7.561737 9.750243 3.492459 7.155105 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526801 2.528134 0.000000 14 C 1.532144 3.910985 3.075250 0.000000 15 C 1.507546 2.900965 3.871067 2.495364 0.000000 16 C 3.166622 3.088517 1.393912 3.836884 4.492086 17 C 3.567551 3.638113 1.394850 3.628871 4.912968 18 C 3.672842 4.412584 5.890425 4.293334 2.217687 19 C 4.447604 4.387811 2.448954 4.860075 5.831907 20 C 4.745086 4.797648 2.438529 4.689811 6.168945 21 C 4.829910 2.528361 3.456520 6.032875 5.414483 22 C 3.915447 4.551732 6.182261 4.770532 2.436300 23 C 5.075614 5.073046 2.792451 5.193328 6.529560 24 C 4.941179 5.524746 7.021470 5.352914 3.586028 25 C 5.612401 3.475238 4.082867 6.531305 6.171830 26 C 6.160102 6.704162 8.326899 6.588567 4.722486 27 C 5.226343 5.711830 7.009552 5.442696 4.126749 28 C 7.354073 7.818018 9.424774 7.674240 5.972525 29 C 6.587744 6.982328 8.278108 6.710599 5.511432 30 C 7.538605 7.939897 9.404359 7.728052 6.302942 31 C 8.919314 9.263599 10.706128 9.042056 7.720029 32 H 1.093350 2.820128 2.635374 2.149264 2.110247 33 H 2.842331 1.091639 3.462479 4.184551 2.624790 34 H 2.746602 1.088990 2.863042 4.224721 3.073267 35 H 2.167666 4.191975 3.541138 1.090550 2.755895 36 H 2.171106 4.245462 2.704036 1.092561 3.447552 37 H 2.163651 4.706030 4.017898 1.092471 2.726265 38 H 3.224550 2.424392 2.713416 3.781115 3.754924 39 H 3.755521 3.879883 2.130491 3.635217 4.939420 40 H 5.160311 5.068073 3.424299 5.640279 6.474501 41 H 5.626279 5.705541 3.422497 5.392929 7.024667 42 H 4.988252 2.864119 3.753016 6.272165 5.569805 43 H 4.950273 5.422306 7.181837 5.813756 3.495926 44 H 6.467468 4.458350 4.880832 7.254570 7.021079 45 H 6.338480 6.921599 8.607569 6.861619 4.845859 46 H 4.583634 5.064784 6.148623 4.728540 3.726976 47 H 8.289282 8.743628 10.415971 8.629996 6.866000 48 H 7.054998 7.381934 8.513984 7.065276 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370073 0.000000 18 C 6.630832 6.796966 0.000000 19 C 1.383876 2.783069 7.992584 0.000000 20 C 2.756263 1.390730 8.135849 2.424668 0.000000 21 C 3.513264 4.145756 6.840042 4.232435 4.778839 22 C 6.655874 7.280927 1.367531 8.011357 8.551178 23 C 2.364893 2.384049 8.635511 1.385956 1.384967 24 C 7.900957 7.770121 1.475710 9.254449 9.142950 25 C 4.685443 4.171368 7.312120 5.296787 4.834305 26 C 9.124462 9.134639 2.509988 10.489721 10.501878 27 C 8.074410 7.529760 2.484107 9.380819 8.907840 28 C 10.313882 10.123505 3.780462 11.671815 11.503590 29 C 9.393276 8.695358 3.763727 10.681455 10.061772 30 C 10.435626 9.928721 4.269675 11.760292 11.305910 31 C 11.783403 11.148122 5.704809 13.093044 12.514838 32 H 2.751398 3.851890 4.310037 3.981764 4.822152 33 H 4.138304 4.472200 3.620812 5.461261 5.724128 34 H 2.923574 4.159630 4.700353 4.202350 5.157118 35 H 4.563372 3.834252 4.110437 5.585214 4.990131 36 H 3.374200 3.007391 5.356610 4.161294 3.855886 37 H 4.556239 4.632502 4.321516 5.524843 5.586128 38 H 3.997443 2.871717 4.913494 5.045334 4.186137 39 H 3.350879 1.082974 6.587754 3.866008 2.145304 40 H 2.151568 3.865456 8.647676 1.082442 3.410002 41 H 3.839308 2.163299 8.902281 3.399919 1.083116 42 H 3.414591 4.632597 7.091820 4.060827 5.146015 43 H 7.573209 8.317984 2.212404 8.918440 9.575414 44 H 5.569910 4.710383 8.037810 6.064857 5.264524 45 H 9.262231 9.535627 2.740298 10.628125 10.875729 46 H 7.297633 6.559081 2.673470 8.561863 7.928790 47 H 11.253139 11.158452 4.654716 12.618735 12.536257 48 H 9.718699 8.766138 4.630888 10.953018 10.100222 21 22 23 24 25 21 C 0.000000 22 C 6.888703 0.000000 23 C 4.793252 8.844623 0.000000 24 C 7.844305 2.537825 9.783706 0.000000 25 C 2.091393 7.716383 5.337620 8.016547 0.000000 26 C 8.970017 3.031376 11.090913 1.400557 9.219862 27 C 7.913481 3.763516 9.722104 1.400302 7.723950 28 C 10.000719 4.411469 12.189556 2.421719 10.039160 29 C 9.061482 4.946476 10.952509 2.422071 8.679480 30 C 10.042848 5.207787 12.128170 2.794148 9.795062 31 C 11.274976 6.618961 13.399889 4.229304 10.875821 32 H 4.832822 4.220990 4.847046 5.694013 5.970515 33 H 3.238770 3.841964 6.110382 4.619031 3.884610 34 H 2.644441 4.520591 5.145889 5.959147 4.136295 35 H 6.343649 4.880930 5.734605 4.919110 6.513693 36 H 6.019747 5.791727 4.337040 6.413606 6.495830 37 H 6.910578 4.656836 5.955463 5.393355 7.551930 38 H 3.704324 5.656414 5.086956 5.589510 3.183980 39 H 4.594651 7.261969 3.369084 7.390218 4.181167 40 H 4.723419 8.516561 2.161420 9.974066 6.027825 41 H 5.582852 9.420962 2.144299 9.812235 5.307523 42 H 1.080323 6.936770 4.875416 8.215152 3.150749 43 H 7.627770 1.079890 9.814909 2.942623 8.521006 44 H 3.135670 8.553263 5.901011 8.606367 1.080418 45 H 9.185483 2.744340 11.344481 2.162237 9.660095 46 H 7.223690 4.025717 8.807959 2.146647 6.914965 47 H 10.900802 5.074518 13.185002 3.404341 11.001678 48 H 9.328939 5.884776 11.093821 3.405025 8.709056 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385517 2.788434 0.000000 29 C 2.788887 1.385923 2.426335 0.000000 30 C 2.408155 2.407796 1.399926 1.399358 0.000000 31 C 3.719961 3.720183 2.453948 2.454079 1.435157 32 H 6.803710 6.149692 8.073702 7.528162 8.391180 33 H 5.758968 4.830492 6.833907 6.069230 6.967598 34 H 7.025240 6.364665 8.232678 7.674859 8.519505 35 H 6.212867 4.763100 7.164343 5.943695 7.049518 36 H 7.669954 6.423733 8.739169 7.662476 8.737045 37 H 6.492268 5.654871 7.606780 6.901488 7.786387 38 H 6.948984 5.179086 7.790926 6.255640 7.490781 39 H 8.783262 6.971815 9.664366 8.044740 9.337210 40 H 11.151312 10.208014 12.382142 11.535913 12.559328 41 H 11.193985 9.449649 12.122922 10.524945 11.819804 42 H 9.272526 8.450288 10.385379 9.655869 10.560170 43 H 2.929250 4.299332 4.257646 5.299991 5.282686 44 H 9.813462 8.163212 10.525491 8.999665 10.154522 45 H 1.084249 3.402156 2.131711 3.872973 3.385083 46 H 3.392341 1.083453 3.871834 2.145951 3.393220 47 H 2.146692 3.872377 1.083959 3.408322 2.157714 48 H 3.872944 2.147699 3.408294 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282068 3.310855 0.000000 34 H 9.883860 2.593229 1.778190 0.000000 35 H 8.298858 3.058447 4.284855 4.731616 0.000000 36 H 10.024777 2.492394 4.744214 4.530216 1.775858 37 H 9.105266 2.474209 4.898344 4.856650 1.774407 38 H 8.657900 4.034876 2.573309 3.479210 3.482193 39 H 10.487631 4.308104 4.508484 4.616878 3.521201 40 H 13.918799 4.511520 6.141403 4.677822 6.460450 41 H 12.965162 5.798310 6.571196 6.156839 5.546368 42 H 11.840514 4.756693 3.631759 2.540486 6.742619 43 H 6.622562 5.156262 4.672209 5.294804 5.939037 44 H 11.140135 6.907533 4.774920 5.187966 7.120459 45 H 4.583587 6.827926 6.013181 7.077878 6.645026 46 H 4.597192 5.590506 4.285712 5.829776 3.961770 47 H 2.675923 8.947392 7.748278 9.090568 8.164342 48 H 2.675820 8.060440 6.520145 8.177955 6.189072 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980662 4.816084 0.000000 39 H 3.154617 4.693062 2.392692 0.000000 40 H 4.968630 6.177922 6.022901 4.948372 0.000000 41 H 4.521412 6.287943 4.732924 2.493794 4.298143 42 H 6.245766 7.043029 4.521801 5.253069 4.320227 43 H 6.830259 5.623411 6.644895 8.319761 9.356394 44 H 7.183606 8.308029 3.707780 4.555604 6.826853 45 H 7.949669 6.654822 7.500681 9.294909 11.201937 46 H 5.632585 5.100775 4.220666 5.945052 9.441373 47 H 9.706963 8.492609 8.837117 10.725162 13.291790 48 H 7.933069 7.349319 6.311218 8.010047 11.864767 41 42 43 44 45 41 H 0.000000 42 H 6.040792 0.000000 43 H 10.464159 7.607883 0.000000 44 H 5.537997 4.166696 9.360872 0.000000 45 H 11.637457 9.366117 2.295003 10.335437 0.000000 46 H 8.426600 7.829754 4.766127 7.324108 4.295011 47 H 13.175900 11.238854 4.714290 11.498288 2.454709 48 H 10.460537 10.016866 6.315925 8.906047 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627086 0.0596540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551875255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130731049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000002 0.000005 0.000004 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000001534 -0.000004010 -0.000001559 2 9 0.000000491 -0.000002254 -0.000000712 3 9 0.000000673 0.000002029 0.000000930 4 8 0.000000620 0.000000869 0.000001397 5 7 0.000002971 -0.000001189 0.000002932 6 7 0.000000812 0.000000631 -0.000003280 7 7 -0.000001045 0.000000953 0.000005402 8 7 -0.000000603 0.000000562 0.000006336 9 7 0.000001311 0.000002428 -0.000001235 10 6 -0.000000055 0.000001017 -0.000001429 11 6 -0.000000261 -0.000000720 -0.000001766 12 6 -0.000000068 -0.000001304 0.000003110 13 6 0.000000389 0.000000492 0.000000999 14 6 -0.000000097 0.000001569 -0.000002641 15 6 -0.000000735 -0.000001548 -0.000001816 16 6 -0.000001967 -0.000001094 -0.000000515 17 6 -0.000000164 0.000001833 0.000000856 18 6 0.000000178 -0.000002777 -0.000002408 19 6 0.000002287 -0.000000195 0.000001742 20 6 -0.000000805 0.000003157 0.000000735 21 6 -0.000000800 -0.000001642 0.000003971 22 6 -0.000000277 -0.000002525 -0.000002149 23 6 -0.000002087 0.000001738 -0.000001172 24 6 -0.000000358 -0.000000224 -0.000001515 25 6 0.000000117 0.000000563 0.000004517 26 6 0.000000056 -0.000002427 -0.000001153 27 6 -0.000000026 0.000000496 -0.000000417 28 6 0.000001841 -0.000000792 -0.000001762 29 6 -0.000000692 0.000002314 -0.000001774 30 6 0.000000065 0.000000403 -0.000000765 31 6 -0.000002664 0.000000625 0.000000158 32 1 -0.000000005 -0.000000935 -0.000002725 33 1 0.000000155 -0.000001710 0.000001582 34 1 0.000001004 -0.000002721 0.000001198 35 1 -0.000000273 0.000002229 -0.000003171 36 1 -0.000000189 0.000001932 -0.000002962 37 1 -0.000000331 0.000000799 -0.000004259 38 1 -0.000000827 0.000001353 0.000002037 39 1 -0.000000864 0.000003474 0.000000608 40 1 -0.000000255 -0.000001155 -0.000000465 41 1 -0.000000606 0.000004281 0.000000855 42 1 0.000001305 -0.000003387 0.000003723 43 1 0.000000381 -0.000004510 -0.000002184 44 1 0.000000040 0.000001646 0.000006717 45 1 0.000000610 -0.000002884 -0.000003336 46 1 -0.000000302 0.000001732 -0.000000453 47 1 0.000000057 -0.000001902 -0.000002377 48 1 -0.000000538 0.000002776 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000001990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001839 RMS 0.000000426 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= -6.23D-10 DEPred=-6.05D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.59D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00154 0.00319 0.00360 0.00540 0.00694 Eigenvalues --- 0.00759 0.00934 0.01206 0.01314 0.01496 Eigenvalues --- 0.01661 0.01822 0.01852 0.02088 0.02100 Eigenvalues --- 0.02152 0.02159 0.02172 0.02186 0.02191 Eigenvalues --- 0.02198 0.02208 0.02214 0.02216 0.02220 Eigenvalues --- 0.02246 0.02256 0.02278 0.02287 0.02299 Eigenvalues --- 0.02458 0.02472 0.02511 0.02717 0.03850 Eigenvalues --- 0.04915 0.05137 0.05227 0.05547 0.05613 Eigenvalues --- 0.05686 0.05973 0.06203 0.06519 0.06803 Eigenvalues --- 0.07591 0.08104 0.08494 0.09314 0.12779 Eigenvalues --- 0.14683 0.15401 0.15921 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16022 Eigenvalues --- 0.16048 0.16092 0.16196 0.16359 0.17163 Eigenvalues --- 0.17734 0.19199 0.20692 0.22013 0.22200 Eigenvalues --- 0.22775 0.23020 0.23307 0.23870 0.24033 Eigenvalues --- 0.24247 0.24549 0.24747 0.24981 0.25063 Eigenvalues --- 0.25156 0.25212 0.25854 0.26323 0.27451 Eigenvalues --- 0.27629 0.28846 0.29197 0.30504 0.31445 Eigenvalues --- 0.31841 0.33106 0.33502 0.33800 0.34509 Eigenvalues --- 0.34540 0.34611 0.34685 0.34882 0.35112 Eigenvalues --- 0.35470 0.35491 0.35508 0.35571 0.35647 Eigenvalues --- 0.35722 0.35832 0.35981 0.36071 0.36110 Eigenvalues --- 0.36414 0.40258 0.40443 0.41966 0.42652 Eigenvalues --- 0.43344 0.43585 0.44104 0.45514 0.46090 Eigenvalues --- 0.46718 0.46820 0.47591 0.47704 0.47751 Eigenvalues --- 0.48202 0.49001 0.49530 0.49918 0.52412 Eigenvalues --- 0.52800 0.53735 0.54983 0.56389 0.61081 Eigenvalues --- 0.64130 0.65129 1.29204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.47500351D-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= 1.54251645D-03 Quartic linear search produced a step of 0.00897. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55772 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19210 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94487 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00001 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61515 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87486 -0.00000 -0.00000 -0.00001 -0.00001 1.87485 A3 2.09754 0.00000 0.00000 0.00001 0.00001 2.09755 A4 1.91109 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95215 A7 1.79223 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87562 -0.00000 0.00000 -0.00001 -0.00001 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92499 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92100 0.00000 -0.00000 0.00001 0.00001 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85601 -0.00000 -0.00000 -0.00000 -0.00000 1.85601 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 -0.00000 0.00000 0.00000 1.87424 A21 1.93198 0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87798 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90061 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90701 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14455 0.00000 -0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18406 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 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-3.13982 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.397990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700306 2.596328 2 9 0 -3.549653 -1.002004 1.765927 3 9 0 -6.991707 -0.957332 -1.399691 4 8 0 -0.814815 0.237140 -1.265055 5 7 0 -2.120085 2.019273 0.700888 6 7 0 1.556017 -1.052329 0.249757 7 7 0 -1.849490 2.725919 -0.421319 8 7 0 -3.659661 3.572235 0.623151 9 7 0 8.633961 0.988840 -1.670937 10 6 0 -1.514324 -0.222101 -0.134169 11 6 0 -0.878583 -1.580410 0.289271 12 6 0 -1.368052 0.817721 1.004596 13 6 0 -2.998796 -0.433072 -0.467714 14 6 0 -0.819064 -2.561702 -0.885882 15 6 0 0.489747 -1.407761 0.898007 16 6 0 -3.943013 -0.807277 0.486971 17 6 0 -3.470930 -0.246545 -1.766907 18 6 0 2.659366 -0.983868 1.074638 19 6 0 -5.286040 -0.989774 0.207544 20 6 0 -4.810029 -0.418966 -2.100401 21 6 0 -3.204821 2.529848 1.300414 22 6 0 2.418026 -1.299673 2.383135 23 6 0 -5.695246 -0.787683 -1.101116 24 6 0 3.954486 -0.573911 0.498166 25 6 0 -2.799856 3.644698 -0.422095 26 6 0 5.152633 -0.726760 1.207140 27 6 0 3.991130 -0.017037 -0.786122 28 6 0 6.358187 -0.324451 0.655375 29 6 0 5.191260 0.386776 -1.349508 30 6 0 6.380397 0.235406 -0.627537 31 6 0 7.626683 0.651792 -1.204656 32 1 0 -1.529846 -1.997169 1.062304 33 1 0 -0.314026 1.082014 1.108778 34 1 0 -1.736539 0.429519 1.952971 35 1 0 -0.160765 -2.178961 -1.666555 36 1 0 -1.815340 -2.714756 -1.307425 37 1 0 -0.436317 -3.526779 -0.545848 38 1 0 -1.013344 1.183808 -1.365613 39 1 0 -2.758280 0.035184 -2.532146 40 1 0 -5.982869 -1.277158 0.984410 41 1 0 -5.163879 -0.271729 -3.113442 42 1 0 -3.614351 2.120805 2.212591 43 1 0 3.102980 -1.306439 3.217973 44 1 0 -2.867266 4.390606 -1.200799 45 1 0 5.153029 -1.174233 2.194744 46 1 0 3.064944 0.097431 -1.336530 47 1 0 7.281096 -0.447604 1.210389 48 1 0 5.211001 0.819593 -2.343227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599511 4.266341 6.292764 0.000000 5 N 5.073839 3.508003 6.083199 2.957137 0.000000 6 N 2.560102 5.326272 8.705934 3.094872 4.811651 7 N 5.960380 4.644568 6.400465 2.824264 1.353485 8 N 7.159519 4.716110 5.975902 4.772979 2.188156 9 N 9.347886 12.814677 15.748735 9.487316 11.060599 10 C 3.850952 2.891570 5.669554 1.406812 2.467392 11 C 2.834394 3.106394 6.372685 2.392380 3.829944 12 C 3.663085 2.941157 6.368431 2.407170 1.449661 13 C 5.014995 2.369869 4.133615 2.419651 2.855129 14 C 3.920809 4.113498 6.398400 2.824413 5.019545 15 C 1.744962 4.151467 7.839290 3.014369 4.312150 16 C 5.234452 1.352176 3.588391 3.734437 3.370194 17 C 6.251627 3.613562 3.610531 2.746043 3.612302 18 C 2.534283 6.247410 9.963243 4.362907 5.657004 19 C 6.542919 2.333183 2.343834 4.864742 4.395568 20 C 7.400466 4.108159 2.353838 4.134006 4.585632 21 C 5.943256 3.579049 5.813046 4.189304 1.340436 22 C 1.715502 6.006892 10.147416 5.111003 5.868544 23 C 7.498080 3.587399 1.341171 4.989563 4.889580 24 C 3.981524 7.622506 11.116116 5.149077 6.608034 25 C 7.097779 5.190518 6.301269 4.032669 2.089303 26 C 4.705410 8.724551 12.423113 6.530796 7.790341 27 C 4.969008 8.021629 11.040079 4.836434 6.610953 28 C 6.079409 9.992883 13.521964 7.446838 8.796375 29 C 6.287236 9.382868 12.256991 6.008532 7.766913 30 C 6.759307 10.289109 13.447380 7.223401 8.786643 31 C 8.190310 11.682033 14.707979 8.451892 10.024998 32 H 2.775147 2.359038 6.080675 3.304543 4.075635 33 H 3.333988 3.904389 7.419082 2.568986 2.075253 34 H 3.346784 2.317677 6.385961 3.352951 2.059645 35 H 4.388144 4.965050 6.944449 2.535060 5.202777 36 H 4.787436 3.922608 5.467342 3.117136 5.151429 37 H 3.827423 4.627273 7.092549 3.850663 5.928585 38 H 5.212750 4.584450 6.350313 0.972474 2.488635 39 H 6.458878 4.491710 4.493267 2.328811 3.846610 40 H 6.949298 2.570412 2.608444 5.836264 5.086053 41 H 8.353311 5.191076 2.597682 4.752876 5.390963 42 H 5.823656 3.155255 5.824951 4.845577 2.128000 43 H 2.452361 6.816058 11.106188 6.150552 6.684047 44 H 8.043685 6.192524 6.756554 4.633353 3.130162 45 H 4.439002 8.714943 12.667345 7.041119 8.082591 46 H 4.898491 7.388294 10.112010 3.882932 5.893138 47 H 6.779918 10.859149 14.518445 8.493555 9.732794 48 H 7.108312 9.846442 12.367450 6.149160 8.028119 6 7 8 9 10 6 N 0.000000 7 N 5.130593 0.000000 8 N 6.980638 2.254747 0.000000 9 N 7.612669 10.699614 12.769882 0.000000 10 C 3.203697 2.980875 4.424137 10.335169 0.000000 11 C 2.491527 4.471249 5.864777 10.046489 1.558355 12 C 3.552049 2.430275 3.603375 10.355097 1.549004 13 C 4.652372 3.361887 4.203476 11.780943 1.536040 14 C 3.034616 5.407082 6.926136 10.128294 2.553858 15 C 1.297494 4.929499 6.487949 8.869689 2.547053 16 C 5.509596 4.206103 4.390781 12.886538 2.574252 17 C 5.475986 3.643517 4.508999 12.168146 2.548478 18 C 1.379309 6.027453 7.803333 6.864804 4.411484 19 C 6.842473 5.100169 4.861046 14.184852 3.864185 20 C 6.815492 4.634049 4.966967 13.524319 3.842719 21 C 6.049913 2.199938 1.323682 12.302860 3.533982 22 C 2.314204 6.502465 7.985694 7.765992 4.791801 23 C 7.380766 5.253319 5.111320 14.450152 4.328392 24 C 2.458302 6.739472 8.670720 5.389311 5.516476 25 C 6.441046 1.321874 1.355380 11.804463 4.085050 26 C 3.736071 7.975124 9.822368 4.831795 6.819246 27 C 2.841593 6.462951 8.567585 4.832242 5.547713 28 C 4.873928 8.822131 10.749068 3.509359 7.912667 29 C 4.224177 7.476984 9.611312 3.509699 6.841976 30 C 5.069769 8.600944 10.653704 2.595167 7.923342 31 C 6.470884 9.732085 11.800484 1.160012 9.244871 32 H 3.327987 4.960934 5.978898 10.940284 2.140713 33 H 2.964861 2.720528 4.198845 9.370271 2.164798 34 H 3.992209 3.305067 3.917076 10.999673 2.197759 35 H 2.808717 5.334816 7.110646 9.347843 2.830129 36 H 4.068725 5.512468 6.830439 11.092189 2.771366 37 H 3.274947 6.411615 7.883686 10.194438 3.500353 38 H 3.769794 1.992220 4.082004 9.654104 1.934947 39 H 5.247364 3.538580 4.824844 11.464480 2.713654 40 H 7.577933 5.923303 5.389287 15.027885 4.725702 41 H 7.554961 5.217144 5.567842 13.930191 4.711452 42 H 6.376064 3.227751 2.152909 12.899003 3.925125 43 H 3.356779 7.350600 8.733147 7.730556 5.807937 44 H 7.162059 2.101104 2.150446 12.002969 4.923944 45 H 4.091006 8.431504 10.132243 5.633760 7.126289 46 H 2.472876 5.647852 7.818882 5.649813 4.745258 47 H 5.836526 9.803128 11.670651 3.492228 8.900455 48 H 4.856601 7.561637 9.750132 3.492459 7.155073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526799 2.528143 0.000000 14 C 1.532143 3.910985 3.075250 0.000000 15 C 1.507545 2.900957 3.871065 2.495361 0.000000 16 C 3.166631 3.088523 1.393914 3.836898 4.492092 17 C 3.567538 3.638130 1.394850 3.628850 4.912958 18 C 3.672838 4.412565 5.890417 4.293329 2.217686 19 C 4.447607 4.387819 2.448954 4.860083 5.831909 20 C 4.745076 4.797666 2.438530 4.689795 6.168937 21 C 4.829908 2.528360 3.456533 6.032877 5.414473 22 C 3.915445 4.551716 6.182257 4.770529 2.436298 23 C 5.075612 5.073061 2.792452 5.193324 6.529558 24 C 4.941177 5.524720 7.021460 5.352914 3.586028 25 C 5.612404 3.475242 4.082875 6.531312 6.171831 26 C 6.160095 6.704162 8.326895 6.588545 4.722482 27 C 5.226347 5.711771 7.009532 5.442724 4.126753 28 C 7.354067 7.818011 9.424769 7.674223 5.972522 29 C 6.587747 6.982270 8.278087 6.710624 5.511435 30 C 7.538602 7.939863 9.404344 7.728053 6.302939 31 C 8.919310 9.263563 10.706111 9.042057 7.720026 32 H 1.093349 2.820126 2.635368 2.149264 2.110249 33 H 2.842326 1.091639 3.462485 4.184543 2.624777 34 H 2.746598 1.088990 2.863053 4.224719 3.073255 35 H 2.167667 4.191980 3.541154 1.090550 2.755883 36 H 2.171105 4.245457 2.704027 1.092561 3.447549 37 H 2.163649 4.706027 4.017888 1.092470 2.726270 38 H 3.224547 2.424403 2.713401 3.781102 3.754928 39 H 3.755503 3.879903 2.130491 3.635184 4.939405 40 H 5.160322 5.068082 3.424301 5.640295 6.474510 41 H 5.626265 5.705562 3.422498 5.392904 7.024655 42 H 4.988244 2.864111 3.753030 6.272164 5.569787 43 H 4.950272 5.422289 7.181833 5.813754 3.495925 44 H 6.467472 4.458354 4.880839 7.254577 7.021081 45 H 6.338466 6.921621 8.607570 6.861576 4.845850 46 H 4.583643 5.064696 6.148595 4.728593 3.726982 47 H 8.289274 8.743636 10.415969 8.629968 6.865996 48 H 7.055005 7.381861 8.513958 7.065317 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370073 0.000000 18 C 6.630832 6.796951 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756264 1.390731 8.135836 2.424669 0.000000 21 C 3.513263 4.145796 6.840019 4.232444 4.778884 22 C 6.655878 7.280916 1.367532 8.011359 8.551170 23 C 2.364894 2.384049 8.635504 1.385959 1.384966 24 C 7.900954 7.770105 1.475711 9.254444 9.142936 25 C 4.685433 4.171406 7.312109 5.296781 4.834342 26 C 9.124467 9.134627 2.509989 10.489722 10.501866 27 C 8.074395 7.529738 2.484106 9.380803 8.907820 28 C 10.313884 10.123491 3.780462 11.671814 11.503577 29 C 9.393261 8.695335 3.763726 10.681438 10.061751 30 C 10.435617 9.928701 4.269673 11.760280 11.305891 31 C 11.783392 11.148101 5.704805 13.093031 12.514818 32 H 2.751404 3.851873 4.310038 3.981765 4.822139 33 H 4.138309 4.472212 3.620786 5.461268 5.724142 34 H 2.923585 4.159648 4.700331 4.202365 5.157140 35 H 4.563397 3.834254 4.110416 5.585236 4.990136 36 H 3.374215 3.007353 5.356602 4.161304 3.855856 37 H 4.556240 4.632472 4.321530 5.524835 5.586098 38 H 3.997430 2.871703 4.913495 5.045316 4.186122 39 H 3.350880 1.082974 6.587734 3.866007 2.145303 40 H 2.151569 3.865455 8.647681 1.082442 3.410001 41 H 3.839310 2.163300 8.902264 3.399921 1.083117 42 H 3.414593 4.632636 7.091788 4.060845 5.146064 43 H 7.573212 8.317974 2.212404 8.918442 9.575406 44 H 5.569900 4.710420 8.037801 6.064849 5.264560 45 H 9.262242 9.535615 2.740298 10.628130 10.875717 46 H 7.297610 6.559055 2.673467 8.561840 7.928768 47 H 11.253146 11.158440 4.654718 12.618738 12.536245 48 H 9.718677 8.766112 4.630887 10.952995 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793284 8.844621 0.000000 24 C 7.844272 2.537823 9.783697 0.000000 25 C 2.091393 7.716373 5.337636 8.016526 0.000000 26 C 8.970018 3.031381 11.090908 1.400558 9.219877 27 C 7.913403 3.763509 9.722088 1.400303 7.723879 28 C 10.000711 4.411472 12.189548 2.421719 10.039165 29 C 9.061402 4.946469 10.952491 2.422071 8.679406 30 C 10.042802 5.207782 12.128155 2.794145 9.795026 31 C 11.274925 6.618955 13.399873 4.229300 10.875780 32 H 4.832817 4.220994 4.847040 5.694016 5.970513 33 H 3.238771 3.841944 6.110395 4.618997 3.884620 34 H 2.644441 4.520570 5.145910 5.959119 4.136298 35 H 6.343663 4.880911 5.734619 4.919095 6.513715 36 H 6.019747 5.791725 4.337032 6.413601 6.495825 37 H 6.910573 4.656846 5.955443 5.393380 7.551934 38 H 3.704334 5.656420 5.086939 5.589507 3.183996 39 H 4.594699 7.261954 3.369083 7.390198 4.181224 40 H 4.723421 8.516571 2.161419 9.974068 6.027810 41 H 5.582909 9.420951 2.144299 9.812217 5.307575 42 H 1.080323 6.936738 4.875457 8.215111 3.150749 43 H 7.627744 1.079889 9.814907 2.942619 8.520993 44 H 3.135671 8.553255 5.901024 8.606347 1.080418 45 H 9.185515 2.744352 11.344478 2.162237 9.660141 46 H 7.223578 4.025706 8.807938 2.146647 6.914852 47 H 10.900815 5.074524 13.184997 3.404342 11.001706 48 H 9.328834 5.884768 11.093800 3.405025 8.708949 26 27 28 29 30 26 C 0.000000 27 C 2.413688 0.000000 28 C 1.385517 2.788436 0.000000 29 C 2.788889 1.385922 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803708 6.149697 8.073701 7.528167 8.391180 33 H 5.758967 4.830417 6.833897 6.069160 6.967557 34 H 7.025236 6.364608 8.232667 7.674802 8.519469 35 H 6.212826 4.763119 7.164307 5.943710 7.049505 36 H 7.669929 6.423748 8.739147 7.662488 8.737037 37 H 6.492259 5.654936 7.606781 6.901550 7.786418 38 H 6.949000 5.179053 7.790937 6.255607 7.490770 39 H 8.783244 6.971791 9.664347 8.044715 9.337187 40 H 11.151321 10.208004 12.382148 11.535901 12.559323 41 H 11.193967 9.449628 12.122902 10.524922 11.819781 42 H 9.272517 8.450206 10.385360 9.655785 10.560116 43 H 2.929259 4.299319 4.257650 5.299979 5.282679 44 H 9.813480 8.163140 10.525499 8.999589 10.154486 45 H 1.084248 3.402157 2.131711 3.872975 3.385083 46 H 3.392343 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872379 1.083959 3.408325 2.157714 48 H 3.872947 2.147699 3.408297 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282025 3.310852 0.000000 34 H 9.883822 2.593226 1.778188 0.000000 35 H 8.298846 3.058448 4.284848 4.731617 0.000000 36 H 10.024769 2.492399 4.744201 4.530216 1.775858 37 H 9.105297 2.474200 4.898338 4.856642 1.774408 38 H 8.657887 4.034869 2.573328 3.479219 3.482194 39 H 10.487606 4.308083 4.508499 4.616897 3.521189 40 H 13.918792 4.511530 6.141412 4.677839 6.460477 41 H 12.965138 5.798292 6.571212 6.156863 5.546365 42 H 11.840457 4.756683 3.631753 2.540478 6.742627 43 H 6.622552 5.156267 4.672188 5.294782 5.939018 44 H 11.140094 6.907532 4.774930 5.187969 7.120484 45 H 4.583585 6.827918 6.013208 7.077896 6.644961 46 H 4.597191 5.590514 4.285601 5.829694 3.961827 47 H 2.675920 8.947389 7.748286 9.090572 8.164293 48 H 2.675821 8.060447 6.520056 8.177884 6.189110 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980627 4.816078 0.000000 39 H 3.154560 4.693024 2.392685 0.000000 40 H 4.968652 6.177923 6.022885 4.948372 0.000000 41 H 4.521370 6.287903 4.732910 2.493793 4.298142 42 H 6.245767 7.043017 4.521808 5.253113 4.320238 43 H 6.830260 5.623422 6.644901 8.319747 9.356405 44 H 7.183599 8.308036 3.707795 4.555663 6.826835 45 H 7.949627 6.654781 7.500710 9.294891 11.201952 46 H 5.632621 5.100872 4.220603 5.945025 9.441355 47 H 9.706931 8.492593 8.837138 10.725144 13.291802 48 H 7.933094 7.349402 6.311169 8.010021 11.864749 41 42 43 44 45 41 H 0.000000 42 H 6.040851 0.000000 43 H 10.464148 7.607846 0.000000 44 H 5.538051 4.166697 9.360860 0.000000 45 H 11.637437 9.366138 2.295033 10.335486 0.000000 46 H 8.426578 7.829641 4.766108 7.323994 4.295011 47 H 13.175881 11.238856 4.714302 11.498319 2.454712 48 H 10.460513 10.016759 6.315909 8.905935 4.957004 46 47 48 46 H 0.000000 47 H 4.955784 0.000000 48 H 2.478007 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833826 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553775366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132631103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 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 0.000001083 -0.000003199 -0.000001940 2 9 0.000000712 -0.000002298 -0.000000307 3 9 -0.000000208 0.000002117 0.000000579 4 8 -0.000000583 0.000002515 0.000001106 5 7 0.000000252 0.000000232 0.000002574 6 7 -0.000000193 -0.000000588 -0.000002086 7 7 -0.000000273 -0.000000488 0.000003666 8 7 -0.000001110 -0.000001364 0.000005950 9 7 0.000000055 0.000001967 -0.000000620 10 6 -0.000000333 0.000000504 -0.000000407 11 6 -0.000000112 -0.000000504 -0.000001935 12 6 0.000000209 -0.000001617 0.000001604 13 6 0.000000272 0.000000775 0.000001507 14 6 -0.000000249 0.000001404 -0.000002589 15 6 0.000000041 -0.000001563 -0.000002393 16 6 -0.000000080 -0.000000398 -0.000000959 17 6 -0.000000261 0.000002332 0.000000634 18 6 0.000000923 -0.000000939 -0.000001287 19 6 0.000000198 -0.000000179 0.000000111 20 6 -0.000000579 0.000002980 0.000000622 21 6 0.000000075 -0.000001224 0.000004901 22 6 0.000000265 -0.000003744 -0.000002674 23 6 -0.000000641 0.000001350 0.000000423 24 6 -0.000000235 -0.000000860 -0.000001774 25 6 0.000001974 0.000000536 0.000006162 26 6 -0.000000387 -0.000002019 -0.000001959 27 6 -0.000000158 0.000000470 0.000000168 28 6 0.000000871 -0.000000727 -0.000002404 29 6 -0.000000181 0.000001926 -0.000001231 30 6 -0.000000187 0.000000262 -0.000000411 31 6 -0.000000541 0.000001495 -0.000001028 32 1 -0.000000073 -0.000001514 -0.000002161 33 1 0.000000287 -0.000001543 0.000001423 34 1 0.000000619 -0.000002531 0.000001175 35 1 -0.000000474 0.000002166 -0.000002838 36 1 -0.000000381 0.000001691 -0.000003186 37 1 -0.000000161 0.000000649 -0.000004475 38 1 -0.000000158 0.000001665 0.000001824 39 1 -0.000000819 0.000003504 0.000000695 40 1 0.000000168 -0.000001113 -0.000000280 41 1 -0.000000559 0.000004311 0.000001014 42 1 0.000000790 -0.000003213 0.000003809 43 1 0.000000596 -0.000004567 -0.000002283 44 1 -0.000000227 0.000001608 0.000006687 45 1 0.000000502 -0.000002993 -0.000002764 46 1 -0.000000433 0.000001715 -0.000000555 47 1 0.000000158 -0.000001810 -0.000002277 48 1 -0.000000450 0.000002823 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001128 RMS 0.000000250 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.23D-11 DEPred=-1.40D-10 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.76D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00197 0.00309 0.00369 0.00537 0.00618 Eigenvalues --- 0.00757 0.00919 0.01153 0.01333 0.01508 Eigenvalues --- 0.01683 0.01814 0.01876 0.02088 0.02100 Eigenvalues --- 0.02152 0.02159 0.02178 0.02188 0.02195 Eigenvalues --- 0.02208 0.02213 0.02215 0.02218 0.02246 Eigenvalues --- 0.02253 0.02276 0.02283 0.02292 0.02361 Eigenvalues --- 0.02466 0.02510 0.02532 0.02749 0.03880 Eigenvalues --- 0.04908 0.05125 0.05260 0.05566 0.05611 Eigenvalues --- 0.05683 0.05959 0.06385 0.06532 0.06954 Eigenvalues --- 0.07585 0.08231 0.08449 0.09319 0.12753 Eigenvalues --- 0.14717 0.15224 0.15785 0.15923 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16019 Eigenvalues --- 0.16022 0.16101 0.16108 0.16473 0.17170 Eigenvalues --- 0.17756 0.19217 0.20328 0.21965 0.22129 Eigenvalues --- 0.22770 0.22909 0.23139 0.23767 0.23987 Eigenvalues --- 0.24141 0.24666 0.24830 0.24930 0.25022 Eigenvalues --- 0.25191 0.25495 0.25879 0.26329 0.27535 Eigenvalues --- 0.27874 0.28881 0.29351 0.30395 0.31700 Eigenvalues --- 0.32540 0.32600 0.33732 0.34292 0.34510 Eigenvalues --- 0.34544 0.34630 0.34718 0.34862 0.35133 Eigenvalues --- 0.35378 0.35492 0.35502 0.35574 0.35649 Eigenvalues --- 0.35706 0.35807 0.35973 0.36063 0.36104 Eigenvalues --- 0.36510 0.40318 0.41578 0.41994 0.42637 Eigenvalues --- 0.43240 0.43509 0.44135 0.45761 0.45947 Eigenvalues --- 0.46693 0.46838 0.47478 0.47641 0.47811 Eigenvalues --- 0.48229 0.49110 0.49733 0.50390 0.51996 Eigenvalues --- 0.52921 0.53707 0.54747 0.56308 0.61394 Eigenvalues --- 0.64566 0.64881 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.24612801D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96867475D-03 Quartic linear search produced a step of -0.36143. Iteration 1 RMS(Cart)= 0.00006719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 0.00000 -0.00000 2.63412 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85601 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 0.00000 -0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 -0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 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D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.152116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700280 2.596327 2 9 0 -3.549667 -1.002018 1.765909 3 9 0 -6.991691 -0.957344 -1.399742 4 8 0 -0.814809 0.237183 -1.265030 5 7 0 -2.120110 2.019271 0.700934 6 7 0 1.556022 -1.052319 0.249754 7 7 0 -1.849520 2.725936 -0.421262 8 7 0 -3.659710 3.572209 0.623212 9 7 0 8.633980 0.988764 -1.670975 10 6 0 -1.514325 -0.222082 -0.134158 11 6 0 -0.878579 -1.580392 0.289266 12 6 0 -1.368066 0.817723 1.004625 13 6 0 -2.998792 -0.433058 -0.467719 14 6 0 -0.819056 -2.561674 -0.885896 15 6 0 0.489750 -1.407746 0.898003 16 6 0 -3.943016 -0.807281 0.486951 17 6 0 -3.470916 -0.246521 -1.766915 18 6 0 2.659371 -0.983856 1.074635 19 6 0 -5.286038 -0.989787 0.207510 20 6 0 -4.810010 -0.418950 -2.100424 21 6 0 -3.204857 2.529820 1.300462 22 6 0 2.418028 -1.299657 2.383133 23 6 0 -5.695234 -0.787686 -1.101152 24 6 0 3.954494 -0.573912 0.498160 25 6 0 -2.799896 3.644704 -0.422026 26 6 0 5.152629 -0.726661 1.207176 27 6 0 3.991154 -0.017153 -0.786177 28 6 0 6.358185 -0.324370 0.655403 29 6 0 5.191286 0.386640 -1.349573 30 6 0 6.380411 0.235368 -0.627560 31 6 0 7.626698 0.651734 -1.204689 32 1 0 -1.529842 -1.997161 1.062294 33 1 0 -0.314043 1.082024 1.108812 34 1 0 -1.736548 0.429501 1.952994 35 1 0 -0.160762 -2.178921 -1.666568 36 1 0 -1.815331 -2.714734 -1.307436 37 1 0 -0.436298 -3.526749 -0.545871 38 1 0 -1.013344 1.183851 -1.365576 39 1 0 -2.758262 0.035222 -2.532145 40 1 0 -5.982874 -1.277184 0.984366 41 1 0 -5.163849 -0.271706 -3.113468 42 1 0 -3.614385 2.120754 2.212629 43 1 0 3.102979 -1.306430 3.217973 44 1 0 -2.867313 4.390622 -1.200719 45 1 0 5.153016 -1.174038 2.194824 46 1 0 3.064978 0.097239 -1.336617 47 1 0 7.281083 -0.447446 1.210451 48 1 0 5.211039 0.819365 -2.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755895 4.676630 0.000000 4 O 4.599494 4.266341 6.292767 0.000000 5 N 5.073815 3.507989 6.083204 2.957138 0.000000 6 N 2.560103 5.326286 8.705931 3.094870 4.811671 7 N 5.960357 4.644551 6.400460 2.824264 1.353484 8 N 7.159495 4.716081 5.975892 4.772979 2.188156 9 N 9.347889 12.814704 15.748730 9.487322 11.060667 10 C 3.850942 2.891570 5.669554 1.406811 2.467391 11 C 2.834395 3.106398 6.372681 2.392380 3.829941 12 C 3.663063 2.941155 6.368437 2.407168 1.449661 13 C 5.014992 2.369868 4.133616 2.419652 2.855126 14 C 3.920817 4.113495 6.398385 2.824422 5.019544 15 C 1.744963 4.151478 7.839289 3.014362 4.312152 16 C 5.234457 1.352176 3.588390 3.734438 3.370188 17 C 6.251622 3.613561 3.610532 2.746045 3.612308 18 C 2.534284 6.247427 9.963244 4.362899 5.657019 19 C 6.542926 2.333183 2.343834 4.864743 4.395566 20 C 7.400464 4.108158 2.353839 4.134008 4.585639 21 C 5.943232 3.579024 5.813047 4.189304 1.340436 22 C 1.715501 6.006908 10.147419 5.110988 5.868541 23 C 7.498083 3.587400 1.341171 4.989565 4.889584 24 C 3.981525 7.622526 11.116115 5.149074 6.608066 25 C 7.097754 5.190495 6.301263 4.032671 2.089302 26 C 4.705409 8.724561 12.423113 6.530782 7.790325 27 C 4.969012 8.021663 11.040076 4.836451 6.611057 28 C 6.079410 9.992896 13.521962 7.446828 8.796376 29 C 6.287240 9.382903 12.256987 6.008548 7.767019 30 C 6.759310 10.289133 13.447376 7.223403 8.786698 31 C 8.190313 11.682058 14.707973 8.451895 10.025060 32 H 2.775151 2.359042 6.080677 3.304543 4.075626 33 H 3.333965 3.904392 7.419086 2.568978 2.075253 34 H 3.346759 2.317682 6.385977 3.352950 2.059646 35 H 4.388154 4.965046 6.944424 2.535067 5.202780 36 H 4.787441 3.922598 5.467324 3.117155 5.151431 37 H 3.827434 4.627274 7.092539 3.850668 5.928582 38 H 5.212731 4.584447 6.350316 0.972474 2.488639 39 H 6.458870 4.491710 4.493266 2.328815 3.846620 40 H 6.949310 2.570413 2.608443 5.836265 5.086049 41 H 8.353307 5.191075 2.597684 4.752877 5.390973 42 H 5.823628 3.155225 5.824954 4.845574 2.127998 43 H 2.452357 6.816073 11.106191 6.150537 6.684042 44 H 8.043661 6.192500 6.756541 4.633354 3.130160 45 H 4.439001 8.714944 12.667349 7.041098 8.082530 46 H 4.898497 7.388340 10.112009 3.882970 5.893298 47 H 6.779918 10.859155 14.518443 8.493538 9.732766 48 H 7.108317 9.846485 12.367443 6.149187 8.028267 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612668 10.699688 12.769977 0.000000 10 C 3.203703 2.980871 4.424131 10.335185 0.000000 11 C 2.491526 4.471247 5.864769 10.046486 1.558355 12 C 3.552067 2.430274 3.603374 10.355145 1.549004 13 C 4.652374 3.361879 4.203464 11.780951 1.536039 14 C 3.034608 5.407085 6.926128 10.128269 2.553860 15 C 1.297494 4.929501 6.487950 8.869689 2.547052 16 C 5.509603 4.206091 4.390759 12.886553 2.574252 17 C 5.475981 3.643516 4.508997 12.168140 2.548478 18 C 1.379310 6.027468 7.803352 6.864806 4.411487 19 C 6.842476 5.100158 4.861025 14.184861 3.864186 20 C 6.815486 4.634047 4.966964 13.524309 3.842720 21 C 6.049932 2.199939 1.323682 12.302941 3.533978 22 C 2.314203 6.502461 7.985694 7.765998 4.791797 23 C 7.380764 5.253314 5.111309 14.450150 4.328393 24 C 2.458302 6.739504 8.670760 5.389313 5.516484 25 C 6.441066 1.321873 1.355381 11.804551 4.085045 26 C 3.736080 7.975107 9.822353 4.831795 6.819241 27 C 2.841582 6.463062 8.567708 4.832243 5.547740 28 C 4.873934 8.822132 10.749075 3.509358 7.912666 29 C 4.224168 7.477100 9.611445 3.509700 6.842002 30 C 5.069768 8.601003 10.653777 2.595167 7.923355 31 C 6.470881 9.732152 11.800568 1.160012 9.244884 32 H 3.327988 4.960926 5.978881 10.940282 2.140712 33 H 2.964885 2.720526 4.198847 9.370327 2.164797 34 H 3.992222 3.305067 3.917077 10.999717 2.197760 35 H 2.808713 5.334821 7.110642 9.347820 2.830129 36 H 4.068720 5.512474 6.830431 11.092167 2.771372 37 H 3.274929 6.411615 7.883677 10.194394 3.500354 38 H 3.769799 1.992222 4.082008 9.654128 1.934946 39 H 5.247357 3.538585 4.824849 11.464469 2.713655 40 H 7.577940 5.923291 5.389261 15.027900 4.725703 41 H 7.554951 5.217146 5.567845 13.930171 4.711452 42 H 6.376079 3.227750 2.152910 12.899079 3.925117 43 H 3.356780 7.350595 8.733147 7.730569 5.807933 44 H 7.162079 2.101103 2.150446 12.003063 4.923938 45 H 4.091024 8.431442 10.132175 5.633757 7.126276 46 H 2.472854 5.648028 7.819066 5.649814 4.745302 47 H 5.836535 9.803100 11.670623 3.492226 8.900448 48 H 4.856587 7.561803 9.750319 3.492462 7.155108 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526798 2.528145 0.000000 14 C 1.532143 3.910985 3.075245 0.000000 15 C 1.507545 2.900959 3.871065 2.495359 0.000000 16 C 3.166632 3.088525 1.393914 3.836891 4.492097 17 C 3.567535 3.638135 1.394850 3.628841 4.912953 18 C 3.672839 4.412577 5.890419 4.293325 2.217686 19 C 4.447606 4.387823 2.448954 4.860072 5.831913 20 C 4.745073 4.797673 2.438531 4.689782 6.168933 21 C 4.829900 2.528359 3.456526 6.032870 5.414474 22 C 3.915445 4.551713 6.182256 4.770528 2.436298 23 C 5.075609 5.073068 2.792453 5.193311 6.529558 24 C 4.941177 5.524744 7.021464 5.352904 3.586029 25 C 5.612400 3.475240 4.082865 6.531312 6.171831 26 C 6.160104 6.704149 8.326893 6.588569 4.722489 27 C 5.226336 5.711850 7.009546 5.442668 4.126746 28 C 7.354074 7.818011 9.424768 7.674237 5.972528 29 C 6.587736 6.982348 8.278101 6.710570 5.511430 30 C 7.538600 7.939903 9.404350 7.728033 6.302939 31 C 8.919306 9.263606 10.706117 9.042034 7.720025 32 H 1.093349 2.820118 2.635370 2.149264 2.110250 33 H 2.842327 1.091639 3.462485 4.184547 2.624782 34 H 2.746593 1.088989 2.863061 4.224715 3.073254 35 H 2.167668 4.191984 3.541143 1.090550 2.755885 36 H 2.171104 4.245459 2.704025 1.092561 3.447547 37 H 2.163648 4.706025 4.017887 1.092470 2.726264 38 H 3.224547 2.424403 2.713401 3.781110 3.754924 39 H 3.755500 3.879909 2.130492 3.635179 4.939399 40 H 5.160322 5.068086 3.424301 5.640284 6.474517 41 H 5.626260 5.705569 3.422498 5.392890 7.024648 42 H 4.988230 2.864108 3.753021 6.272149 5.569783 43 H 4.950271 5.422284 7.181832 5.813753 3.495924 44 H 6.467468 4.458351 4.880826 7.254577 7.021081 45 H 6.338486 6.921574 8.607564 6.861632 4.845865 46 H 4.583622 5.064820 6.148619 4.728497 3.726970 47 H 8.289285 8.743615 10.415964 8.629999 6.866004 48 H 7.054988 7.381967 8.513977 7.065237 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630841 6.796946 0.000000 19 C 1.383873 2.783068 7.992588 0.000000 20 C 2.756264 1.390731 8.135832 2.424668 0.000000 21 C 3.513249 4.145800 6.840036 4.232434 4.778889 22 C 6.655886 7.280910 1.367532 8.011366 8.551167 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900965 7.770100 1.475711 9.254451 9.142930 25 C 4.685417 4.171406 7.312124 5.296766 4.834342 26 C 9.124471 9.134620 2.509991 10.489725 10.501860 27 C 8.074417 7.529737 2.484106 9.380817 8.907814 28 C 10.313890 10.123483 3.780464 11.671818 11.503569 29 C 9.393281 8.695332 3.763727 10.681450 10.061742 30 C 10.435631 9.928695 4.269674 11.760288 11.305882 31 C 11.783406 11.148094 5.704806 13.093038 12.514807 32 H 2.751408 3.851874 4.310039 3.981767 4.822140 33 H 4.138312 4.472212 3.620804 5.461272 5.724145 34 H 2.923596 4.159658 4.700340 4.202377 5.157154 35 H 4.563385 3.834235 4.110416 5.585218 4.990113 36 H 3.374203 3.007350 5.356600 4.161287 3.855846 37 H 4.556238 4.632467 4.321517 5.524829 5.586090 38 H 3.997429 2.871706 4.913493 5.045316 4.186125 39 H 3.350880 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839309 2.163299 8.902254 3.399921 1.083117 42 H 3.414578 4.632638 7.091801 4.060836 5.146070 43 H 7.573220 8.317968 2.212406 8.918450 9.575403 44 H 5.569880 4.710416 8.037816 6.064829 5.264554 45 H 9.262242 9.535610 2.740302 10.628133 10.875715 46 H 7.297639 6.559058 2.673466 8.561859 7.928763 47 H 11.253148 11.158430 4.654719 12.618739 12.536237 48 H 9.718703 8.766111 4.630887 10.953011 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793284 8.844624 0.000000 24 C 7.844307 2.537825 9.783698 0.000000 25 C 2.091392 7.716369 5.337628 8.016561 0.000000 26 C 8.970003 3.031376 11.090907 1.400558 9.219858 27 C 7.913514 3.763518 9.722090 1.400302 7.723999 28 C 10.000714 4.411471 12.189547 2.421720 10.039167 29 C 9.061519 4.946479 10.952491 2.422072 8.679534 30 C 10.042865 5.207788 12.128154 2.794146 9.795093 31 C 11.274998 6.618960 13.399870 4.229301 10.875859 32 H 4.832801 4.220995 4.847042 5.694017 5.970501 33 H 3.238773 3.841941 6.110399 4.619029 3.884618 34 H 2.644441 4.520565 5.145925 5.959139 4.136298 35 H 6.343660 4.880916 5.734597 4.919089 6.513718 36 H 6.019739 5.791724 4.337016 6.413593 6.495827 37 H 6.910564 4.656842 5.955435 5.393357 7.551932 38 H 3.704338 5.656407 5.086941 5.589513 3.184000 39 H 4.594708 7.261944 3.369083 7.390189 4.181232 40 H 4.723407 8.516584 2.161418 9.974080 6.027791 41 H 5.582918 9.420943 2.144299 9.812205 5.307580 42 H 1.080323 6.936735 4.875459 8.215142 3.150749 43 H 7.627742 1.079889 9.814911 2.942625 8.520988 44 H 3.135670 8.553251 5.901011 8.606384 1.080418 45 H 9.185449 2.744339 11.344480 2.162238 9.660071 46 H 7.223744 4.025718 8.807942 2.146646 6.915037 47 H 10.900787 5.074520 13.184994 3.404343 11.001674 48 H 9.328997 5.884779 11.093800 3.405026 8.709135 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385517 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803718 6.149688 8.073708 7.528158 8.391179 33 H 5.758951 4.830517 6.833898 6.069255 6.967605 34 H 7.025220 6.364678 8.232665 7.674873 8.519505 35 H 6.212857 4.763059 7.164327 5.943652 7.049487 36 H 7.669953 6.423700 8.739162 7.662439 8.737020 37 H 6.492286 5.654851 7.606793 6.901468 7.786380 38 H 6.948980 5.179103 7.790926 6.255656 7.490787 39 H 8.783233 6.971783 9.664336 8.044705 9.337176 40 H 11.151329 10.208022 12.382157 11.535919 12.559336 41 H 11.193957 9.449611 12.122889 10.524902 11.819763 42 H 9.272499 8.450308 10.385362 9.655893 10.560175 43 H 2.929249 4.299338 4.257649 5.299999 5.282691 44 H 9.813461 8.163265 10.525501 8.999725 10.154558 45 H 1.084248 3.402157 2.131710 3.872974 3.385081 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872379 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282077 3.310848 0.000000 34 H 9.883862 2.593215 1.778188 0.000000 35 H 8.298824 3.058448 4.284856 4.731617 0.000000 36 H 10.024748 2.492396 4.744206 4.530213 1.775858 37 H 9.105255 2.474201 4.898338 4.856634 1.774409 38 H 8.657907 4.034868 2.573322 3.479220 3.482201 39 H 10.487594 4.308084 4.508500 4.616907 3.521173 40 H 13.918805 4.511533 6.141417 4.677852 6.460461 41 H 12.965118 5.798292 6.571214 6.156876 5.546338 42 H 11.840525 4.756660 3.631753 2.540476 6.742617 43 H 6.622566 5.156267 4.672185 5.294775 5.939022 44 H 11.140178 6.907520 4.774928 5.187968 7.120486 45 H 4.583583 6.827938 6.013149 7.077846 6.645026 46 H 4.597190 5.590497 4.285757 5.829802 3.961713 47 H 2.675920 8.947400 7.748261 9.090549 8.164332 48 H 2.675821 8.060433 6.520185 8.177981 6.189020 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816083 0.000000 39 H 3.154566 4.693021 2.392691 0.000000 40 H 4.968633 6.177918 6.022885 4.948371 0.000000 41 H 4.521361 6.287893 4.732913 2.493790 4.298142 42 H 6.245750 7.043000 4.521808 5.253120 4.320226 43 H 6.830258 5.623417 6.644887 8.319737 9.356419 44 H 7.183602 8.308034 3.707798 4.555667 6.826811 45 H 7.949681 6.654854 7.500671 9.294883 11.201959 46 H 5.632536 5.100736 4.220696 5.945020 9.441378 47 H 9.706962 8.492630 8.837113 10.725132 13.291807 48 H 7.933020 7.349285 6.311243 8.010012 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464140 7.607843 0.000000 44 H 5.538050 4.166697 9.360855 0.000000 45 H 11.637434 9.366071 2.294998 10.335416 0.000000 46 H 8.426560 7.829793 4.766133 7.324185 4.295011 47 H 13.175868 11.238828 4.714293 11.498286 2.454709 48 H 10.460490 10.016910 6.315934 8.906133 4.957002 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478006 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8549995751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128851283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000001 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2048 93. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000003735 -0.000002435 2 9 0.000000586 -0.000002357 -0.000000179 3 9 -0.000000445 0.000002076 0.000000482 4 8 -0.000000684 0.000002277 0.000000812 5 7 -0.000000105 -0.000000399 0.000003226 6 7 -0.000000124 -0.000001008 -0.000001535 7 7 0.000000005 0.000000490 0.000004413 8 7 0.000000390 -0.000000834 0.000005993 9 7 -0.000000535 0.000001852 -0.000000477 10 6 -0.000000179 0.000000093 0.000000106 11 6 -0.000000023 -0.000000415 -0.000001986 12 6 0.000000223 -0.000001551 0.000001329 13 6 0.000000105 0.000000857 0.000000630 14 6 -0.000000301 0.000001274 -0.000002839 15 6 0.000000120 -0.000000913 -0.000002048 16 6 0.000000355 -0.000000359 -0.000000489 17 6 -0.000000202 0.000002449 0.000000717 18 6 0.000000705 -0.000001246 -0.000001430 19 6 -0.000000271 -0.000000177 -0.000000185 20 6 -0.000000566 0.000002878 0.000000685 21 6 0.000000227 -0.000001810 0.000004396 22 6 0.000000436 -0.000003189 -0.000002451 23 6 -0.000000165 0.000001490 0.000000622 24 6 0.000000040 -0.000000988 -0.000001727 25 6 0.000000395 0.000000283 0.000005259 26 6 -0.000000084 -0.000001777 -0.000002312 27 6 -0.000000152 0.000000787 -0.000000328 28 6 0.000000190 -0.000000936 -0.000002322 29 6 -0.000000196 0.000001658 -0.000000638 30 6 -0.000000259 0.000000433 -0.000000695 31 6 0.000000192 0.000001612 -0.000001160 32 1 0.000000075 -0.000001615 -0.000002031 33 1 0.000000352 -0.000001535 0.000001513 34 1 0.000000462 -0.000002470 0.000001133 35 1 -0.000000472 0.000002183 -0.000002734 36 1 -0.000000433 0.000001695 -0.000003207 37 1 -0.000000164 0.000000632 -0.000004580 38 1 -0.000000255 0.000001743 0.000001767 39 1 -0.000000654 0.000003495 0.000000783 40 1 0.000000263 -0.000001133 -0.000000181 41 1 -0.000000633 0.000004302 0.000001031 42 1 0.000000607 -0.000002993 0.000003912 43 1 0.000000724 -0.000004444 -0.000002356 44 1 -0.000000232 0.000001700 0.000006753 45 1 0.000000486 -0.000003210 -0.000002559 46 1 -0.000000387 0.000001736 -0.000000508 47 1 0.000000258 -0.000001888 -0.000002247 48 1 -0.000000471 0.000002985 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000144 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= -1.46D-11 DEPred=-5.15D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 2.05D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00324 0.00367 0.00551 0.00589 Eigenvalues --- 0.00756 0.00927 0.01148 0.01366 0.01490 Eigenvalues --- 0.01676 0.01819 0.01876 0.02083 0.02100 Eigenvalues --- 0.02152 0.02159 0.02169 0.02189 0.02198 Eigenvalues --- 0.02208 0.02214 0.02215 0.02223 0.02247 Eigenvalues --- 0.02252 0.02273 0.02282 0.02292 0.02329 Eigenvalues --- 0.02466 0.02499 0.02513 0.02733 0.03881 Eigenvalues --- 0.04915 0.05092 0.05295 0.05552 0.05609 Eigenvalues --- 0.05693 0.06004 0.06318 0.06531 0.06912 Eigenvalues --- 0.07601 0.08406 0.08427 0.09325 0.12722 Eigenvalues --- 0.14700 0.15142 0.15554 0.15929 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16020 Eigenvalues --- 0.16024 0.16098 0.16132 0.16434 0.17203 Eigenvalues --- 0.17583 0.19307 0.20130 0.21934 0.22225 Eigenvalues --- 0.22722 0.22980 0.23154 0.23802 0.24022 Eigenvalues --- 0.24137 0.24677 0.24727 0.24926 0.25021 Eigenvalues --- 0.25189 0.25409 0.25875 0.26362 0.27499 Eigenvalues --- 0.27985 0.28805 0.29368 0.30774 0.31733 Eigenvalues --- 0.32411 0.32827 0.34074 0.34508 0.34539 Eigenvalues --- 0.34544 0.34650 0.34713 0.34966 0.35115 Eigenvalues --- 0.35440 0.35494 0.35507 0.35597 0.35680 Eigenvalues --- 0.35704 0.35791 0.35996 0.36070 0.36193 Eigenvalues --- 0.36699 0.40458 0.41778 0.42003 0.42704 Eigenvalues --- 0.43218 0.43511 0.44094 0.45662 0.46045 Eigenvalues --- 0.46643 0.46843 0.47423 0.47641 0.47851 Eigenvalues --- 0.48214 0.49106 0.49838 0.50127 0.51896 Eigenvalues --- 0.52882 0.53608 0.54668 0.56331 0.61713 Eigenvalues --- 0.64570 0.64971 1.28650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.89594839D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46909 0.53091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63412 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 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-0.00000 3.13965 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 -0.00000 0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 0.00000 -0.00000 -0.00610 D107 -0.00713 0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.690822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700288 2.596327 2 9 0 -3.549659 -1.001995 1.765919 3 9 0 -6.991694 -0.957350 -1.399719 4 8 0 -0.814811 0.237172 -1.265042 5 7 0 -2.120103 2.019275 0.700914 6 7 0 1.556021 -1.052320 0.249755 7 7 0 -1.849518 2.725929 -0.421290 8 7 0 -3.659706 3.572209 0.623182 9 7 0 8.633978 0.988787 -1.670955 10 6 0 -1.514323 -0.222083 -0.134164 11 6 0 -0.878581 -1.580393 0.289269 12 6 0 -1.368057 0.817729 1.004611 13 6 0 -2.998792 -0.433058 -0.467716 14 6 0 -0.819061 -2.561683 -0.885886 15 6 0 0.489749 -1.407748 0.898005 16 6 0 -3.943013 -0.807270 0.486961 17 6 0 -3.470920 -0.246535 -1.766912 18 6 0 2.659370 -0.983861 1.074637 19 6 0 -5.286037 -0.989778 0.207526 20 6 0 -4.810015 -0.418966 -2.100415 21 6 0 -3.204848 2.529828 1.300441 22 6 0 2.418028 -1.299667 2.383133 23 6 0 -5.695236 -0.787691 -1.101136 24 6 0 3.954493 -0.573913 0.498164 25 6 0 -2.799895 3.644695 -0.422059 26 6 0 5.152635 -0.726721 1.207155 27 6 0 3.991144 -0.017088 -0.786145 28 6 0 6.358191 -0.324424 0.655385 29 6 0 5.191275 0.386712 -1.349538 30 6 0 6.380408 0.235381 -0.627549 31 6 0 7.626695 0.651753 -1.204674 32 1 0 -1.529845 -1.997155 1.062299 33 1 0 -0.314033 1.082032 1.108787 34 1 0 -1.736532 0.429517 1.952985 35 1 0 -0.160765 -2.178938 -1.666561 36 1 0 -1.815337 -2.714742 -1.307427 37 1 0 -0.436308 -3.526758 -0.545854 38 1 0 -1.013344 1.183840 -1.365594 39 1 0 -2.758269 0.035200 -2.532148 40 1 0 -5.982869 -1.277166 0.984388 41 1 0 -5.163858 -0.271732 -3.113460 42 1 0 -3.614372 2.120768 2.212613 43 1 0 3.102980 -1.306440 3.217972 44 1 0 -2.867316 4.390606 -1.200760 45 1 0 5.153026 -1.174151 2.194778 46 1 0 3.064963 0.097350 -1.336566 47 1 0 7.281095 -0.447545 1.210413 48 1 0 5.211022 0.819489 -2.343273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599505 4.266339 6.292766 0.000000 5 N 5.073828 3.507982 6.083203 2.957137 0.000000 6 N 2.560103 5.326279 8.705930 3.094874 4.811665 7 N 5.960371 4.644543 6.400457 2.824261 1.353484 8 N 7.159507 4.716068 5.975883 4.772975 2.188156 9 N 9.347888 12.814692 15.748735 9.487324 11.060647 10 C 3.850948 2.891569 5.669554 1.406811 2.467389 11 C 2.834394 3.106396 6.372678 2.392382 3.829940 12 C 3.663075 2.941152 6.368439 2.407167 1.449661 13 C 5.014993 2.369867 4.133616 2.419651 2.855123 14 C 3.920811 4.113498 6.398384 2.824423 5.019543 15 C 1.744963 4.151473 7.839285 3.014368 4.312152 16 C 5.234454 1.352176 3.588391 3.734437 3.370183 17 C 6.251622 3.613560 3.610532 2.746044 3.612308 18 C 2.534284 6.247419 9.963242 4.362907 5.657018 19 C 6.542921 2.333184 2.343834 4.864742 4.395562 20 C 7.400462 4.108158 2.353839 4.134007 4.585639 21 C 5.943241 3.579013 5.813044 4.189302 1.340436 22 C 1.715500 6.006900 10.147415 5.110999 5.868549 23 C 7.498079 3.587400 1.341171 4.989565 4.889583 24 C 3.981524 7.622516 11.116114 5.149079 6.608058 25 C 7.097768 5.190484 6.301256 4.032666 2.089301 26 C 4.705410 8.724557 12.423112 6.530793 7.790345 27 C 4.969009 8.021644 11.040077 4.836445 6.611010 28 C 6.079410 9.992891 13.521963 7.446838 8.796389 29 C 6.287237 9.382884 12.256989 6.008542 7.766972 30 C 6.759308 10.289121 13.447378 7.223405 8.786682 31 C 8.190311 11.682046 14.707976 8.451897 10.025041 32 H 2.775150 2.359041 6.080668 3.304544 4.075625 33 H 3.333987 3.904391 7.419087 2.568975 2.075253 34 H 3.346764 2.317681 6.385981 3.352949 2.059646 35 H 4.388149 4.965049 6.944428 2.535070 5.202781 36 H 4.787437 3.922605 5.467323 3.117153 5.151430 37 H 3.827424 4.627276 7.092534 3.850670 5.928581 38 H 5.212744 4.584445 6.350317 0.972474 2.488638 39 H 6.458873 4.491709 4.493266 2.328815 3.846622 40 H 6.949303 2.570413 2.608443 5.836264 5.086044 41 H 8.353305 5.191075 2.597684 4.752876 5.390974 42 H 5.823634 3.155213 5.824952 4.845571 2.127998 43 H 2.452358 6.816066 11.106187 6.150549 6.684053 44 H 8.043676 6.192489 6.756531 4.633349 3.130160 45 H 4.439003 8.714946 12.667346 7.041113 8.082574 46 H 4.898492 7.388314 10.112009 3.882951 5.893218 47 H 6.779919 10.859154 14.518444 8.493551 9.732795 48 H 7.108313 9.846461 12.367447 6.149174 8.028197 6 7 8 9 10 6 N 0.000000 7 N 5.130611 0.000000 8 N 6.980653 2.254749 0.000000 9 N 7.612669 10.699674 12.769957 0.000000 10 C 3.203701 2.980868 4.424126 10.335181 0.000000 11 C 2.491527 4.471244 5.864765 10.046489 1.558355 12 C 3.552059 2.430273 3.603374 10.355125 1.549003 13 C 4.652373 3.361872 4.203454 11.780950 1.536039 14 C 3.034612 5.407081 6.926123 10.128283 2.553860 15 C 1.297494 4.929503 6.487948 8.869690 2.547053 16 C 5.509599 4.206083 4.390746 12.886548 2.574252 17 C 5.475982 3.643513 4.508991 12.168147 2.548477 18 C 1.379310 6.027471 7.803352 6.864806 4.411487 19 C 6.842473 5.100152 4.861013 14.184859 3.864185 20 C 6.815486 4.634044 4.966958 13.524317 3.842719 21 C 6.049925 2.199939 1.323682 12.302918 3.533975 22 C 2.314204 6.502474 7.985703 7.765995 4.791802 23 C 7.380763 5.253310 5.111300 14.450154 4.328392 24 C 2.458302 6.739502 8.670754 5.389313 5.516482 25 C 6.441063 1.321873 1.355381 11.804535 4.085040 26 C 3.736075 7.975134 9.822381 4.831794 6.819246 27 C 2.841588 6.463017 8.567658 4.832244 5.547727 28 C 4.873931 8.822152 10.749095 3.509357 7.912670 29 C 4.224172 7.477055 9.611393 3.509702 6.841989 30 C 5.069768 8.600992 10.653762 2.595168 7.923351 31 C 6.470883 9.732138 11.800550 1.160012 9.244880 32 H 3.327989 4.960923 5.978875 10.940285 2.140712 33 H 2.964877 2.720524 4.198848 9.370302 2.164796 34 H 3.992210 3.305066 3.917077 10.999692 2.197761 35 H 2.808716 5.334820 7.110640 9.347834 2.830131 36 H 4.068724 5.512468 6.830424 11.092180 2.771372 37 H 3.274936 6.411612 7.883671 10.194414 3.500354 38 H 3.769801 1.992219 4.082006 9.654124 1.934947 39 H 5.247360 3.538584 4.824846 11.464479 2.713655 40 H 7.577935 5.923284 5.389248 15.027895 4.725702 41 H 7.554952 5.217144 5.567841 13.930183 4.711451 42 H 6.376069 3.227751 2.152911 12.899053 3.925114 43 H 3.356780 7.350610 8.733159 7.730564 5.807938 44 H 7.162077 2.101103 2.150446 12.003051 4.923933 45 H 4.091015 8.431492 10.132230 5.633757 7.126286 46 H 2.472865 5.647944 7.818978 5.649815 4.745278 47 H 5.836530 9.803136 11.670663 3.492224 8.900455 48 H 4.856594 7.561730 9.750238 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507545 2.900958 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836893 4.492094 17 C 3.567532 3.638136 1.394850 3.628839 4.912953 18 C 3.672840 4.412573 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860073 5.831909 20 C 4.745069 4.797674 2.438531 4.689779 6.168931 21 C 4.829897 2.528359 3.456520 6.032867 5.414472 22 C 3.915445 4.551718 6.182257 4.770526 2.436298 23 C 5.075606 5.073069 2.792453 5.193310 6.529555 24 C 4.941178 5.524734 7.021462 5.352909 3.586029 25 C 5.612396 3.475239 4.082857 6.531307 6.171832 26 C 6.160100 6.704160 8.326896 6.588554 4.722486 27 C 5.226343 5.711809 7.009539 5.442700 4.126749 28 C 7.354071 7.818016 9.424770 7.674229 5.972526 29 C 6.587742 6.982308 8.278094 6.710600 5.511432 30 C 7.538601 7.939885 9.404348 7.728043 6.302940 31 C 8.919309 9.263587 10.706115 9.042046 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184547 2.624785 34 H 2.746593 1.088989 2.863063 4.224715 3.073248 35 H 2.167668 4.191983 3.541147 1.090550 2.755884 36 H 2.171105 4.245460 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726264 38 H 3.224549 2.424403 2.713401 3.781111 3.754930 39 H 3.755498 3.879911 2.130492 3.635176 4.939400 40 H 5.160320 5.068085 3.424301 5.640286 6.474512 41 H 5.626256 5.705570 3.422498 5.392886 7.024646 42 H 4.988226 2.864107 3.753016 6.272145 5.569778 43 H 4.950271 5.422291 7.181833 5.813750 3.495925 44 H 6.467463 4.458350 4.880817 7.254572 7.021083 45 H 6.338477 6.921605 8.607569 6.861601 4.845858 46 H 4.583633 5.064752 6.148606 4.728552 3.726976 47 H 8.289280 8.743632 10.415969 8.629981 6.866000 48 H 7.054997 7.381911 8.513968 7.065281 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630837 6.796949 0.000000 19 C 1.383873 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513240 4.145798 6.840033 4.232427 4.778888 22 C 6.655882 7.280912 1.367531 8.011362 8.551167 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900960 7.770103 1.475710 9.254447 9.142933 25 C 4.685406 4.171400 7.312127 5.296756 4.834336 26 C 9.124471 9.134624 2.509990 10.489724 10.501863 27 C 8.074406 7.529738 2.484105 9.380809 8.907817 28 C 10.313889 10.123488 3.780464 11.671817 11.503573 29 C 9.393271 8.695334 3.763726 10.681444 10.061747 30 C 10.435625 9.928699 4.269673 11.760285 11.305887 31 C 11.783400 11.148099 5.704806 13.093035 12.514813 32 H 2.751403 3.851867 4.310040 3.981761 4.822132 33 H 4.138312 4.472211 3.620801 5.461272 5.724144 34 H 2.923598 4.159662 4.700328 4.202381 5.157158 35 H 4.563390 3.834238 4.110418 5.585222 4.990116 36 H 3.374208 3.007346 5.356601 4.161291 3.855842 37 H 4.556238 4.632464 4.321520 5.524828 5.586085 38 H 3.997428 2.871708 4.913500 5.045317 4.186127 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083117 42 H 3.414570 4.632637 7.091794 4.060829 5.146069 43 H 7.573217 8.317971 2.212405 8.918445 9.575403 44 H 5.569868 4.710407 8.037822 6.064817 5.264545 45 H 9.262244 9.535613 2.740301 10.628132 10.875715 46 H 7.297623 6.559056 2.673466 8.561849 7.928765 47 H 11.253149 11.158436 4.654719 12.618739 12.536241 48 H 9.718689 8.766112 4.630886 10.953003 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793281 8.844621 0.000000 24 C 7.844298 2.537824 9.783697 0.000000 25 C 2.091393 7.716382 5.337621 8.016559 0.000000 26 C 8.970024 3.031380 11.090907 1.400558 9.219888 27 C 7.913464 3.763512 9.722089 1.400302 7.723951 28 C 10.000728 4.411473 12.189548 2.421720 10.039189 29 C 9.061469 4.946474 10.952491 2.422072 8.679486 30 C 10.042846 5.207786 12.128155 2.794146 9.795081 31 C 11.274976 6.618958 13.399872 4.229301 10.875843 32 H 4.832797 4.220995 4.847034 5.694017 5.970496 33 H 3.238774 3.841954 6.110399 4.619017 3.884616 34 H 2.644442 4.520562 5.145930 5.959122 4.136297 35 H 6.343659 4.880913 5.734601 4.919094 6.513716 36 H 6.019736 5.791723 4.337015 6.413598 6.495819 37 H 6.910561 4.656837 5.955431 5.393366 7.551928 38 H 3.704338 5.656419 5.086942 5.589516 3.183996 39 H 4.594708 7.261950 3.369083 7.390195 4.181228 40 H 4.723398 8.516577 2.161418 9.974073 6.027780 41 H 5.582918 9.420944 2.144300 9.812209 5.307576 42 H 1.080323 6.936736 4.875456 8.215129 3.150750 43 H 7.627750 1.079889 9.814908 2.942623 8.521004 44 H 3.135670 8.553266 5.901001 8.606385 1.080418 45 H 9.185497 2.744348 11.344479 2.162237 9.660128 46 H 7.223661 4.025710 8.807940 2.146646 6.914950 47 H 10.900819 5.074524 13.184996 3.404343 11.001716 48 H 9.328922 5.884773 11.093800 3.405026 8.709055 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803714 6.149694 8.073706 7.528164 8.391181 33 H 5.758968 4.830463 6.833905 6.069205 6.967583 34 H 7.025224 6.364634 8.232663 7.674830 8.519482 35 H 6.212841 4.763095 7.164317 5.943686 7.049498 36 H 7.669939 6.423728 8.739153 7.662467 8.737030 37 H 6.492266 5.654896 7.606782 6.901510 7.786397 38 H 6.948998 5.179082 7.790940 6.255635 7.490785 39 H 8.783240 6.971789 9.664344 8.044712 9.337183 40 H 11.151325 10.208013 12.382154 11.535910 12.559330 41 H 11.193960 9.449619 12.122894 10.524911 11.819771 42 H 9.272515 8.450257 10.385371 9.655842 10.560153 43 H 2.929257 4.299328 4.257653 5.299990 5.282687 44 H 9.813496 8.163219 10.525529 8.999678 10.154549 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282053 3.310854 0.000000 34 H 9.883837 2.593218 1.778188 0.000000 35 H 8.298836 3.058448 4.284853 4.731616 0.000000 36 H 10.024760 2.492396 4.744206 4.530216 1.775858 37 H 9.105274 2.474200 4.898340 4.856634 1.774408 38 H 8.657903 4.034869 2.573317 3.479220 3.482204 39 H 10.487603 4.308079 4.508499 4.616910 3.521175 40 H 13.918799 4.511527 6.141417 4.677855 6.460466 41 H 12.965127 5.798284 6.571213 6.156880 5.546340 42 H 11.840500 4.756655 3.631755 2.540476 6.742615 43 H 6.622561 5.156267 4.672199 5.294773 5.939019 44 H 11.140167 6.907514 4.774926 5.187968 7.120484 45 H 4.583584 6.827929 6.013192 7.077869 6.644992 46 H 4.597191 5.590507 4.285669 5.829737 3.961780 47 H 2.675919 8.947396 7.748283 9.090558 8.164311 48 H 2.675821 8.060441 6.520113 8.177923 6.189071 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154559 4.693017 2.392694 0.000000 40 H 4.968638 6.177917 6.022885 4.948371 0.000000 41 H 4.521354 6.287887 4.732915 2.493789 4.298142 42 H 6.245748 7.042995 4.521808 5.253120 4.320217 43 H 6.830256 5.623412 6.644900 8.319743 9.356411 44 H 7.183592 8.308029 3.707793 4.555661 6.826798 45 H 7.949651 6.654809 7.500700 9.294889 11.201957 46 H 5.632586 5.100811 4.220650 5.945024 9.441365 47 H 9.706944 8.492604 8.837134 10.725141 13.291806 48 H 7.933063 7.349348 6.311208 8.010018 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040862 0.000000 43 H 10.464142 7.607846 0.000000 44 H 5.538043 4.166697 9.360874 0.000000 45 H 11.637433 9.366113 2.295020 10.335477 0.000000 46 H 8.426568 7.829712 4.766119 7.324099 4.295010 47 H 13.175873 11.238853 4.714301 11.498335 2.454711 48 H 10.460501 10.016836 6.315922 8.906052 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556457297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135312481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3339 2794. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000640 -0.000003769 -0.000002432 2 9 0.000000464 -0.000002313 -0.000000194 3 9 -0.000000376 0.000002060 0.000000499 4 8 -0.000000381 0.000001745 0.000000665 5 7 0.000000205 -0.000000869 0.000003556 6 7 -0.000000141 -0.000000689 -0.000001542 7 7 -0.000000076 0.000000826 0.000004682 8 7 0.000000631 -0.000000629 0.000005996 9 7 -0.000000613 0.000001882 -0.000000510 10 6 -0.000000078 0.000000137 0.000000219 11 6 -0.000000026 -0.000000347 -0.000001972 12 6 0.000000315 -0.000001498 0.000001515 13 6 0.000000022 0.000000715 0.000000177 14 6 -0.000000274 0.000001189 -0.000003048 15 6 0.000000285 -0.000000977 -0.000001915 16 6 0.000000165 -0.000000510 -0.000000228 17 6 -0.000000297 0.000002479 0.000000708 18 6 0.000000403 -0.000001527 -0.000001723 19 6 -0.000000120 -0.000000174 -0.000000044 20 6 -0.000000566 0.000002865 0.000000725 21 6 0.000000274 -0.000001839 0.000004025 22 6 0.000000467 -0.000003170 -0.000002217 23 6 -0.000000210 0.000001603 0.000000485 24 6 0.000000172 -0.000000918 -0.000001605 25 6 -0.000000225 0.000000458 0.000005108 26 6 0.000000199 -0.000001765 -0.000002225 27 6 -0.000000172 0.000000942 -0.000000779 28 6 -0.000000006 -0.000001089 -0.000001958 29 6 -0.000000270 0.000001571 -0.000000531 30 6 -0.000000241 0.000000606 -0.000001011 31 6 0.000000191 0.000001496 -0.000001004 32 1 0.000000191 -0.000001467 -0.000002090 33 1 0.000000359 -0.000001592 0.000001592 34 1 0.000000453 -0.000002505 0.000001100 35 1 -0.000000472 0.000002208 -0.000002748 36 1 -0.000000396 0.000001727 -0.000003145 37 1 -0.000000187 0.000000676 -0.000004568 38 1 -0.000000399 0.000001769 0.000001883 39 1 -0.000000563 0.000003506 0.000000817 40 1 0.000000244 -0.000001167 -0.000000163 41 1 -0.000000699 0.000004307 0.000000991 42 1 0.000000618 -0.000002886 0.000003842 43 1 0.000000758 -0.000004422 -0.000002376 44 1 -0.000000201 0.000001747 0.000006746 45 1 0.000000482 -0.000003153 -0.000002568 46 1 -0.000000342 0.000001655 -0.000000519 47 1 0.000000299 -0.000001853 -0.000002183 48 1 -0.000000505 0.000002956 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000074 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -3.37D-11 DEPred=-4.69D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 1.12D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00178 0.00321 0.00349 0.00545 0.00577 Eigenvalues --- 0.00763 0.00927 0.01199 0.01347 0.01482 Eigenvalues --- 0.01664 0.01826 0.01870 0.02082 0.02101 Eigenvalues --- 0.02152 0.02161 0.02163 0.02191 0.02197 Eigenvalues --- 0.02208 0.02214 0.02217 0.02223 0.02247 Eigenvalues --- 0.02255 0.02276 0.02283 0.02289 0.02316 Eigenvalues --- 0.02468 0.02499 0.02511 0.02721 0.03874 Eigenvalues --- 0.04926 0.05114 0.05307 0.05569 0.05610 Eigenvalues --- 0.05696 0.05979 0.06366 0.06525 0.06935 Eigenvalues --- 0.07606 0.08333 0.08460 0.09322 0.12671 Eigenvalues --- 0.14648 0.15153 0.15594 0.15929 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16023 Eigenvalues --- 0.16025 0.16092 0.16172 0.16395 0.17187 Eigenvalues --- 0.17512 0.19246 0.19954 0.21936 0.22247 Eigenvalues --- 0.22726 0.22947 0.23258 0.23851 0.24047 Eigenvalues --- 0.24117 0.24687 0.24759 0.24943 0.25021 Eigenvalues --- 0.25192 0.25432 0.25853 0.26432 0.27476 Eigenvalues --- 0.27891 0.28883 0.29338 0.30395 0.31738 Eigenvalues --- 0.32416 0.32786 0.33957 0.34507 0.34529 Eigenvalues --- 0.34545 0.34646 0.34698 0.34921 0.35086 Eigenvalues --- 0.35446 0.35496 0.35498 0.35599 0.35673 Eigenvalues --- 0.35719 0.35769 0.35988 0.36068 0.36179 Eigenvalues --- 0.36546 0.40586 0.41618 0.41994 0.42732 Eigenvalues --- 0.43151 0.43592 0.44260 0.45626 0.46235 Eigenvalues --- 0.46549 0.46828 0.47432 0.47653 0.47876 Eigenvalues --- 0.48114 0.49054 0.49621 0.49849 0.51975 Eigenvalues --- 0.52893 0.53581 0.54661 0.56355 0.61415 Eigenvalues --- 0.64832 0.65571 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.63075472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77154 0.22846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 -0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 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1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 -0.00000 0.00000 0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 0.00000 -0.00000 0.00000 -0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 0.00000 2.25134 A60 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 -0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 -0.00000 0.00000 0.00000 2.10756 A73 2.07781 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.138078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700291 2.596324 2 9 0 -3.549658 -1.001994 1.765919 3 9 0 -6.991695 -0.957346 -1.399718 4 8 0 -0.814814 0.237175 -1.265044 5 7 0 -2.120103 2.019275 0.700918 6 7 0 1.556022 -1.052324 0.249753 7 7 0 -1.849521 2.725932 -0.421284 8 7 0 -3.659710 3.572206 0.623191 9 7 0 8.633981 0.988783 -1.670954 10 6 0 -1.514323 -0.222082 -0.134165 11 6 0 -0.878580 -1.580393 0.289264 12 6 0 -1.368055 0.817729 1.004611 13 6 0 -2.998792 -0.433056 -0.467716 14 6 0 -0.819059 -2.561680 -0.885893 15 6 0 0.489750 -1.407749 0.898002 16 6 0 -3.943012 -0.807269 0.486961 17 6 0 -3.470921 -0.246531 -1.766912 18 6 0 2.659370 -0.983862 1.074635 19 6 0 -5.286036 -0.989776 0.207527 20 6 0 -4.810016 -0.418962 -2.100414 21 6 0 -3.204849 2.529824 1.300447 22 6 0 2.418027 -1.299664 2.383132 23 6 0 -5.695237 -0.787688 -1.101136 24 6 0 3.954494 -0.573915 0.498163 25 6 0 -2.799903 3.644694 -0.422053 26 6 0 5.152633 -0.726707 1.207162 27 6 0 3.991148 -0.017106 -0.786153 28 6 0 6.358190 -0.324410 0.655392 29 6 0 5.191280 0.386693 -1.349545 30 6 0 6.380410 0.235378 -0.627549 31 6 0 7.626698 0.651749 -1.204673 32 1 0 -1.529844 -1.997157 1.062294 33 1 0 -0.314031 1.082031 1.108785 34 1 0 -1.736529 0.429515 1.952986 35 1 0 -0.160764 -2.178932 -1.666567 36 1 0 -1.815334 -2.714741 -1.307434 37 1 0 -0.436303 -3.526755 -0.545863 38 1 0 -1.013352 1.183842 -1.365597 39 1 0 -2.758270 0.035204 -2.532148 40 1 0 -5.982869 -1.277164 0.984388 41 1 0 -5.163858 -0.271728 -3.113458 42 1 0 -3.614371 2.120762 2.212619 43 1 0 3.102977 -1.306435 3.217973 44 1 0 -2.867327 4.390606 -1.200752 45 1 0 5.153022 -1.174123 2.194791 46 1 0 3.064969 0.097320 -1.336579 47 1 0 7.281091 -0.447519 1.210427 48 1 0 5.211030 0.819457 -2.343286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599507 4.266339 6.292764 0.000000 5 N 5.073827 3.507979 6.083202 2.957138 0.000000 6 N 2.560102 5.326280 8.705931 3.094880 4.811670 7 N 5.960372 4.644541 6.400455 2.824263 1.353484 8 N 7.159506 4.716062 5.975879 4.772976 2.188156 9 N 9.347888 12.814692 15.748738 9.487329 11.060651 10 C 3.850948 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372678 2.392383 3.829941 12 C 3.663074 2.941151 6.368438 2.407167 1.449661 13 C 5.014991 2.369867 4.133616 2.419649 2.855123 14 C 3.920812 4.113502 6.398386 2.824423 5.019545 15 C 1.744963 4.151473 7.839285 3.014370 4.312153 16 C 5.234453 1.352176 3.588390 3.734435 3.370181 17 C 6.251621 3.613560 3.610532 2.746042 3.612308 18 C 2.534284 6.247418 9.963242 4.362911 5.657019 19 C 6.542919 2.333184 2.343834 4.864741 4.395561 20 C 7.400461 4.108158 2.353839 4.134005 4.585640 21 C 5.943240 3.579007 5.813041 4.189302 1.340436 22 C 1.715500 6.006897 10.147414 5.111001 5.868545 23 C 7.498077 3.587400 1.341171 4.989562 4.889582 24 C 3.981524 7.622515 11.116115 5.149084 6.608061 25 C 7.097768 5.190478 6.301247 4.032666 2.089301 26 C 4.705409 8.724554 12.423112 6.530796 7.790339 27 C 4.969009 8.021647 11.040080 4.836452 6.611022 28 C 6.079410 9.992889 13.521964 7.446841 8.796384 29 C 6.287238 9.382887 12.256992 6.008549 7.766984 30 C 6.759309 10.289121 13.447380 7.223410 8.786685 31 C 8.190312 11.682046 14.707979 8.451902 10.025045 32 H 2.775150 2.359043 6.080668 3.304544 4.075626 33 H 3.333987 3.904391 7.419086 2.568975 2.075253 34 H 3.346762 2.317681 6.385983 3.352950 2.059646 35 H 4.388150 4.965052 6.944429 2.535069 5.202781 36 H 4.787437 3.922611 5.467327 3.117153 5.151433 37 H 3.827424 4.627281 7.092538 3.850670 5.928583 38 H 5.212748 4.584443 6.350310 0.972474 2.488640 39 H 6.458873 4.491709 4.493266 2.328812 3.846623 40 H 6.949301 2.570414 2.608443 5.836262 5.086042 41 H 8.353303 5.191075 2.597685 4.752873 5.390974 42 H 5.823631 3.155207 5.824950 4.845571 2.127998 43 H 2.452358 6.816061 11.106185 6.150550 6.684046 44 H 8.043677 6.192483 6.756522 4.633350 3.130160 45 H 4.439002 8.714941 12.667346 7.041115 8.082562 46 H 4.898493 7.388320 10.112012 3.882962 5.893240 47 H 6.779918 10.859150 14.518444 8.493553 9.732786 48 H 7.108314 9.846466 12.367451 6.149183 8.028215 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612669 10.699681 12.769965 0.000000 10 C 3.203704 2.980870 4.424126 10.335182 0.000000 11 C 2.491527 4.471247 5.864765 10.046489 1.558355 12 C 3.552061 2.430273 3.603374 10.355126 1.549004 13 C 4.652374 3.361873 4.203453 11.780952 1.536038 14 C 3.034610 5.407084 6.926124 10.128281 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509601 4.206082 4.390742 12.886549 2.574251 17 C 5.475983 3.643514 4.508990 12.168149 2.548476 18 C 1.379310 6.027474 7.803353 6.864806 4.411488 19 C 6.842475 5.100150 4.861007 14.184860 3.864185 20 C 6.815488 4.634045 4.966956 13.524320 3.842718 21 C 6.049929 2.199939 1.323682 12.302924 3.533974 22 C 2.314203 6.502472 7.985699 7.765996 4.791800 23 C 7.380764 5.253309 5.111296 14.450156 4.328392 24 C 2.458302 6.739507 8.670758 5.389313 5.516483 25 C 6.441070 1.321873 1.355381 11.804546 4.085039 26 C 3.736076 7.975131 9.822375 4.831795 6.819246 27 C 2.841587 6.463033 8.567674 4.832244 5.547731 28 C 4.873932 8.822150 10.749091 3.509357 7.912669 29 C 4.224171 7.477071 9.611410 3.509702 6.841994 30 C 5.069769 8.600998 10.653768 2.595168 7.923352 31 C 6.470883 9.732145 11.800557 1.160012 9.244882 32 H 3.327988 4.960925 5.978875 10.940285 2.140712 33 H 2.964879 2.720524 4.198849 9.370302 2.164795 34 H 3.992210 3.305066 3.917076 10.999691 2.197761 35 H 2.808715 5.334821 7.110640 9.347833 2.830130 36 H 4.068723 5.512472 6.830427 11.092179 2.771374 37 H 3.274931 6.411615 7.883672 10.194409 3.500355 38 H 3.769811 1.992222 4.082006 9.654135 1.934946 39 H 5.247362 3.538586 4.824846 11.464482 2.713655 40 H 7.577936 5.923281 5.389241 15.027896 4.725702 41 H 7.554953 5.217145 5.567840 13.930186 4.711450 42 H 6.376071 3.227751 2.152911 12.899055 3.925113 43 H 3.356780 7.350606 8.733153 7.730565 5.807936 44 H 7.162085 2.101103 2.150446 12.003065 4.923933 45 H 4.091017 8.431482 10.132217 5.633758 7.126284 46 H 2.472863 5.647971 7.819004 5.649815 4.745285 47 H 5.836532 9.803130 11.670654 3.492224 8.900453 48 H 4.856593 7.561753 9.750263 3.492463 7.155095 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492094 17 C 3.567531 3.638136 1.394850 3.628840 4.912952 18 C 3.672840 4.412572 5.890419 4.293326 2.217687 19 C 4.447604 4.387823 2.448954 4.860076 5.831909 20 C 4.745068 4.797674 2.438531 4.689780 6.168931 21 C 4.829897 2.528359 3.456518 6.032867 5.414471 22 C 3.915445 4.551713 6.182255 4.770527 2.436298 23 C 5.075606 5.073069 2.792453 5.193312 6.529554 24 C 4.941178 5.524734 7.021463 5.352908 3.586029 25 C 5.612396 3.475239 4.082853 6.531306 6.171833 26 C 6.160101 6.704154 8.326895 6.588558 4.722486 27 C 5.226341 5.711816 7.009542 5.442692 4.126749 28 C 7.354072 7.818011 9.424770 7.674231 5.972526 29 C 6.587741 6.982315 8.278098 6.710593 5.511432 30 C 7.538601 7.939886 9.404349 7.728041 6.302940 31 C 8.919309 9.263589 10.706118 9.042044 7.720026 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624785 34 H 2.746593 1.088989 2.863064 4.224716 3.073246 35 H 2.167668 4.191982 3.541148 1.090550 2.755885 36 H 2.171105 4.245462 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726263 38 H 3.224550 2.424405 2.713397 3.781111 3.754934 39 H 3.755497 3.879910 2.130492 3.635176 4.939400 40 H 5.160321 5.068085 3.424301 5.640290 6.474512 41 H 5.626254 5.705570 3.422498 5.392886 7.024645 42 H 4.988225 2.864107 3.753015 6.272145 5.569776 43 H 4.950271 5.422285 7.181830 5.813752 3.495925 44 H 6.467464 4.458350 4.880813 7.254572 7.021085 45 H 6.338479 6.921594 8.607567 6.861609 4.845860 46 H 4.583630 5.064767 6.148611 4.728538 3.726974 47 H 8.289281 8.743624 10.415967 8.629986 6.866001 48 H 7.054995 7.381922 8.513972 7.065271 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796949 0.000000 19 C 1.383873 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513236 4.145797 6.840033 4.232422 4.778886 22 C 6.655880 7.280911 1.367531 8.011359 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770104 1.475710 9.254448 9.142934 25 C 4.685400 4.171396 7.312131 5.296748 4.834330 26 C 9.124469 9.134624 2.509990 10.489723 10.501863 27 C 8.074409 7.529741 2.484105 9.380812 8.907820 28 C 10.313888 10.123489 3.780464 11.671816 11.503574 29 C 9.393274 8.695338 3.763727 10.681447 10.061750 30 C 10.435626 9.928701 4.269674 11.760286 11.305889 31 C 11.783402 11.148101 5.704806 13.093037 12.514816 32 H 2.751404 3.851866 4.310040 3.981761 4.822131 33 H 4.138312 4.472210 3.620801 5.461272 5.724144 34 H 2.923599 4.159662 4.700326 4.202382 5.157159 35 H 4.563391 3.834237 4.110419 5.585224 4.990116 36 H 3.374213 3.007348 5.356601 4.161295 3.855844 37 H 4.556242 4.632465 4.321518 5.524832 5.586087 38 H 3.997424 2.871701 4.913508 5.045311 4.186119 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902257 3.399921 1.083116 42 H 3.414566 4.632637 7.091792 4.060826 5.146069 43 H 7.573213 8.317969 2.212405 8.918442 9.575401 44 H 5.569863 4.710404 8.037827 6.064809 5.264540 45 H 9.262241 9.535613 2.740301 10.628130 10.875716 46 H 7.297628 6.559060 2.673466 8.561853 7.928769 47 H 11.253147 11.158436 4.654719 12.618738 12.536242 48 H 9.718694 8.766117 4.630887 10.953007 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793278 8.844619 0.000000 24 C 7.844300 2.537824 9.783698 0.000000 25 C 2.091393 7.716380 5.337613 8.016565 0.000000 26 C 8.970017 3.031379 11.090907 1.400558 9.219886 27 C 7.913478 3.763513 9.722091 1.400302 7.723970 28 C 10.000723 4.411472 12.189549 2.421720 10.039189 29 C 9.061482 4.946475 10.952494 2.422072 8.679505 30 C 10.042851 5.207786 12.128157 2.794146 9.795091 31 C 11.274981 6.618959 13.399875 4.229301 10.875854 32 H 4.832796 4.220995 4.847034 5.694017 5.970496 33 H 3.238775 3.841950 6.110399 4.619017 3.884618 34 H 2.644441 4.520555 5.145931 5.959120 4.136296 35 H 6.343658 4.880916 5.734602 4.919094 6.513715 36 H 6.019738 5.791724 4.337019 6.413597 6.495820 37 H 6.910561 4.656839 5.955435 5.393362 7.551927 38 H 3.704338 5.656424 5.086936 5.589525 3.183996 39 H 4.594708 7.261949 3.369083 7.390197 4.181226 40 H 4.723393 8.516574 2.161418 9.974074 6.027772 41 H 5.582917 9.420942 2.144300 9.812210 5.307571 42 H 1.080323 6.936729 4.875454 8.215129 3.150750 43 H 7.627743 1.079889 9.814905 2.942623 8.521001 44 H 3.135670 8.553266 5.900993 8.606393 1.080418 45 H 9.185483 2.744346 11.344478 2.162237 9.660118 46 H 7.223683 4.025711 8.807944 2.146646 6.914979 47 H 10.900808 5.074523 13.184996 3.404342 11.001710 48 H 9.328942 5.884774 11.093804 3.405026 8.709083 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391180 33 H 5.758961 4.830472 6.833899 6.069212 6.967584 34 H 7.025216 6.364639 8.232656 7.674834 8.519480 35 H 6.212846 4.763087 7.164322 5.943679 7.049497 36 H 7.669943 6.423722 8.739157 7.662461 8.737029 37 H 6.492270 5.654883 7.606783 6.901498 7.786391 38 H 6.949003 5.179097 7.790946 6.255650 7.490795 39 H 8.783242 6.971792 9.664346 8.044716 9.337186 40 H 11.151324 10.208015 12.382153 11.535912 12.559331 41 H 11.193961 9.449621 12.122896 10.524914 11.819773 42 H 9.272506 8.450268 10.385364 9.655853 10.560155 43 H 2.929255 4.299330 4.257652 5.299991 5.282688 44 H 9.813495 8.163240 10.525531 8.999700 10.154561 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282054 3.310856 0.000000 34 H 9.883836 2.593220 1.778188 0.000000 35 H 8.298836 3.058448 4.284851 4.731616 0.000000 36 H 10.024759 2.492396 4.744207 4.530219 1.775857 37 H 9.105268 2.474201 4.898339 4.856635 1.774408 38 H 8.657914 4.034870 2.573321 3.479222 3.482202 39 H 10.487606 4.308078 4.508497 4.616910 3.521174 40 H 13.918800 4.511528 6.141417 4.677856 6.460468 41 H 12.965130 5.798282 6.571212 6.156881 5.546339 42 H 11.840503 4.756654 3.631756 2.540475 6.742614 43 H 6.622562 5.156266 4.672193 5.294765 5.939022 44 H 11.140180 6.907514 4.774928 5.187967 7.120484 45 H 4.583584 6.827931 6.013179 7.077856 6.645002 46 H 4.597191 5.590504 4.285686 5.829749 3.961763 47 H 2.675919 8.947397 7.748273 9.090548 8.164318 48 H 2.675821 8.060439 6.520125 8.177932 6.189059 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154560 4.693018 2.392687 0.000000 40 H 4.968644 6.177923 6.022880 4.948371 0.000000 41 H 4.521355 6.287888 4.732907 2.493789 4.298142 42 H 6.245749 7.042996 4.521808 5.253120 4.320212 43 H 6.830257 5.623414 6.644904 8.319742 9.356407 44 H 7.183593 8.308030 3.707794 4.555659 6.826789 45 H 7.949659 6.654819 7.500702 9.294890 11.201954 46 H 5.632574 5.100790 4.220671 5.945028 9.441370 47 H 9.706950 8.492610 8.837139 10.725142 13.291804 48 H 7.933053 7.349330 6.311226 8.010023 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464139 7.607836 0.000000 44 H 5.538037 4.166697 9.360872 0.000000 45 H 11.637434 9.366097 2.295015 10.335469 0.000000 46 H 8.426571 7.829732 4.766122 7.324130 4.295011 47 H 13.175874 11.238841 4.714299 11.498331 2.454711 48 H 10.460504 10.016853 6.315924 8.906083 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555753112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134608252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000462 -0.000003171 -0.000002258 2 9 0.000000418 -0.000002328 -0.000000323 3 9 -0.000000414 0.000002039 0.000000470 4 8 -0.000000112 0.000001789 0.000000698 5 7 0.000000426 -0.000000756 0.000003437 6 7 -0.000000043 -0.000000180 -0.000001553 7 7 -0.000000541 0.000000218 0.000003949 8 7 0.000000031 -0.000001125 0.000005459 9 7 -0.000000527 0.000001893 -0.000000537 10 6 -0.000000188 0.000000173 0.000000233 11 6 0.000000022 -0.000000392 -0.000001912 12 6 0.000000324 -0.000001417 0.000001546 13 6 -0.000000125 0.000000661 0.000000349 14 6 -0.000000318 0.000001229 -0.000003086 15 6 0.000000323 -0.000001620 -0.000001968 16 6 0.000000185 -0.000000527 -0.000000102 17 6 -0.000000455 0.000002432 0.000000534 18 6 0.000000394 -0.000001410 -0.000001719 19 6 -0.000000124 -0.000000176 -0.000000074 20 6 -0.000000532 0.000002921 0.000000707 21 6 0.000000471 -0.000001728 0.000004430 22 6 0.000000576 -0.000003616 -0.000002388 23 6 -0.000000147 0.000001624 0.000000540 24 6 0.000000053 -0.000000802 -0.000001636 25 6 0.000000619 0.000001160 0.000005925 26 6 0.000000177 -0.000001792 -0.000002190 27 6 -0.000000172 0.000000880 -0.000000738 28 6 0.000000101 -0.000001168 -0.000001832 29 6 -0.000000427 0.000001645 -0.000000585 30 6 -0.000000250 0.000000554 -0.000000962 31 6 0.000000156 0.000001522 -0.000001018 32 1 0.000000182 -0.000001424 -0.000002148 33 1 0.000000313 -0.000001504 0.000001607 34 1 0.000000483 -0.000002608 0.000001134 35 1 -0.000000455 0.000002207 -0.000002770 36 1 -0.000000408 0.000001766 -0.000003121 37 1 -0.000000209 0.000000708 -0.000004527 38 1 -0.000000283 0.000001826 0.000001969 39 1 -0.000000629 0.000003433 0.000000816 40 1 0.000000241 -0.000001173 -0.000000151 41 1 -0.000000722 0.000004301 0.000000995 42 1 0.000000569 -0.000002898 0.000003884 43 1 0.000000740 -0.000004483 -0.000002392 44 1 -0.000000212 0.000001680 0.000006702 45 1 0.000000524 -0.000003198 -0.000002671 46 1 -0.000000300 0.000001725 -0.000000477 47 1 0.000000319 -0.000001918 -0.000002224 48 1 -0.000000512 0.000003027 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001856 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 0.000000098 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 18 22 DE= -5.64D-11 DEPred=-1.14D-11 R= 4.95D+00 Trust test= 4.95D+00 RLast= 3.53D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00127 0.00324 0.00381 0.00527 0.00565 Eigenvalues --- 0.00764 0.00940 0.01140 0.01343 0.01490 Eigenvalues --- 0.01657 0.01825 0.01891 0.02085 0.02101 Eigenvalues --- 0.02151 0.02160 0.02161 0.02193 0.02198 Eigenvalues --- 0.02208 0.02213 0.02216 0.02224 0.02247 Eigenvalues --- 0.02256 0.02275 0.02287 0.02305 0.02461 Eigenvalues --- 0.02473 0.02508 0.02659 0.02858 0.03883 Eigenvalues --- 0.04921 0.05080 0.05322 0.05546 0.05610 Eigenvalues --- 0.05697 0.06004 0.06381 0.06536 0.06908 Eigenvalues --- 0.07604 0.08392 0.08448 0.09323 0.12656 Eigenvalues --- 0.14714 0.15133 0.15505 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16019 Eigenvalues --- 0.16027 0.16088 0.16189 0.16342 0.17224 Eigenvalues --- 0.17467 0.19286 0.20119 0.21939 0.22263 Eigenvalues --- 0.22754 0.22986 0.23226 0.23770 0.24068 Eigenvalues --- 0.24161 0.24713 0.24734 0.24986 0.25025 Eigenvalues --- 0.25176 0.25402 0.25875 0.26437 0.27498 Eigenvalues --- 0.27945 0.28841 0.29377 0.30694 0.31775 Eigenvalues --- 0.32466 0.32897 0.33672 0.34511 0.34531 Eigenvalues --- 0.34606 0.34643 0.34705 0.34928 0.35084 Eigenvalues --- 0.35483 0.35494 0.35519 0.35594 0.35660 Eigenvalues --- 0.35737 0.35754 0.35993 0.36080 0.36180 Eigenvalues --- 0.36401 0.40624 0.41812 0.42095 0.42764 Eigenvalues --- 0.43191 0.43572 0.44256 0.45587 0.46225 Eigenvalues --- 0.46500 0.46850 0.47512 0.47630 0.47888 Eigenvalues --- 0.48097 0.48936 0.49564 0.49965 0.51969 Eigenvalues --- 0.52816 0.53601 0.54668 0.56386 0.61307 Eigenvalues --- 0.64823 0.65307 1.29171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.24810143D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20222 0.79778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 -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 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.802658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700294 2.596325 2 9 0 -3.549657 -1.001992 1.765921 3 9 0 -6.991696 -0.957347 -1.399714 4 8 0 -0.814814 0.237171 -1.265046 5 7 0 -2.120101 2.019276 0.700913 6 7 0 1.556021 -1.052323 0.249754 7 7 0 -1.849518 2.725931 -0.421291 8 7 0 -3.659706 3.572208 0.623182 9 7 0 8.633979 0.988791 -1.670951 10 6 0 -1.514323 -0.222083 -0.134165 11 6 0 -0.878581 -1.580394 0.289266 12 6 0 -1.368054 0.817730 1.004608 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819060 -2.561682 -0.885889 15 6 0 0.489749 -1.407749 0.898003 16 6 0 -3.943012 -0.807268 0.486963 17 6 0 -3.470921 -0.246534 -1.766911 18 6 0 2.659370 -0.983863 1.074636 19 6 0 -5.286036 -0.989775 0.207530 20 6 0 -4.810017 -0.418965 -2.100412 21 6 0 -3.204847 2.529827 1.300440 22 6 0 2.418028 -1.299669 2.383132 23 6 0 -5.695237 -0.787689 -1.101133 24 6 0 3.954493 -0.573914 0.498164 25 6 0 -2.799897 3.644694 -0.422061 26 6 0 5.152634 -0.726719 1.207157 27 6 0 3.991145 -0.017092 -0.786146 28 6 0 6.358190 -0.324420 0.655388 29 6 0 5.191277 0.386710 -1.349537 30 6 0 6.380409 0.235382 -0.627547 31 6 0 7.626696 0.651755 -1.204671 32 1 0 -1.529845 -1.997157 1.062297 33 1 0 -0.314030 1.082032 1.108782 34 1 0 -1.736528 0.429518 1.952984 35 1 0 -0.160767 -2.178935 -1.666564 36 1 0 -1.815336 -2.714744 -1.307429 37 1 0 -0.436304 -3.526757 -0.545859 38 1 0 -1.013350 1.183838 -1.365599 39 1 0 -2.758271 0.035200 -2.532148 40 1 0 -5.982868 -1.277162 0.984392 41 1 0 -5.163860 -0.271732 -3.113457 42 1 0 -3.614370 2.120766 2.212613 43 1 0 3.102979 -1.306443 3.217972 44 1 0 -2.867320 4.390605 -1.200761 45 1 0 5.153025 -1.174146 2.194782 46 1 0 3.064964 0.097344 -1.336568 47 1 0 7.281093 -0.447539 1.210418 48 1 0 5.211024 0.819484 -2.343274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599509 4.266339 6.292764 0.000000 5 N 5.073831 3.507980 6.083203 2.957138 0.000000 6 N 2.560102 5.326278 8.705931 3.094879 4.811667 7 N 5.960376 4.644542 6.400457 2.824263 1.353484 8 N 7.159510 4.716064 5.975879 4.772974 2.188156 9 N 9.347888 12.814690 15.748737 9.487327 11.060645 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106397 6.372677 2.392383 3.829941 12 C 3.663078 2.941151 6.368438 2.407167 1.449661 13 C 5.014992 2.369867 4.133616 2.419649 2.855123 14 C 3.920810 4.113501 6.398385 2.824422 5.019544 15 C 1.744963 4.151472 7.839285 3.014370 4.312153 16 C 5.234453 1.352176 3.588391 3.734435 3.370182 17 C 6.251622 3.613560 3.610532 2.746042 3.612308 18 C 2.534283 6.247417 9.963242 4.362911 5.657018 19 C 6.542919 2.333184 2.343834 4.864741 4.395561 20 C 7.400461 4.108158 2.353839 4.134005 4.585640 21 C 5.943244 3.579009 5.813040 4.189301 1.340436 22 C 1.715500 6.006898 10.147414 5.111003 5.868549 23 C 7.498077 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622514 11.116115 5.149083 6.608058 25 C 7.097772 5.190481 6.301251 4.032666 2.089301 26 C 4.705410 8.724554 12.423112 6.530797 7.790343 27 C 4.969009 8.021643 11.040079 4.836449 6.611011 28 C 6.079410 9.992888 13.521963 7.446841 8.796386 29 C 6.287238 9.382883 12.256991 6.008546 7.766973 30 C 6.759308 10.289119 13.447380 7.223409 8.786680 31 C 8.190312 11.682044 14.707979 8.451900 10.025039 32 H 2.775149 2.359042 6.080667 3.304544 4.075626 33 H 3.333991 3.904391 7.419086 2.568975 2.075253 34 H 3.346766 2.317681 6.385982 3.352949 2.059646 35 H 4.388149 4.965051 6.944428 2.535067 5.202780 36 H 4.787435 3.922610 5.467326 3.117153 5.151433 37 H 3.827422 4.627281 7.092538 3.850669 5.928583 38 H 5.212750 4.584443 6.350311 0.972474 2.488639 39 H 6.458874 4.491709 4.493266 2.328812 3.846622 40 H 6.949300 2.570413 2.608444 5.836262 5.086043 41 H 8.353304 5.191075 2.597685 4.752873 5.390974 42 H 5.823636 3.155208 5.824948 4.845570 2.127998 43 H 2.452358 6.816062 11.106185 6.150552 6.684052 44 H 8.043681 6.192486 6.756527 4.633350 3.130160 45 H 4.439003 8.714942 12.667345 7.041117 8.082571 46 H 4.898493 7.388314 10.112011 3.882956 5.893221 47 H 6.779918 10.859150 14.518443 8.493554 9.732791 48 H 7.108314 9.846461 12.367450 6.149178 8.028198 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980655 2.254749 0.000000 9 N 7.612670 10.699673 12.769956 0.000000 10 C 3.203702 2.980870 4.424126 10.335181 0.000000 11 C 2.491527 4.471246 5.864765 10.046490 1.558355 12 C 3.552059 2.430273 3.603374 10.355122 1.549004 13 C 4.652373 3.361874 4.203453 11.780950 1.536038 14 C 3.034611 5.407083 6.926123 10.128284 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509599 4.206083 4.390743 12.886548 2.574251 17 C 5.475983 3.643514 4.508988 12.168149 2.548476 18 C 1.379310 6.027473 7.803353 6.864806 4.411488 19 C 6.842473 5.100152 4.861009 14.184859 3.864185 20 C 6.815487 4.634046 4.966955 13.524320 3.842718 21 C 6.049926 2.199939 1.323682 12.302917 3.533974 22 C 2.314203 6.502476 7.985704 7.765996 4.791802 23 C 7.380764 5.253310 5.111296 14.450156 4.328392 24 C 2.458302 6.739504 8.670755 5.389313 5.516482 25 C 6.441066 1.321873 1.355381 11.804536 4.085040 26 C 3.736075 7.975134 9.822379 4.831795 6.819246 27 C 2.841588 6.463021 8.567660 4.832244 5.547728 28 C 4.873931 8.822151 10.749093 3.509358 7.912669 29 C 4.224172 7.477057 9.611396 3.509702 6.841990 30 C 5.069769 8.600992 10.653762 2.595168 7.923351 31 C 6.470883 9.732138 11.800550 1.160012 9.244880 32 H 3.327988 4.960925 5.978876 10.940285 2.140712 33 H 2.964876 2.720524 4.198849 9.370297 2.164795 34 H 3.992208 3.305066 3.917076 10.999687 2.197761 35 H 2.808717 5.334820 7.110638 9.347837 2.830129 36 H 4.068724 5.512472 6.830426 11.092182 2.771374 37 H 3.274933 6.411614 7.883672 10.194412 3.500355 38 H 3.769808 1.992221 4.082005 9.654131 1.934947 39 H 5.247362 3.538585 4.824844 11.464483 2.713655 40 H 7.577935 5.923283 5.389243 15.027894 4.725702 41 H 7.554953 5.217146 5.567838 13.930187 4.711450 42 H 6.376069 3.227751 2.152911 12.899050 3.925112 43 H 3.356780 7.350612 8.733159 7.730564 5.807938 44 H 7.162081 2.101104 2.150446 12.003054 4.923933 45 H 4.091015 8.431491 10.132227 5.633758 7.126286 46 H 2.472865 5.647950 7.818983 5.649815 4.745280 47 H 5.836531 9.803134 11.670660 3.492224 8.900454 48 H 4.856594 7.561733 9.750242 3.492463 7.155091 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492093 17 C 3.567531 3.638135 1.394850 3.628840 4.912952 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860075 5.831908 20 C 4.745068 4.797674 2.438531 4.689780 6.168931 21 C 4.829897 2.528359 3.456517 6.032867 5.414472 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075605 5.073069 2.792453 5.193311 6.529554 24 C 4.941178 5.524732 7.021463 5.352909 3.586029 25 C 5.612396 3.475239 4.082855 6.531306 6.171834 26 C 6.160100 6.704157 8.326895 6.588555 4.722486 27 C 5.226342 5.711808 7.009540 5.442698 4.126749 28 C 7.354072 7.818012 9.424770 7.674230 5.972526 29 C 6.587742 6.982307 8.278095 6.710599 5.511432 30 C 7.538602 7.939883 9.404348 7.728044 6.302940 31 C 8.919309 9.263585 10.706116 9.042047 7.720027 32 H 1.093349 2.820123 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624785 34 H 2.746594 1.088989 2.863064 4.224717 3.073247 35 H 2.167668 4.191982 3.541147 1.090550 2.755885 36 H 2.171105 4.245462 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424404 2.713398 3.781110 3.754934 39 H 3.755497 3.879910 2.130492 3.635176 4.939400 40 H 5.160320 5.068085 3.424301 5.640289 6.474511 41 H 5.626254 5.705570 3.422498 5.392885 7.024645 42 H 4.988225 2.864108 3.753013 6.272145 5.569777 43 H 4.950271 5.422290 7.181832 5.813751 3.495925 44 H 6.467464 4.458351 4.880816 7.254572 7.021085 45 H 6.338477 6.921601 8.607568 6.861603 4.845859 46 H 4.583633 5.064753 6.148608 4.728549 3.726976 47 H 8.289280 8.743627 10.415968 8.629982 6.866000 48 H 7.054997 7.381910 8.513969 7.065280 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796949 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513237 4.145795 6.840033 4.232422 4.778885 22 C 6.655880 7.280912 1.367531 8.011360 8.551166 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770104 1.475710 9.254447 9.142934 25 C 4.685403 4.171397 7.312130 5.296752 4.834333 26 C 9.124469 9.134624 2.509990 10.489723 10.501863 27 C 8.074406 7.529740 2.484105 9.380810 8.907819 28 C 10.313887 10.123489 3.780463 11.671816 11.503574 29 C 9.393271 8.695337 3.763727 10.681444 10.061749 30 C 10.435624 9.928701 4.269673 11.760285 11.305889 31 C 11.783400 11.148101 5.704806 13.093036 12.514816 32 H 2.751403 3.851866 4.310039 3.981760 4.822131 33 H 4.138312 4.472210 3.620800 5.461272 5.724144 34 H 2.923599 4.159662 4.700326 4.202382 5.157158 35 H 4.563390 3.834236 4.110420 5.585223 4.990115 36 H 3.374213 3.007348 5.356602 4.161295 3.855844 37 H 4.556242 4.632465 4.321518 5.524832 5.586087 38 H 3.997425 2.871702 4.913507 5.045312 4.186121 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902257 3.399921 1.083116 42 H 3.414566 4.632634 7.091793 4.060824 5.146066 43 H 7.573214 8.317970 2.212405 8.918442 9.575402 44 H 5.569866 4.710406 8.037826 6.064813 5.264543 45 H 9.262242 9.535613 2.740301 10.628130 10.875715 46 H 7.297624 6.559059 2.673466 8.561850 7.928768 47 H 11.253147 11.158437 4.654718 12.618738 12.536242 48 H 9.718690 8.766115 4.630886 10.953004 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793277 8.844619 0.000000 24 C 7.844298 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337617 8.016562 0.000000 26 C 8.970021 3.031379 11.090907 1.400558 9.219889 27 C 7.913466 3.763512 9.722090 1.400302 7.723956 28 C 10.000725 4.411473 12.189548 2.421720 10.039190 29 C 9.061470 4.946474 10.952493 2.422072 8.679490 30 C 10.042845 5.207786 12.128156 2.794146 9.795083 31 C 11.274975 6.618959 13.399874 4.229301 10.875846 32 H 4.832797 4.220995 4.847033 5.694017 5.970497 33 H 3.238776 3.841954 6.110399 4.619015 3.884618 34 H 2.644441 4.520559 5.145930 5.959119 4.136297 35 H 6.343657 4.880915 5.734600 4.919096 6.513713 36 H 6.019738 5.791723 4.337018 6.413599 6.495821 37 H 6.910561 4.656836 5.955434 5.393363 7.551928 38 H 3.704337 5.656426 5.086937 5.589523 3.183996 39 H 4.594706 7.261951 3.369083 7.390197 4.181226 40 H 4.723393 8.516574 2.161418 9.974072 6.027776 41 H 5.582915 9.420943 2.144300 9.812211 5.307572 42 H 1.080323 6.936734 4.875452 8.215128 3.150750 43 H 7.627749 1.079889 9.814906 2.942623 8.521006 44 H 3.135670 8.553270 5.900997 8.606389 1.080418 45 H 9.185493 2.744347 11.344478 2.162237 9.660127 46 H 7.223664 4.025710 8.807942 2.146646 6.914956 47 H 10.900814 5.074524 13.184996 3.404342 11.001715 48 H 9.328924 5.884773 11.093803 3.405026 8.709061 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073705 7.528163 8.391181 33 H 5.758964 4.830461 6.833900 6.069202 6.967579 34 H 7.025218 6.364631 8.232657 7.674827 8.519477 35 H 6.212844 4.763095 7.164320 5.943686 7.049500 36 H 7.669941 6.423729 8.739155 7.662468 8.737031 37 H 6.492265 5.654891 7.606780 6.901506 7.786394 38 H 6.949004 5.179090 7.790946 6.255643 7.490792 39 H 8.783242 6.971792 9.664346 8.044715 9.337186 40 H 11.151323 10.208013 12.382152 11.535910 12.559329 41 H 11.193961 9.449621 12.122896 10.524914 11.819774 42 H 9.272512 8.450257 10.385367 9.655842 10.560151 43 H 2.929256 4.299328 4.257652 5.299990 5.282687 44 H 9.813498 8.163225 10.525531 8.999683 10.154553 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282049 3.310856 0.000000 34 H 9.883833 2.593221 1.778188 0.000000 35 H 8.298839 3.058448 4.284850 4.731615 0.000000 36 H 10.024762 2.492396 4.744207 4.530220 1.775857 37 H 9.105272 2.474202 4.898339 4.856636 1.774408 38 H 8.657910 4.034870 2.573320 3.479221 3.482201 39 H 10.487606 4.308078 4.508497 4.616910 3.521173 40 H 13.918799 4.511527 6.141416 4.677855 6.460467 41 H 12.965131 5.798282 6.571212 6.156881 5.546338 42 H 11.840498 4.756655 3.631757 2.540476 6.742613 43 H 6.622562 5.156266 4.672199 5.294769 5.939021 44 H 11.140170 6.907516 4.774928 5.187968 7.120482 45 H 4.583584 6.827929 6.013187 7.077863 6.644996 46 H 4.597191 5.590506 4.285668 5.829736 3.961778 47 H 2.675920 8.947396 7.748278 9.090552 8.164315 48 H 2.675821 8.060440 6.520111 8.177921 6.189071 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154561 4.693018 2.392688 0.000000 40 H 4.968643 6.177922 6.022881 4.948371 0.000000 41 H 4.521355 6.287888 4.732908 2.493789 4.298143 42 H 6.245749 7.042996 4.521807 5.253117 4.320211 43 H 6.830256 5.623411 6.644907 8.319744 9.356407 44 H 7.183595 8.308030 3.707793 4.555660 6.826794 45 H 7.949653 6.654809 7.500706 9.294890 11.201954 46 H 5.632585 5.100804 4.220659 5.945027 9.441366 47 H 9.706946 8.492604 8.837140 10.725142 13.291803 48 H 7.933063 7.349342 6.311215 8.010022 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464141 7.607844 0.000000 44 H 5.538040 4.166697 9.360877 0.000000 45 H 11.637433 9.366108 2.295018 10.335478 0.000000 46 H 8.426571 7.829715 4.766120 7.324107 4.295010 47 H 13.175874 11.238848 4.714300 11.498335 2.454711 48 H 10.460505 10.016837 6.315922 8.906059 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556324412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135179550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2477 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3087 1661. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000528 -0.000003411 -0.000002303 2 9 0.000000410 -0.000002321 -0.000000353 3 9 -0.000000366 0.000002044 0.000000488 4 8 -0.000000127 0.000001784 0.000000690 5 7 0.000000354 -0.000000850 0.000003331 6 7 -0.000000011 -0.000000330 -0.000001629 7 7 -0.000000161 0.000000468 0.000004091 8 7 0.000000176 -0.000000948 0.000005684 9 7 -0.000000369 0.000001946 -0.000000610 10 6 -0.000000154 0.000000178 0.000000168 11 6 0.000000011 -0.000000395 -0.000001839 12 6 0.000000305 -0.000001402 0.000001573 13 6 -0.000000124 0.000000674 0.000000309 14 6 -0.000000297 0.000001198 -0.000003099 15 6 0.000000270 -0.000001410 -0.000001932 16 6 0.000000092 -0.000000557 -0.000000081 17 6 -0.000000432 0.000002428 0.000000583 18 6 0.000000309 -0.000001541 -0.000001800 19 6 0.000000010 -0.000000176 0.000000037 20 6 -0.000000537 0.000002934 0.000000709 21 6 0.000000354 -0.000001662 0.000004366 22 6 0.000000529 -0.000003382 -0.000002266 23 6 -0.000000240 0.000001626 0.000000430 24 6 0.000000066 -0.000000791 -0.000001606 25 6 0.000000245 0.000000796 0.000005783 26 6 0.000000270 -0.000001749 -0.000002090 27 6 -0.000000152 0.000000858 -0.000000869 28 6 0.000000153 -0.000001034 -0.000001873 29 6 -0.000000297 0.000001567 -0.000000590 30 6 -0.000000133 0.000000598 -0.000001054 31 6 -0.000000275 0.000001364 -0.000000807 32 1 0.000000191 -0.000001398 -0.000002186 33 1 0.000000302 -0.000001504 0.000001617 34 1 0.000000489 -0.000002611 0.000001132 35 1 -0.000000449 0.000002212 -0.000002777 36 1 -0.000000388 0.000001773 -0.000003105 37 1 -0.000000221 0.000000716 -0.000004519 38 1 -0.000000296 0.000001820 0.000001953 39 1 -0.000000627 0.000003438 0.000000817 40 1 0.000000215 -0.000001179 -0.000000162 41 1 -0.000000733 0.000004305 0.000000986 42 1 0.000000593 -0.000002901 0.000003861 43 1 0.000000738 -0.000004444 -0.000002373 44 1 -0.000000175 0.000001654 0.000006708 45 1 0.000000503 -0.000003115 -0.000002659 46 1 -0.000000298 0.000001648 -0.000000497 47 1 0.000000276 -0.000001848 -0.000002197 48 1 -0.000000525 0.000002932 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001846 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 0.000000058 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 2.23D-11 DEPred=-1.80D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.17D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00177 0.00325 0.00343 0.00525 0.00590 Eigenvalues --- 0.00788 0.00909 0.01178 0.01400 0.01472 Eigenvalues --- 0.01677 0.01816 0.01880 0.02072 0.02101 Eigenvalues --- 0.02152 0.02159 0.02162 0.02194 0.02198 Eigenvalues --- 0.02208 0.02213 0.02216 0.02232 0.02248 Eigenvalues --- 0.02255 0.02275 0.02286 0.02306 0.02402 Eigenvalues --- 0.02495 0.02505 0.02565 0.02744 0.03881 Eigenvalues --- 0.04923 0.05106 0.05336 0.05570 0.05609 Eigenvalues --- 0.05691 0.05951 0.06364 0.06516 0.07004 Eigenvalues --- 0.07604 0.08287 0.08421 0.09317 0.12594 Eigenvalues --- 0.14549 0.15128 0.15568 0.15938 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16022 Eigenvalues --- 0.16030 0.16075 0.16190 0.16365 0.17220 Eigenvalues --- 0.17436 0.19234 0.19854 0.21936 0.22212 Eigenvalues --- 0.22675 0.22881 0.23254 0.23842 0.24032 Eigenvalues --- 0.24113 0.24679 0.24787 0.25007 0.25013 Eigenvalues --- 0.25167 0.25359 0.25837 0.26488 0.27350 Eigenvalues --- 0.27930 0.28848 0.29355 0.30405 0.31781 Eigenvalues --- 0.32399 0.32734 0.33518 0.34503 0.34527 Eigenvalues --- 0.34536 0.34615 0.34708 0.34866 0.35047 Eigenvalues --- 0.35429 0.35489 0.35503 0.35576 0.35644 Eigenvalues --- 0.35724 0.35743 0.35991 0.36071 0.36173 Eigenvalues --- 0.36359 0.40401 0.41666 0.41974 0.42715 Eigenvalues --- 0.43161 0.43585 0.44154 0.45608 0.46154 Eigenvalues --- 0.46450 0.46830 0.47507 0.47613 0.47839 Eigenvalues --- 0.48079 0.48807 0.49409 0.49892 0.51922 Eigenvalues --- 0.52789 0.53583 0.54662 0.56367 0.61209 Eigenvalues --- 0.64806 0.65942 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.75121882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53465 0.46535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 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0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13721 -0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D85 0.00298 0.00000 0.00000 -0.00000 -0.00000 0.00297 D86 -3.12337 0.00000 -0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D89 -2.92620 -0.00000 -0.00000 0.00000 -0.00000 -2.92620 D90 0.21701 -0.00000 -0.00000 0.00000 -0.00000 0.21701 D91 0.23002 -0.00000 -0.00000 0.00000 -0.00000 0.23002 D92 -2.90995 -0.00000 -0.00000 -0.00000 -0.00000 -2.90996 D93 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000007 0.000004 NO Predicted change in Energy=-5.611445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700283 2.596328 2 9 0 -3.549661 -1.001993 1.765918 3 9 0 -6.991691 -0.957355 -1.399727 4 8 0 -0.814811 0.237177 -1.265039 5 7 0 -2.120105 2.019276 0.700919 6 7 0 1.556021 -1.052319 0.249756 7 7 0 -1.849522 2.725933 -0.421283 8 7 0 -3.659714 3.572205 0.623188 9 7 0 8.633981 0.988776 -1.670961 10 6 0 -1.514323 -0.222080 -0.134162 11 6 0 -0.878581 -1.580391 0.289269 12 6 0 -1.368058 0.817731 1.004614 13 6 0 -2.998791 -0.433056 -0.467716 14 6 0 -0.819060 -2.561679 -0.885887 15 6 0 0.489750 -1.407746 0.898005 16 6 0 -3.943013 -0.807269 0.486959 17 6 0 -3.470917 -0.246533 -1.766913 18 6 0 2.659371 -0.983859 1.074637 19 6 0 -5.286036 -0.989779 0.207522 20 6 0 -4.810011 -0.418967 -2.100419 21 6 0 -3.204854 2.529824 1.300445 22 6 0 2.418029 -1.299664 2.383133 23 6 0 -5.695234 -0.787693 -1.101141 24 6 0 3.954493 -0.573913 0.498163 25 6 0 -2.799901 3.644697 -0.422052 26 6 0 5.152634 -0.726715 1.207156 27 6 0 3.991146 -0.017096 -0.786149 28 6 0 6.358191 -0.324420 0.655385 29 6 0 5.191278 0.386702 -1.349543 30 6 0 6.380410 0.235376 -0.627552 31 6 0 7.626697 0.651745 -1.204679 32 1 0 -1.529845 -1.997153 1.062300 33 1 0 -0.314034 1.082034 1.108789 34 1 0 -1.736532 0.429517 1.952989 35 1 0 -0.160767 -2.178932 -1.666562 36 1 0 -1.815336 -2.714741 -1.307426 37 1 0 -0.436303 -3.526753 -0.545857 38 1 0 -1.013348 1.183844 -1.365592 39 1 0 -2.758266 0.035202 -2.532148 40 1 0 -5.982870 -1.277168 0.984382 41 1 0 -5.163852 -0.271734 -3.113464 42 1 0 -3.614378 2.120761 2.212616 43 1 0 3.102980 -1.306437 3.217973 44 1 0 -2.867324 4.390609 -1.200750 45 1 0 5.153026 -1.174138 2.194783 46 1 0 3.064965 0.097338 -1.336572 47 1 0 7.281094 -0.447537 1.210416 48 1 0 5.211025 0.819472 -2.343281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073824 3.507979 6.083206 2.957137 0.000000 6 N 2.560102 5.326281 8.705929 3.094874 4.811668 7 N 5.960369 4.644540 6.400457 2.824262 1.353484 8 N 7.159504 4.716061 5.975882 4.772974 2.188156 9 N 9.347889 12.814695 15.748733 9.487325 11.060656 10 C 3.850947 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106397 6.372676 2.392382 3.829940 12 C 3.663071 2.941151 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113498 6.398379 2.824424 5.019544 15 C 1.744963 4.151475 7.839284 3.014367 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370182 17 C 6.251621 3.613560 3.610532 2.746044 3.612310 18 C 2.534284 6.247421 9.963241 4.362906 5.657020 19 C 6.542921 2.333184 2.343834 4.864742 4.395563 20 C 7.400460 4.108158 2.353839 4.134007 4.585643 21 C 5.943238 3.579007 5.813044 4.189301 1.340436 22 C 1.715500 6.006903 10.147415 5.110997 5.868549 23 C 7.498079 3.587400 1.341171 4.989564 4.889585 24 C 3.981524 7.622518 11.116113 5.149079 6.608062 25 C 7.097765 5.190480 6.301257 4.032667 2.089301 26 C 4.705410 8.724559 12.423110 6.530792 7.790346 27 C 4.969009 8.021648 11.040075 4.836446 6.611019 28 C 6.079411 9.992893 13.521961 7.446837 8.796391 29 C 6.287238 9.382887 12.256987 6.008544 7.766982 30 C 6.759309 10.289124 13.447376 7.223406 8.786688 31 C 8.190312 11.682049 14.707975 8.451897 10.025049 32 H 2.775150 2.359042 6.080668 3.304544 4.075624 33 H 3.333983 3.904391 7.419088 2.568973 2.075253 34 H 3.346760 2.317682 6.385985 3.352949 2.059646 35 H 4.388151 4.965048 6.944420 2.535069 5.202780 36 H 4.787437 3.922605 5.467318 3.117157 5.151432 37 H 3.827426 4.627279 7.092532 3.850671 5.928582 38 H 5.212743 4.584443 6.350313 0.972474 2.488639 39 H 6.458871 4.491710 4.493266 2.328814 3.846625 40 H 6.949304 2.570413 2.608443 5.836263 5.086044 41 H 8.353302 5.191075 2.597685 4.752875 5.390978 42 H 5.823631 3.155206 5.824952 4.845570 2.127998 43 H 2.452358 6.816068 11.106187 6.150547 6.684052 44 H 8.043674 6.192485 6.756531 4.633351 3.130161 45 H 4.439003 8.714947 12.667345 7.041112 8.082571 46 H 4.898492 7.388318 10.112007 3.882954 5.893231 47 H 6.779919 10.859155 14.518442 8.493550 9.732795 48 H 7.108314 9.846465 12.367445 6.149177 8.028210 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980656 2.254748 0.000000 9 N 7.612669 10.699684 12.769970 0.000000 10 C 3.203702 2.980868 4.424125 10.335183 0.000000 11 C 2.491527 4.471245 5.864763 10.046489 1.558355 12 C 3.552061 2.430273 3.603374 10.355131 1.549003 13 C 4.652372 3.361872 4.203452 11.780950 1.536038 14 C 3.034611 5.407083 6.926121 10.128280 2.553860 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509600 4.206081 4.390741 12.886550 2.574251 17 C 5.475980 3.643514 4.508990 12.168145 2.548477 18 C 1.379310 6.027474 7.803355 6.864806 4.411488 19 C 6.842473 5.100151 4.861009 14.184860 3.864185 20 C 6.815484 4.634046 4.966958 13.524315 3.842719 21 C 6.049928 2.199939 1.323682 12.302930 3.533973 22 C 2.314203 6.502474 7.985704 7.765996 4.791801 23 C 7.380762 5.253310 5.111298 14.450153 4.328392 24 C 2.458302 6.739507 8.670760 5.389313 5.516482 25 C 6.441067 1.321873 1.355381 11.804547 4.085041 26 C 3.736076 7.975136 9.822383 4.831795 6.819246 27 C 2.841587 6.463029 8.567670 4.832245 5.547729 28 C 4.873931 8.822155 10.749100 3.509357 7.912670 29 C 4.224171 7.477067 9.611407 3.509702 6.841992 30 C 5.069768 8.601000 10.653772 2.595168 7.923352 31 C 6.470883 9.732148 11.800562 1.160012 9.244882 32 H 3.327989 4.960923 5.978873 10.940285 2.140712 33 H 2.964879 2.720524 4.198849 9.370308 2.164795 34 H 3.992211 3.305066 3.917077 10.999696 2.197761 35 H 2.808717 5.334820 7.110637 9.347833 2.830129 36 H 4.068724 5.512472 6.830424 11.092179 2.771374 37 H 3.274932 6.411614 7.883670 10.194406 3.500355 38 H 3.769805 1.992221 4.082005 9.654131 1.934946 39 H 5.247358 3.538587 4.824847 11.464477 2.713655 40 H 7.577936 5.923282 5.389242 15.027896 4.725702 41 H 7.554949 5.217147 5.567842 13.930179 4.711450 42 H 6.376071 3.227750 2.152911 12.899063 3.925112 43 H 3.356780 7.350610 8.733160 7.730565 5.807937 44 H 7.162082 2.101104 2.150446 12.003065 4.923934 45 H 4.091016 8.431491 10.132229 5.633757 7.126285 46 H 2.472864 5.647960 7.818994 5.649815 4.745282 47 H 5.836531 9.803138 11.670666 3.492224 8.900454 48 H 4.856593 7.561746 9.750256 3.492464 7.155093 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836892 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412574 5.890419 4.293326 2.217687 19 C 4.447602 4.387824 2.448954 4.860070 5.831909 20 C 4.745067 4.797676 2.438531 4.689775 6.168929 21 C 4.829895 2.528359 3.456517 6.032865 5.414472 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524736 7.021462 5.352908 3.586028 25 C 5.612396 3.475240 4.082856 6.531308 6.171834 26 C 6.160100 6.704160 8.326895 6.588555 4.722486 27 C 5.226342 5.711815 7.009539 5.442695 4.126749 28 C 7.354071 7.818017 9.424769 7.674228 5.972526 29 C 6.587741 6.982315 8.278095 6.710595 5.511432 30 C 7.538601 7.939890 9.404348 7.728041 6.302940 31 C 8.919309 9.263593 10.706116 9.042043 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863065 4.224715 3.073248 35 H 2.167668 4.191983 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092471 2.726262 38 H 3.224549 2.424404 2.713398 3.781112 3.754931 39 H 3.755496 3.879912 2.130493 3.635174 4.939398 40 H 5.160319 5.068086 3.424301 5.640284 6.474512 41 H 5.626253 5.705572 3.422498 5.392880 7.024643 42 H 4.988224 2.864107 3.753013 6.272142 5.569778 43 H 4.950271 5.422290 7.181832 5.813751 3.495924 44 H 6.467465 4.458351 4.880816 7.254573 7.021085 45 H 6.338478 6.921602 8.607568 6.861604 4.845859 46 H 4.583632 5.064761 6.148607 4.728545 3.726975 47 H 8.289280 8.743631 10.415968 8.629982 6.866000 48 H 7.054996 7.381920 8.513968 7.065275 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796947 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513236 4.145798 6.840035 4.232423 4.778888 22 C 6.655883 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770101 1.475710 9.254447 9.142930 25 C 4.685404 4.171402 7.312130 5.296754 4.834338 26 C 9.124471 9.134621 2.509990 10.489724 10.501860 27 C 8.074407 7.529736 2.484105 9.380810 8.907815 28 C 10.313889 10.123486 3.780463 11.671817 11.503570 29 C 9.393272 8.695332 3.763726 10.681444 10.061744 30 C 10.435626 9.928697 4.269673 11.760285 11.305884 31 C 11.783402 11.148097 5.704806 13.093036 12.514811 32 H 2.751404 3.851867 4.310040 3.981761 4.822131 33 H 4.138312 4.472211 3.620803 5.461273 5.724145 34 H 2.923601 4.159664 4.700329 4.202384 5.157161 35 H 4.563386 3.834231 4.110420 5.585217 4.990108 36 H 3.374207 3.007345 5.356602 4.161288 3.855838 37 H 4.556239 4.632462 4.321517 5.524828 5.586082 38 H 3.997425 2.871704 4.913503 5.045313 4.186123 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414565 4.632636 7.091797 4.060826 5.146069 43 H 7.573218 8.317969 2.212405 8.918446 9.575402 44 H 5.569866 4.710410 8.037826 6.064815 5.264548 45 H 9.262244 9.535611 2.740301 10.628133 10.875713 46 H 7.297625 6.559055 2.673466 8.561849 7.928763 47 H 11.253150 11.158434 4.654719 12.618739 12.536238 48 H 9.718691 8.766110 4.630886 10.953003 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793280 8.844620 0.000000 24 C 7.844303 2.537824 9.783696 0.000000 25 C 2.091393 7.716383 5.337621 8.016564 0.000000 26 C 8.970026 3.031379 11.090906 1.400558 9.219891 27 C 7.913475 3.763513 9.722087 1.400302 7.723963 28 C 10.000732 4.411473 12.189547 2.421720 10.039194 29 C 9.061481 4.946475 10.952490 2.422072 8.679499 30 C 10.042855 5.207786 12.128154 2.794146 9.795091 31 C 11.274987 6.618959 13.399871 4.229302 10.875855 32 H 4.832794 4.220995 4.847034 5.694017 5.970496 33 H 3.238776 3.841953 6.110400 4.619020 3.884617 34 H 2.644442 4.520560 5.145933 5.959124 4.136298 35 H 6.343656 4.880915 5.734593 4.919094 6.513715 36 H 6.019735 5.791723 4.337011 6.413598 6.495822 37 H 6.910559 4.656836 5.955429 5.393361 7.551929 38 H 3.704337 5.656421 5.086939 5.589520 3.183997 39 H 4.594709 7.261948 3.369083 7.390192 4.181231 40 H 4.723394 8.516578 2.161418 9.974074 6.027777 41 H 5.582920 9.420941 2.144300 9.812205 5.307580 42 H 1.080323 6.936736 4.875455 8.215134 3.150750 43 H 7.627751 1.079889 9.814907 2.942623 8.521004 44 H 3.135670 8.553267 5.901001 8.606391 1.080418 45 H 9.185495 2.744347 11.344478 2.162237 9.660126 46 H 7.223675 4.025711 8.807939 2.146646 6.914966 47 H 10.900821 5.074524 13.184995 3.404342 11.001718 48 H 9.328937 5.884774 11.093799 3.405026 8.709073 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528163 8.391180 33 H 5.758968 4.830471 6.833906 6.069212 6.967588 34 H 7.025222 6.364639 8.232663 7.674835 8.519485 35 H 6.212844 4.763091 7.164319 5.943682 7.049497 36 H 7.669941 6.423726 8.739154 7.662464 8.737029 37 H 6.492264 5.654886 7.606778 6.901500 7.786390 38 H 6.949001 5.179090 7.790943 6.255643 7.490791 39 H 8.783237 6.971786 9.664341 8.044709 9.337180 40 H 11.151326 10.208014 12.382154 11.535911 12.559331 41 H 11.193956 9.449614 12.122890 10.524906 11.819767 42 H 9.272517 8.450267 10.385375 9.655853 10.560161 43 H 2.929256 4.299329 4.257653 5.299991 5.282688 44 H 9.813499 8.163233 10.525534 8.999693 10.154560 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282059 3.310854 0.000000 34 H 9.883841 2.593217 1.778188 0.000000 35 H 8.298836 3.058448 4.284853 4.731616 0.000000 36 H 10.024759 2.492396 4.744208 4.530218 1.775857 37 H 9.105266 2.474202 4.898339 4.856634 1.774408 38 H 8.657910 4.034869 2.573318 3.479221 3.482203 39 H 10.487600 4.308079 4.508498 4.616912 3.521168 40 H 13.918800 4.511528 6.141418 4.677858 6.460461 41 H 12.965123 5.798282 6.571213 6.156884 5.546330 42 H 11.840510 4.756651 3.631757 2.540476 6.742611 43 H 6.622563 5.156266 4.672198 5.294771 5.939021 44 H 11.140180 6.907515 4.774928 5.187968 7.120484 45 H 4.583584 6.827930 6.013188 7.077865 6.644997 46 H 4.597191 5.590505 4.285680 5.829745 3.961773 47 H 2.675920 8.947396 7.748283 9.090557 8.164314 48 H 2.675821 8.060440 6.520123 8.177931 6.189065 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154560 4.693015 2.392691 0.000000 40 H 4.968635 6.177917 6.022881 4.948371 0.000000 41 H 4.521350 6.287883 4.732911 2.493789 4.298143 42 H 6.245745 7.042993 4.521807 5.253120 4.320212 43 H 6.830256 5.623410 6.644902 8.319741 9.356412 44 H 7.183596 8.308031 3.707795 4.555665 6.826795 45 H 7.949654 6.654810 7.500701 9.294887 11.201957 46 H 5.632582 5.100798 4.220661 5.945021 9.441366 47 H 9.706945 8.492602 8.837137 10.725137 13.291806 48 H 7.933058 7.349335 6.311218 8.010015 11.864760 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464139 7.607846 0.000000 44 H 5.538047 4.166698 9.360875 0.000000 45 H 11.637430 9.366111 2.295018 10.335476 0.000000 46 H 8.426564 7.829725 4.766120 7.324116 4.295010 47 H 13.175869 11.238855 4.714301 11.498338 2.454710 48 H 10.460496 10.016850 6.315924 8.906072 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556547866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135402977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2224 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3009 269. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000670 -0.000003984 -0.000002505 2 9 0.000000409 -0.000002287 -0.000000337 3 9 -0.000000394 0.000002093 0.000000507 4 8 -0.000000335 0.000001706 0.000000572 5 7 -0.000000030 -0.000000905 0.000003194 6 7 0.000000020 -0.000000693 -0.000001657 7 7 0.000000500 0.000000958 0.000004439 8 7 0.000000619 -0.000000487 0.000006176 9 7 -0.000000362 0.000002030 -0.000000601 10 6 -0.000000035 0.000000112 0.000000287 11 6 -0.000000005 -0.000000367 -0.000001808 12 6 0.000000283 -0.000001392 0.000001474 13 6 -0.000000107 0.000000685 0.000000149 14 6 -0.000000271 0.000001147 -0.000003141 15 6 0.000000109 -0.000000833 -0.000001792 16 6 0.000000151 -0.000000573 -0.000000047 17 6 -0.000000393 0.000002472 0.000000660 18 6 0.000000251 -0.000001646 -0.000001790 19 6 -0.000000042 -0.000000128 0.000000015 20 6 -0.000000503 0.000002914 0.000000707 21 6 0.000000284 -0.000001684 0.000004215 22 6 0.000000515 -0.000003028 -0.000002107 23 6 -0.000000212 0.000001588 0.000000454 24 6 0.000000143 -0.000000915 -0.000001616 25 6 -0.000000492 -0.000000059 0.000005362 26 6 0.000000341 -0.000001819 -0.000002118 27 6 -0.000000175 0.000000980 -0.000000941 28 6 0.000000109 -0.000001074 -0.000001945 29 6 -0.000000185 0.000001622 -0.000000465 30 6 -0.000000047 0.000000690 -0.000001159 31 6 -0.000000436 0.000001242 -0.000000730 32 1 0.000000230 -0.000001448 -0.000002190 33 1 0.000000301 -0.000001520 0.000001643 34 1 0.000000451 -0.000002545 0.000001094 35 1 -0.000000453 0.000002213 -0.000002757 36 1 -0.000000367 0.000001767 -0.000003090 37 1 -0.000000217 0.000000702 -0.000004537 38 1 -0.000000314 0.000001855 0.000001898 39 1 -0.000000574 0.000003448 0.000000826 40 1 0.000000219 -0.000001169 -0.000000157 41 1 -0.000000749 0.000004309 0.000000983 42 1 0.000000585 -0.000002842 0.000003841 43 1 0.000000752 -0.000004407 -0.000002379 44 1 -0.000000143 0.000001656 0.000006719 45 1 0.000000487 -0.000003168 -0.000002655 46 1 -0.000000313 0.000001676 -0.000000477 47 1 0.000000269 -0.000001885 -0.000002207 48 1 -0.000000546 0.000002993 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006719 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000085 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 3.82D-11 DEPred=-5.61D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00143 0.00296 0.00382 0.00478 0.00655 Eigenvalues --- 0.00773 0.00929 0.01116 0.01367 0.01485 Eigenvalues --- 0.01693 0.01850 0.01886 0.02088 0.02101 Eigenvalues --- 0.02149 0.02157 0.02163 0.02193 0.02201 Eigenvalues --- 0.02208 0.02213 0.02219 0.02225 0.02247 Eigenvalues --- 0.02257 0.02276 0.02287 0.02314 0.02448 Eigenvalues --- 0.02469 0.02504 0.02517 0.02727 0.03875 Eigenvalues --- 0.04921 0.05078 0.05314 0.05529 0.05611 Eigenvalues --- 0.05698 0.06010 0.06413 0.06516 0.06931 Eigenvalues --- 0.07605 0.08437 0.08520 0.09325 0.12553 Eigenvalues --- 0.14757 0.15089 0.15545 0.15946 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16022 Eigenvalues --- 0.16030 0.16072 0.16204 0.16323 0.17200 Eigenvalues --- 0.17445 0.19157 0.19966 0.21937 0.22268 Eigenvalues --- 0.22752 0.22974 0.23283 0.23807 0.24068 Eigenvalues --- 0.24158 0.24700 0.24765 0.24900 0.25041 Eigenvalues --- 0.25172 0.25453 0.25869 0.26472 0.27206 Eigenvalues --- 0.27984 0.28805 0.29360 0.30855 0.31790 Eigenvalues --- 0.32479 0.32858 0.33035 0.34513 0.34525 Eigenvalues --- 0.34568 0.34656 0.34754 0.34945 0.35061 Eigenvalues --- 0.35469 0.35489 0.35504 0.35572 0.35643 Eigenvalues --- 0.35729 0.35782 0.35995 0.36102 0.36218 Eigenvalues --- 0.36269 0.40279 0.41831 0.41971 0.42738 Eigenvalues --- 0.43139 0.43584 0.44199 0.45526 0.46225 Eigenvalues --- 0.46444 0.46857 0.47527 0.47627 0.47825 Eigenvalues --- 0.48046 0.48807 0.49509 0.50084 0.51971 Eigenvalues --- 0.52778 0.53616 0.54685 0.56363 0.60993 Eigenvalues --- 0.64754 0.65529 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.95836339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55285 0.44715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 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0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000021 0.000004 NO Predicted change in Energy=-2.565611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763638 -1.700314 2.596316 2 9 0 -3.549650 -1.001976 1.765925 3 9 0 -6.991704 -0.957324 -1.399695 4 8 0 -0.814813 0.237160 -1.265056 5 7 0 -2.120086 2.019271 0.700908 6 7 0 1.556019 -1.052334 0.249749 7 7 0 -1.849516 2.725919 -0.421303 8 7 0 -3.659689 3.572206 0.623190 9 7 0 8.633971 0.988825 -1.670930 10 6 0 -1.514321 -0.222090 -0.134173 11 6 0 -0.878583 -1.580404 0.289257 12 6 0 -1.368040 0.817724 1.004599 13 6 0 -2.998792 -0.433057 -0.467716 14 6 0 -0.819065 -2.561690 -0.885900 15 6 0 0.489747 -1.407764 0.897995 16 6 0 -3.943010 -0.807256 0.486968 17 6 0 -3.470926 -0.246539 -1.766911 18 6 0 2.659367 -0.983873 1.074633 19 6 0 -5.286037 -0.989756 0.207542 20 6 0 -4.810024 -0.418962 -2.100406 21 6 0 -3.204823 2.529828 1.300447 22 6 0 2.418022 -1.299682 2.383128 23 6 0 -5.695242 -0.787673 -1.101120 24 6 0 3.954489 -0.573918 0.498165 25 6 0 -2.799895 3.644684 -0.422066 26 6 0 5.152627 -0.726706 1.207165 27 6 0 3.991143 -0.017103 -0.786148 28 6 0 6.358183 -0.324398 0.655401 29 6 0 5.191274 0.386707 -1.349536 30 6 0 6.380403 0.235396 -0.627537 31 6 0 7.626689 0.651780 -1.204655 32 1 0 -1.529849 -1.997165 1.062286 33 1 0 -0.314014 1.082022 1.108763 34 1 0 -1.736507 0.429514 1.952978 35 1 0 -0.160766 -2.178946 -1.666573 36 1 0 -1.815340 -2.714745 -1.307443 37 1 0 -0.436315 -3.526768 -0.545870 38 1 0 -1.013353 1.183826 -1.365614 39 1 0 -2.758277 0.035186 -2.532153 40 1 0 -5.982868 -1.277132 0.984408 41 1 0 -5.163870 -0.271732 -3.113450 42 1 0 -3.614333 2.120774 2.212628 43 1 0 3.102972 -1.306455 3.217969 44 1 0 -2.867327 4.390590 -1.200770 45 1 0 5.153017 -1.174127 2.194793 46 1 0 3.064964 0.097320 -1.336577 47 1 0 7.281084 -0.447504 1.210438 48 1 0 5.211023 0.819476 -2.343275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447661 0.000000 3 F 8.755882 4.676630 0.000000 4 O 4.599512 4.266338 6.292765 0.000000 5 N 5.073830 3.507970 6.083199 2.957139 0.000000 6 N 2.560102 5.326274 8.705932 3.094879 4.811658 7 N 5.960381 4.644527 6.400439 2.824261 1.353483 8 N 7.159505 4.716047 5.975870 4.772978 2.188156 9 N 9.347887 12.814675 15.748739 9.487321 11.060614 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106401 6.372678 2.392383 3.829940 12 C 3.663076 2.941147 6.368439 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920810 4.113512 6.398394 2.824419 5.019544 15 C 1.744963 4.151469 7.839284 3.014373 4.312150 16 C 5.234448 1.352176 3.588390 3.734436 3.370175 17 C 6.251620 3.613560 3.610532 2.746044 3.612311 18 C 2.534283 6.247408 9.963240 4.362911 5.657006 19 C 6.542913 2.333184 2.343834 4.864741 4.395554 20 C 7.400457 4.108158 2.353839 4.134007 4.585641 21 C 5.943236 3.578997 5.813042 4.189305 1.340437 22 C 1.715500 6.006887 10.147408 5.111004 5.868538 23 C 7.498072 3.587400 1.341171 4.989564 4.889579 24 C 3.981524 7.622503 11.116114 5.149081 6.608040 25 C 7.097774 5.190461 6.301229 4.032666 2.089301 26 C 4.705409 8.724542 12.423111 6.530794 7.790317 27 C 4.969009 8.021635 11.040080 4.836447 6.610997 28 C 6.079410 9.992874 13.521963 7.446837 8.796357 29 C 6.287238 9.382873 12.256993 6.008543 7.766954 30 C 6.759308 10.289106 13.447380 7.223404 8.786654 31 C 8.190311 11.682030 14.707980 8.451895 10.025010 32 H 2.775150 2.359048 6.080663 3.304544 4.075627 33 H 3.333998 3.904389 7.419085 2.568971 2.075253 34 H 3.346756 2.317680 6.385987 3.352949 2.059646 35 H 4.388147 4.965061 6.944443 2.535067 5.202780 36 H 4.787436 3.922627 5.467337 3.117146 5.151432 37 H 3.827422 4.627291 7.092544 3.850668 5.928582 38 H 5.212759 4.584438 6.350304 0.972474 2.488642 39 H 6.458873 4.491709 4.493266 2.328815 3.846630 40 H 6.949294 2.570414 2.608443 5.836263 5.086033 41 H 8.353300 5.191075 2.597685 4.752875 5.390978 42 H 5.823621 3.155201 5.824963 4.845575 2.127998 43 H 2.452357 6.816049 11.106177 6.150553 6.684039 44 H 8.043686 6.192464 6.756496 4.633349 3.130160 45 H 4.439002 8.714929 12.667343 7.041114 8.082544 46 H 4.898493 7.388308 10.112014 3.882956 5.893215 47 H 6.779918 10.859135 14.518442 8.493550 9.732759 48 H 7.108314 9.846452 12.367453 6.149175 8.028182 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980648 2.254749 0.000000 9 N 7.612670 10.699653 12.769923 0.000000 10 C 3.203699 2.980866 4.424126 10.335171 0.000000 11 C 2.491527 4.471244 5.864763 10.046490 1.558355 12 C 3.552047 2.430273 3.603374 10.355094 1.549004 13 C 4.652373 3.361863 4.203451 11.780945 1.536038 14 C 3.034613 5.407079 6.926124 10.128293 2.553861 15 C 1.297494 4.929507 6.487946 8.869691 2.547053 16 C 5.509598 4.206068 4.390731 12.886540 2.574251 17 C 5.475984 3.643506 4.508994 12.168150 2.548477 18 C 1.379310 6.027471 7.803341 6.864806 4.411484 19 C 6.842473 5.100133 4.860995 14.184853 3.864185 20 C 6.815489 4.634034 4.966958 13.524323 3.842719 21 C 6.049915 2.199939 1.323682 12.302878 3.533976 22 C 2.314203 6.502476 7.985691 7.765995 4.791799 23 C 7.380765 5.253294 5.111289 14.450155 4.328392 24 C 2.458302 6.739497 8.670737 5.389313 5.516476 25 C 6.441064 1.321873 1.355381 11.804514 4.085037 26 C 3.736077 7.975121 9.822352 4.831795 6.819239 27 C 2.841587 6.463017 8.567649 4.832244 5.547722 28 C 4.873933 8.822134 10.749061 3.509357 7.912661 29 C 4.224172 7.477049 9.611378 3.509702 6.841984 30 C 5.069769 8.600977 10.653735 2.595168 7.923343 31 C 6.470883 9.732120 11.800519 1.160012 9.244871 32 H 3.327989 4.960922 5.978873 10.940286 2.140712 33 H 2.964862 2.720527 4.198850 9.370263 2.164795 34 H 3.992192 3.305066 3.917075 10.999653 2.197762 35 H 2.808718 5.334817 7.110642 9.347845 2.830131 36 H 4.068725 5.512463 6.830427 11.092190 2.771372 37 H 3.274939 6.411611 7.883671 10.194432 3.500355 38 H 3.769812 1.992221 4.082009 9.654124 1.934946 39 H 5.247364 3.538584 4.824857 11.464487 2.713655 40 H 7.577934 5.923263 5.389224 15.027887 4.725702 41 H 7.554956 5.217136 5.567845 13.930193 4.711450 42 H 6.376053 3.227751 2.152911 12.899004 3.925117 43 H 3.356780 7.350611 8.733143 7.730563 5.807934 44 H 7.162082 2.101103 2.150446 12.003038 4.923928 45 H 4.091018 8.431477 10.132196 5.633757 7.126279 46 H 2.472862 5.647954 7.818982 5.649815 4.745277 47 H 5.836532 9.803114 11.670623 3.492224 8.900446 48 H 4.856593 7.561727 9.750229 3.492463 7.155085 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075251 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836905 4.492092 17 C 3.567529 3.638138 1.394850 3.628839 4.912952 18 C 3.672840 4.412557 5.890416 4.293330 2.217687 19 C 4.447605 4.387822 2.448954 4.860086 5.831907 20 C 4.745067 4.797676 2.438531 4.689783 6.168931 21 C 4.829897 2.528359 3.456521 6.032870 5.414466 22 C 3.915445 4.551705 6.182252 4.770528 2.436298 23 C 5.075606 5.073069 2.792453 5.193319 6.529553 24 C 4.941178 5.524713 7.021459 5.352914 3.586029 25 C 5.612393 3.475239 4.082844 6.531302 6.171834 26 C 6.160102 6.704133 8.326890 6.588566 4.722487 27 C 5.226341 5.711791 7.009537 5.442699 4.126749 28 C 7.354073 7.817986 9.424764 7.674241 5.972527 29 C 6.587741 6.982287 8.278092 6.710602 5.511432 30 C 7.538602 7.939858 9.404343 7.728051 6.302940 31 C 8.919309 9.263558 10.706111 9.042055 7.720027 32 H 1.093349 2.820126 2.635362 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184543 2.624784 34 H 2.746593 1.088989 2.863068 4.224718 3.073237 35 H 2.167668 4.191980 3.541155 1.090550 2.755884 36 H 2.171105 4.245463 2.704034 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092470 2.726264 38 H 3.224551 2.424406 2.713393 3.781107 3.754940 39 H 3.755494 3.879915 2.130493 3.635170 4.939401 40 H 5.160323 5.068083 3.424301 5.640302 6.474510 41 H 5.626252 5.705573 3.422498 5.392886 7.024645 42 H 4.988226 2.864106 3.753024 6.272151 5.569768 43 H 4.950271 5.422277 7.181826 5.813753 3.495924 44 H 6.467461 4.458350 4.880801 7.254566 7.021087 45 H 6.338480 6.921577 8.607563 6.861616 4.845860 46 H 4.583629 5.064742 6.148607 4.728544 3.726974 47 H 8.289282 8.743599 10.415962 8.629996 6.866002 48 H 7.054994 7.381892 8.513967 7.065280 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630832 6.796949 0.000000 19 C 1.383873 2.783067 7.992579 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513232 4.145807 6.840015 4.232418 4.778895 22 C 6.655873 7.280910 1.367531 8.011352 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384966 24 C 7.900954 7.770105 1.475710 9.254442 9.142935 25 C 4.685384 4.171391 7.312126 5.296729 4.834321 26 C 9.124462 9.134624 2.509990 10.489717 10.501864 27 C 8.074402 7.529741 2.484105 9.380807 8.907822 28 C 10.313879 10.123489 3.780463 11.671809 11.503576 29 C 9.393266 8.695338 3.763727 10.681441 10.061753 30 C 10.435617 9.928701 4.269673 11.760279 11.305891 31 C 11.783392 11.148101 5.704806 13.093030 12.514819 32 H 2.751403 3.851860 4.310040 3.981759 4.822125 33 H 4.138311 4.472211 3.620785 5.461271 5.724144 34 H 2.923602 4.159668 4.700305 4.202385 5.157164 35 H 4.563402 3.834243 4.110420 5.585237 4.990125 36 H 3.374227 3.007344 5.356604 4.161310 3.855845 37 H 4.556249 4.632462 4.321526 5.524840 5.586087 38 H 3.997420 2.871698 4.913511 5.045305 4.186115 39 H 3.350879 1.082974 6.587735 3.866006 2.145302 40 H 2.151569 3.865455 8.647680 1.082442 3.410000 41 H 3.839308 2.163299 8.902259 3.399921 1.083116 42 H 3.414571 4.632652 7.091768 4.060832 5.146086 43 H 7.573205 8.317967 2.212405 8.918432 9.575398 44 H 5.569844 4.710394 8.037827 6.064785 5.264523 45 H 9.262234 9.535613 2.740301 10.628124 10.875716 46 H 7.297622 6.559061 2.673466 8.561849 7.928772 47 H 11.253138 11.158436 4.654719 12.618731 12.536243 48 H 9.718686 8.766117 4.630887 10.953002 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888667 0.000000 23 C 4.793280 8.844614 0.000000 24 C 7.844274 2.537824 9.783696 0.000000 25 C 2.091392 7.716381 5.337597 8.016553 0.000000 26 C 8.969988 3.031378 11.090905 1.400558 9.219873 27 C 7.913448 3.763513 9.722091 1.400302 7.723952 28 C 10.000688 4.411472 12.189547 2.421720 10.039170 29 C 9.061447 4.946475 10.952494 2.422072 8.679481 30 C 10.042813 5.207785 12.128156 2.794146 9.795067 31 C 11.274939 6.618958 13.399873 4.229301 10.875825 32 H 4.832797 4.220995 4.847029 5.694017 5.970492 33 H 3.238774 3.841946 6.110398 4.618992 3.884620 34 H 2.644440 4.520538 5.145935 5.959093 4.136296 35 H 6.343661 4.880915 5.734614 4.919099 6.513713 36 H 6.019743 5.791725 4.337028 6.413602 6.495812 37 H 6.910562 4.656842 5.955439 5.393375 7.551924 38 H 3.704341 5.656432 5.086930 5.589525 3.183997 39 H 4.594722 7.261951 3.369083 7.390200 4.181229 40 H 4.723385 8.516566 2.161418 9.974067 6.027750 41 H 5.582929 9.420942 2.144300 9.812214 5.307564 42 H 1.080323 6.936707 4.875467 8.215097 3.150750 43 H 7.627727 1.079889 9.814899 2.942623 8.521001 44 H 3.135670 8.553271 5.900970 8.606386 1.080418 45 H 9.185457 2.744345 11.344476 2.162237 9.660109 46 H 7.223657 4.025712 8.807944 2.146646 6.914962 47 H 10.900773 5.074522 13.184994 3.404342 11.001691 48 H 9.328905 5.884774 11.093805 3.405026 8.709056 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435155 32 H 6.803716 6.149692 8.073708 7.528162 8.391181 33 H 5.758937 4.830439 6.833869 6.069176 6.967549 34 H 7.025187 6.364610 8.232624 7.674802 8.519447 35 H 6.212852 4.763094 7.164329 5.943688 7.049506 36 H 7.669950 6.423727 8.739165 7.662468 8.737037 37 H 6.492284 5.654898 7.606801 6.901516 7.786411 38 H 6.949003 5.179092 7.790942 6.255642 7.490788 39 H 8.783245 6.971796 9.664349 8.044720 9.337190 40 H 11.151316 10.208009 12.382144 11.535905 12.559323 41 H 11.193964 9.449626 12.122900 10.524920 11.819779 42 H 9.272470 8.450234 10.385321 9.655813 10.560111 43 H 2.929254 4.299330 4.257651 5.299991 5.282687 44 H 9.813488 8.163228 10.525518 8.999681 10.154543 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282016 3.310863 0.000000 34 H 9.883800 2.593225 1.778188 0.000000 35 H 8.298846 3.058448 4.284844 4.731614 0.000000 36 H 10.024768 2.492397 4.744205 4.530224 1.775857 37 H 9.105290 2.474200 4.898338 4.856636 1.774408 38 H 8.657904 4.034870 2.573321 3.479223 3.482200 39 H 10.487610 4.308071 4.508498 4.616916 3.521175 40 H 13.918792 4.511528 6.141416 4.677858 6.460483 41 H 12.965137 5.798275 6.571212 6.156887 5.546347 42 H 11.840454 4.756657 3.631753 2.540474 6.742619 43 H 6.622561 5.156266 4.672191 5.294747 5.939022 44 H 11.140157 6.907509 4.774931 5.187967 7.120481 45 H 4.583584 6.827933 6.013161 7.077831 6.645006 46 H 4.597191 5.590503 4.285653 5.829722 3.961770 47 H 2.675919 8.947399 7.748245 9.090516 8.164326 48 H 2.675821 8.060439 6.520087 8.177899 6.189070 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980631 4.816082 0.000000 39 H 3.154547 4.693010 2.392686 0.000000 40 H 4.968662 6.177933 6.022874 4.948371 0.000000 41 H 4.521352 6.287885 4.732903 2.493789 4.298142 42 H 6.245760 7.042999 4.521812 5.253138 4.320214 43 H 6.830259 5.623418 6.644912 8.319744 9.356396 44 H 7.183582 8.308024 3.707793 4.555658 6.826762 45 H 7.949665 6.654832 7.500704 9.294893 11.201946 46 H 5.632578 5.100803 4.220665 5.945032 9.441365 47 H 9.706959 8.492628 8.837135 10.725145 13.291795 48 H 7.933060 7.349349 6.311214 8.010027 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040882 0.000000 43 H 10.464138 7.607811 0.000000 44 H 5.538023 4.166697 9.360878 0.000000 45 H 11.637436 9.366062 2.295014 10.335465 0.000000 46 H 8.426576 7.829702 4.766122 7.324117 4.295011 47 H 13.175879 11.238796 4.714298 11.498318 2.454711 48 H 10.460512 10.016813 6.315924 8.906061 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8565920655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8144775541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000427 -0.000003248 -0.000002287 2 9 0.000000388 -0.000002334 -0.000000290 3 9 -0.000000473 0.000002036 0.000000430 4 8 -0.000000353 0.000001681 0.000000553 5 7 0.000000109 -0.000000772 0.000003641 6 7 -0.000000218 -0.000000341 -0.000001459 7 7 -0.000000386 0.000000333 0.000004059 8 7 0.000000170 -0.000001098 0.000005471 9 7 -0.000000565 0.000001844 -0.000000536 10 6 -0.000000022 0.000000168 0.000000304 11 6 0.000000094 -0.000000447 -0.000001815 12 6 0.000000360 -0.000001378 0.000001450 13 6 -0.000000136 0.000000630 0.000000367 14 6 -0.000000313 0.000001179 -0.000003107 15 6 0.000000396 -0.000001369 -0.000002105 16 6 0.000000409 -0.000000453 -0.000000150 17 6 -0.000000528 0.000002497 0.000000492 18 6 0.000000364 -0.000001342 -0.000001732 19 6 -0.000000333 -0.000000179 -0.000000220 20 6 -0.000000396 0.000002923 0.000000672 21 6 0.000000580 -0.000001788 0.000004300 22 6 0.000000597 -0.000003585 -0.000002289 23 6 -0.000000082 0.000001566 0.000000747 24 6 0.000000120 -0.000000851 -0.000001606 25 6 0.000000386 0.000001150 0.000005873 26 6 0.000000220 -0.000001729 -0.000002178 27 6 -0.000000198 0.000000887 -0.000000794 28 6 0.000000024 -0.000001135 -0.000001872 29 6 -0.000000312 0.000001601 -0.000000536 30 6 -0.000000205 0.000000566 -0.000001021 31 6 0.000000149 0.000001564 -0.000001004 32 1 0.000000194 -0.000001441 -0.000002130 33 1 0.000000343 -0.000001520 0.000001645 34 1 0.000000450 -0.000002598 0.000001089 35 1 -0.000000475 0.000002206 -0.000002748 36 1 -0.000000415 0.000001754 -0.000003132 37 1 -0.000000211 0.000000691 -0.000004545 38 1 -0.000000251 0.000001865 0.000001965 39 1 -0.000000542 0.000003469 0.000000855 40 1 0.000000273 -0.000001186 -0.000000132 41 1 -0.000000743 0.000004294 0.000001001 42 1 0.000000542 -0.000002901 0.000003834 43 1 0.000000777 -0.000004500 -0.000002393 44 1 -0.000000190 0.000001699 0.000006706 45 1 0.000000500 -0.000003180 -0.000002645 46 1 -0.000000326 0.000001689 -0.000000486 47 1 0.000000312 -0.000001896 -0.000002212 48 1 -0.000000514 0.000002979 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000077 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -2.46D-11 DEPred=-2.57D-11 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00161 0.00320 0.00351 0.00521 0.00572 Eigenvalues --- 0.00769 0.00927 0.01151 0.01353 0.01479 Eigenvalues --- 0.01668 0.01841 0.01905 0.02088 0.02102 Eigenvalues --- 0.02151 0.02159 0.02176 0.02192 0.02200 Eigenvalues --- 0.02208 0.02210 0.02216 0.02222 0.02247 Eigenvalues --- 0.02257 0.02276 0.02287 0.02309 0.02467 Eigenvalues --- 0.02492 0.02513 0.02679 0.02840 0.03880 Eigenvalues --- 0.04922 0.05104 0.05353 0.05592 0.05611 Eigenvalues --- 0.05693 0.05954 0.06392 0.06551 0.07052 Eigenvalues --- 0.07572 0.08296 0.08502 0.09316 0.12568 Eigenvalues --- 0.14476 0.15214 0.15529 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16019 Eigenvalues --- 0.16029 0.16062 0.16215 0.16334 0.17179 Eigenvalues --- 0.17403 0.19220 0.20181 0.21914 0.22205 Eigenvalues --- 0.22616 0.22874 0.23247 0.23803 0.24043 Eigenvalues --- 0.24102 0.24687 0.24739 0.24993 0.25002 Eigenvalues --- 0.25160 0.25383 0.25848 0.26510 0.27292 Eigenvalues --- 0.27995 0.28885 0.29356 0.30303 0.31833 Eigenvalues --- 0.32296 0.32820 0.33396 0.34508 0.34518 Eigenvalues --- 0.34553 0.34623 0.34744 0.34903 0.35036 Eigenvalues --- 0.35423 0.35487 0.35505 0.35558 0.35637 Eigenvalues --- 0.35721 0.35754 0.35981 0.36071 0.36214 Eigenvalues --- 0.36332 0.40398 0.41662 0.41990 0.42711 Eigenvalues --- 0.43074 0.43598 0.43999 0.45497 0.46166 Eigenvalues --- 0.46472 0.46849 0.47522 0.47588 0.47797 Eigenvalues --- 0.48067 0.48736 0.49369 0.49943 0.51913 Eigenvalues --- 0.52766 0.53606 0.54708 0.56380 0.61114 Eigenvalues --- 0.64925 0.66338 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.16251390D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60530275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 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-3.13070 D102 0.02393 -0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.035782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763645 -1.700297 2.596329 2 9 0 -3.549659 -1.001979 1.765925 3 9 0 -6.991694 -0.957348 -1.399714 4 8 0 -0.814811 0.237164 -1.265045 5 7 0 -2.120097 2.019278 0.700906 6 7 0 1.556019 -1.052319 0.249759 7 7 0 -1.849514 2.725929 -0.421300 8 7 0 -3.659708 3.572205 0.623164 9 7 0 8.633973 0.988805 -1.670950 10 6 0 -1.514322 -0.222084 -0.134164 11 6 0 -0.878582 -1.580394 0.289274 12 6 0 -1.368052 0.817733 1.004606 13 6 0 -2.998791 -0.433058 -0.467714 14 6 0 -0.819063 -2.561688 -0.885878 15 6 0 0.489749 -1.407749 0.898009 16 6 0 -3.943012 -0.807262 0.486965 17 6 0 -3.470918 -0.246542 -1.766911 18 6 0 2.659370 -0.983865 1.074638 19 6 0 -5.286036 -0.989769 0.207532 20 6 0 -4.810014 -0.418973 -2.100413 21 6 0 -3.204847 2.529828 1.300428 22 6 0 2.418032 -1.299678 2.383133 23 6 0 -5.695236 -0.787690 -1.101132 24 6 0 3.954492 -0.573914 0.498165 25 6 0 -2.799894 3.644692 -0.422075 26 6 0 5.152637 -0.726749 1.207143 27 6 0 3.991138 -0.017059 -0.786131 28 6 0 6.358193 -0.324447 0.655374 29 6 0 5.191268 0.386747 -1.349522 30 6 0 6.380405 0.235389 -0.627546 31 6 0 7.626691 0.651766 -1.204670 32 1 0 -1.529846 -1.997153 1.062306 33 1 0 -0.314027 1.082034 1.108778 34 1 0 -1.736526 0.429526 1.952984 35 1 0 -0.160768 -2.178945 -1.666554 36 1 0 -1.815340 -2.714748 -1.307418 37 1 0 -0.436310 -3.526762 -0.545844 38 1 0 -1.013348 1.183830 -1.365604 39 1 0 -2.758267 0.035186 -2.532149 40 1 0 -5.982870 -1.277149 0.984395 41 1 0 -5.163856 -0.271746 -3.113459 42 1 0 -3.614372 2.120771 2.212600 43 1 0 3.102986 -1.306456 3.217970 44 1 0 -2.867317 4.390600 -1.200778 45 1 0 5.153033 -1.174204 2.194756 46 1 0 3.064953 0.097400 -1.336542 47 1 0 7.281100 -0.447590 1.210393 48 1 0 5.211011 0.819548 -2.343247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599510 4.266339 6.292764 0.000000 5 N 5.073839 3.507978 6.083203 2.957138 0.000000 6 N 2.560102 5.326278 8.705928 3.094872 4.811660 7 N 5.960384 4.644539 6.400456 2.824264 1.353484 8 N 7.159519 4.716055 5.975869 4.772973 2.188156 9 N 9.347887 12.814687 15.748732 9.487320 11.060633 10 C 3.850953 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106399 6.372677 2.392382 3.829941 12 C 3.663085 2.941151 6.368439 2.407167 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855124 14 C 3.920807 4.113502 6.398383 2.824422 5.019544 15 C 1.744963 4.151474 7.839284 3.014369 4.312153 16 C 5.234458 1.352176 3.588390 3.734436 3.370181 17 C 6.251624 3.613560 3.610532 2.746042 3.612310 18 C 2.534283 6.247419 9.963241 4.362908 5.657018 19 C 6.542924 2.333184 2.343834 4.864741 4.395561 20 C 7.400463 4.108158 2.353839 4.134005 4.585642 21 C 5.943253 3.579001 5.813034 4.189300 1.340436 22 C 1.715500 6.006904 10.147417 5.111004 5.868558 23 C 7.498081 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622515 11.116112 5.149078 6.608054 25 C 7.097781 5.190476 6.301249 4.032667 2.089301 26 C 4.705410 8.724560 12.423110 6.530795 7.790354 27 C 4.969007 8.021637 11.040074 4.836438 6.610987 28 C 6.079410 9.992892 13.521961 7.446838 8.796393 29 C 6.287236 9.382877 12.256985 6.008536 7.766948 30 C 6.759308 10.289118 13.447375 7.223402 8.786671 31 C 8.190311 11.682042 14.707974 8.451893 10.025029 32 H 2.775149 2.359045 6.080668 3.304544 4.075626 33 H 3.334000 3.904391 7.419087 2.568974 2.075254 34 H 3.346774 2.317682 6.385984 3.352949 2.059646 35 H 4.388146 4.965052 6.944426 2.535068 5.202780 36 H 4.787433 3.922611 5.467323 3.117152 5.151431 37 H 3.827417 4.627282 7.092534 3.850669 5.928582 38 H 5.212755 4.584442 6.350309 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328813 3.846626 40 H 6.949306 2.570413 2.608443 5.836263 5.086041 41 H 8.353305 5.191075 2.597685 4.752874 5.390977 42 H 5.823645 3.155198 5.824941 4.845568 2.127998 43 H 2.452358 6.816071 11.106190 6.150555 6.684065 44 H 8.043689 6.192481 6.756523 4.633351 3.130161 45 H 4.439004 8.714952 12.667345 7.041118 8.082595 46 H 4.898490 7.388303 10.112005 3.882939 5.893179 47 H 6.779919 10.859157 14.518442 8.493554 9.732806 48 H 7.108312 9.846451 12.367443 6.149165 8.028162 6 7 8 9 10 6 N 0.000000 7 N 5.130608 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612669 10.699660 12.769945 0.000000 10 C 3.203698 2.980870 4.424122 10.335176 0.000000 11 C 2.491527 4.471247 5.864762 10.046490 1.558355 12 C 3.552053 2.430273 3.603374 10.355113 1.549004 13 C 4.652370 3.361874 4.203446 11.780945 1.536038 14 C 3.034614 5.407084 6.926118 10.128289 2.553860 15 C 1.297494 4.929505 6.487948 8.869690 2.547053 16 C 5.509598 4.206081 4.390734 12.886544 2.574251 17 C 5.475978 3.643516 4.508984 12.168142 2.548477 18 C 1.379310 6.027474 7.803355 6.864805 4.411487 19 C 6.842472 5.100150 4.860998 14.184855 3.864185 20 C 6.815483 4.634047 4.966949 13.524313 3.842718 21 C 6.049920 2.199939 1.323682 12.302906 3.533971 22 C 2.314204 6.502485 7.985716 7.765994 4.791805 23 C 7.380761 5.253310 5.111287 14.450150 4.328392 24 C 2.458302 6.739500 8.670753 5.389313 5.516480 25 C 6.441060 1.321873 1.355381 11.804522 4.085040 26 C 3.736073 7.975145 9.822396 4.831795 6.819248 27 C 2.841590 6.462995 8.567635 4.832244 5.547719 28 C 4.873930 8.822158 10.749106 3.509357 7.912669 29 C 4.224174 7.477031 9.611369 3.509701 6.841982 30 C 5.069768 8.600982 10.653754 2.595168 7.923347 31 C 6.470883 9.732127 11.800540 1.160012 9.244876 32 H 3.327989 4.960925 5.978871 10.940286 2.140712 33 H 2.964869 2.720524 4.198852 9.370287 2.164795 34 H 3.992203 3.305066 3.917076 10.999678 2.197761 35 H 2.808719 5.334821 7.110634 9.347841 2.830130 36 H 4.068726 5.512471 6.830419 11.092186 2.771373 37 H 3.274939 6.411615 7.883667 10.194422 3.500355 38 H 3.769803 1.992223 4.082003 9.654123 1.934946 39 H 5.247356 3.538589 4.824842 11.464475 2.713655 40 H 7.577934 5.923280 5.389231 15.027891 4.725702 41 H 7.554948 5.217148 5.567833 13.930179 4.711450 42 H 6.376063 3.227750 2.152911 12.899041 3.925109 43 H 3.356780 7.350624 8.733177 7.730562 5.807942 44 H 7.162075 2.101104 2.150446 12.003039 4.923933 45 H 4.091012 8.431515 10.132260 5.633758 7.126291 46 H 2.472870 5.647904 7.818938 5.649815 4.745266 47 H 5.836528 9.803150 11.670684 3.492224 8.900457 48 H 4.856597 7.561692 9.750199 3.492463 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507545 2.900958 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672839 4.412572 5.890418 4.293326 2.217686 19 C 4.447604 4.387823 2.448954 4.860074 5.831909 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456513 6.032863 5.414471 22 C 3.915445 4.551724 6.182259 4.770523 2.436298 23 C 5.075605 5.073070 2.792453 5.193309 6.529554 24 C 4.941178 5.524729 7.021460 5.352910 3.586028 25 C 5.612396 3.475239 4.082853 6.531306 6.171834 26 C 6.160097 6.704165 8.326895 6.588547 4.722484 27 C 5.226345 5.711789 7.009533 5.442713 4.126751 28 C 7.354070 7.818017 9.424769 7.674224 5.972524 29 C 6.587744 6.982288 8.278088 6.710612 5.511433 30 C 7.538602 7.939876 9.404344 7.728047 6.302940 31 C 8.919309 9.263576 10.706112 9.042051 7.720026 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746594 1.088989 2.863065 4.224717 3.073247 35 H 2.167668 4.191982 3.541146 1.090550 2.755885 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726263 38 H 3.224550 2.424405 2.713396 3.781109 3.754934 39 H 3.755495 3.879912 2.130492 3.635172 4.939398 40 H 5.160321 5.068085 3.424301 5.640289 6.474513 41 H 5.626253 5.705572 3.422498 5.392881 7.024644 42 H 4.988222 2.864107 3.753008 6.272139 5.569776 43 H 4.950271 5.422300 7.181836 5.813746 3.495925 44 H 6.467464 4.458351 4.880814 7.254572 7.021086 45 H 6.338472 6.921619 8.607571 6.861585 4.845855 46 H 4.583638 5.064720 6.148597 4.728576 3.726978 47 H 8.289277 8.743638 10.415969 8.629971 6.865999 48 H 7.055000 7.381883 8.513959 7.065301 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796947 0.000000 19 C 1.383873 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513229 4.145793 6.840034 4.232414 4.778881 22 C 6.655885 7.280913 1.367531 8.011364 8.551168 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900959 7.770100 1.475710 9.254446 9.142930 25 C 4.685399 4.171398 7.312131 5.296748 4.834333 26 C 9.124472 9.134622 2.509989 10.489724 10.501860 27 C 8.074400 7.529733 2.484105 9.380805 8.907814 28 C 10.313889 10.123486 3.780463 11.671816 11.503571 29 C 9.393265 8.695329 3.763726 10.681438 10.061743 30 C 10.435622 9.928695 4.269673 11.760281 11.305883 31 C 11.783397 11.148095 5.704806 13.093032 12.514810 32 H 2.751405 3.851866 4.310039 3.981762 4.822130 33 H 4.138312 4.472211 3.620800 5.461272 5.724144 34 H 2.923600 4.159664 4.700326 4.202383 5.157161 35 H 4.563391 3.834234 4.110418 5.585223 4.990112 36 H 3.374212 3.007343 5.356601 4.161293 3.855839 37 H 4.556241 4.632461 4.321519 5.524831 5.586083 38 H 3.997423 2.871700 4.913507 5.045310 4.186119 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414556 4.632630 7.091795 4.060815 5.146061 43 H 7.573221 8.317973 2.212404 8.918448 9.575405 44 H 5.569862 4.710407 8.037827 6.064809 5.264543 45 H 9.262248 9.535612 2.740300 10.628134 10.875713 46 H 7.297614 6.559050 2.673466 8.561841 7.928761 47 H 11.253151 11.158434 4.654718 12.618740 12.536239 48 H 9.718681 8.766106 4.630886 10.952996 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888697 0.000000 23 C 4.793271 8.844622 0.000000 24 C 7.844296 2.537824 9.783695 0.000000 25 C 2.091393 7.716394 5.337615 8.016558 0.000000 26 C 8.970036 3.031381 11.090906 1.400558 9.219903 27 C 7.913442 3.763510 9.722085 1.400302 7.723928 28 C 10.000736 4.411473 12.189547 2.421720 10.039199 29 C 9.061445 4.946472 10.952487 2.422072 8.679461 30 C 10.042838 5.207785 12.128152 2.794146 9.795073 31 C 11.274966 6.618958 13.399869 4.229301 10.875833 32 H 4.832793 4.220994 4.847034 5.694017 5.970496 33 H 3.238778 3.841963 6.110399 4.619011 3.884619 34 H 2.644441 4.520566 5.145932 5.959116 4.136297 35 H 6.343654 4.880911 5.734599 4.919096 6.513714 36 H 6.019732 5.791720 4.337015 6.413599 6.495818 37 H 6.910557 4.656831 5.955431 5.393367 7.551927 38 H 3.704336 5.656431 5.086935 5.589520 3.183997 39 H 4.594705 7.261951 3.369083 7.390192 4.181230 40 H 4.723385 8.516579 2.161418 9.974072 6.027771 41 H 5.582913 9.420944 2.144300 9.812206 5.307574 42 H 1.080323 6.936746 4.875445 8.215127 3.150750 43 H 7.627766 1.079889 9.814910 2.942622 8.521021 44 H 3.135670 8.553280 5.900995 8.606386 1.080418 45 H 9.185523 2.744351 11.344479 2.162237 9.660156 46 H 7.223622 4.025707 8.807935 2.146646 6.914909 47 H 10.900835 5.074525 13.184995 3.404342 11.001734 48 H 9.328885 5.884771 11.093795 3.405026 8.709016 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149696 8.073704 7.528165 8.391181 33 H 5.758975 4.830438 6.833907 6.069179 6.967571 34 H 7.025227 6.364614 8.232662 7.674810 8.519471 35 H 6.212833 4.763111 7.164312 5.943701 7.049503 36 H 7.669932 6.423741 8.739149 7.662480 8.737034 37 H 6.492255 5.654914 7.606774 6.901528 7.786402 38 H 6.949009 5.179074 7.790948 6.255627 7.490785 39 H 8.783238 6.971784 9.664341 8.044707 9.337179 40 H 11.151326 10.208008 12.382154 11.535904 12.559327 41 H 11.193956 9.449615 12.122891 10.524907 11.819767 42 H 9.272527 8.450235 10.385378 9.655819 10.560145 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813512 8.163197 10.525540 8.999653 10.154543 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282039 3.310856 0.000000 34 H 9.883825 2.593220 1.778188 0.000000 35 H 8.298843 3.058448 4.284851 4.731616 0.000000 36 H 10.024765 2.492397 4.744207 4.530219 1.775857 37 H 9.105281 2.474201 4.898339 4.856636 1.774408 38 H 8.657903 4.034869 2.573321 3.479222 3.482201 39 H 10.487599 4.308077 4.508498 4.616912 3.521169 40 H 13.918796 4.511529 6.141417 4.677857 6.460467 41 H 12.965124 5.798281 6.571213 6.156883 5.546334 42 H 11.840490 4.756650 3.631759 2.540476 6.742609 43 H 6.622559 5.156266 4.672211 5.294780 5.939016 44 H 11.140157 6.907515 4.774929 5.187968 7.120483 45 H 4.583584 6.827925 6.013210 7.077882 6.644976 46 H 4.597191 5.590510 4.285627 5.829707 3.961810 47 H 2.675919 8.947393 7.748292 9.090563 8.164301 48 H 2.675821 8.060444 6.520079 8.177896 6.189094 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816083 0.000000 39 H 3.154554 4.693013 2.392687 0.000000 40 H 4.968642 6.177922 6.022878 4.948371 0.000000 41 H 4.521349 6.287882 4.732907 2.493789 4.298143 42 H 6.245741 7.042990 4.521806 5.253116 4.320201 43 H 6.830253 5.623404 6.644915 8.319745 9.356414 44 H 7.183592 8.308029 3.707794 4.555664 6.826788 45 H 7.949636 6.654785 7.500716 9.294887 11.201960 46 H 5.632609 5.100843 4.220630 5.945018 9.441358 47 H 9.706935 8.492590 8.837147 10.725138 13.291807 48 H 7.933082 7.349375 6.311192 8.010013 11.864751 41 42 43 44 45 41 H 0.000000 42 H 6.040856 0.000000 43 H 10.464143 7.607860 0.000000 44 H 5.538042 4.166697 9.360892 0.000000 45 H 11.637429 9.366139 2.295028 10.335507 0.000000 46 H 8.426565 7.829676 4.766114 7.324058 4.295010 47 H 13.175869 11.238870 4.714303 11.498356 2.454711 48 H 10.460498 10.016802 6.315917 8.906011 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559153123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138008044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1455 421. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003899 -0.000002397 2 9 0.000000432 -0.000002292 -0.000000395 3 9 -0.000000367 0.000002058 0.000000481 4 8 -0.000000318 0.000001884 0.000000643 5 7 0.000000021 -0.000000956 0.000003158 6 7 0.000000003 -0.000000652 -0.000001636 7 7 0.000000425 0.000001061 0.000004051 8 7 0.000000720 -0.000000662 0.000006222 9 7 -0.000000417 0.000001935 -0.000000552 10 6 -0.000000031 0.000000107 0.000000103 11 6 -0.000000060 -0.000000196 -0.000001818 12 6 0.000000383 -0.000001644 0.000001489 13 6 -0.000000106 0.000000761 0.000000427 14 6 -0.000000243 0.000001154 -0.000003092 15 6 0.000000332 -0.000001035 -0.000001932 16 6 0.000000190 -0.000000590 0.000000092 17 6 -0.000000534 0.000002456 0.000000424 18 6 0.000000272 -0.000001661 -0.000001844 19 6 -0.000000100 -0.000000156 -0.000000060 20 6 -0.000000469 0.000002937 0.000000712 21 6 -0.000000106 -0.000001480 0.000004414 22 6 0.000000454 -0.000003065 -0.000002146 23 6 -0.000000234 0.000001609 0.000000435 24 6 0.000000135 -0.000000870 -0.000001582 25 6 -0.000000260 -0.000000049 0.000005406 26 6 0.000000237 -0.000001809 -0.000002107 27 6 -0.000000195 0.000000907 -0.000000816 28 6 0.000000095 -0.000001052 -0.000001862 29 6 -0.000000227 0.000001581 -0.000000609 30 6 -0.000000165 0.000000610 -0.000001055 31 6 -0.000000158 0.000001408 -0.000000922 32 1 0.000000139 -0.000001447 -0.000002148 33 1 0.000000307 -0.000001459 0.000001613 34 1 0.000000441 -0.000002635 0.000001194 35 1 -0.000000459 0.000002218 -0.000002747 36 1 -0.000000390 0.000001760 -0.000003091 37 1 -0.000000208 0.000000716 -0.000004526 38 1 -0.000000233 0.000001857 0.000001948 39 1 -0.000000625 0.000003436 0.000000830 40 1 0.000000234 -0.000001170 -0.000000155 41 1 -0.000000723 0.000004303 0.000001020 42 1 0.000000621 -0.000002910 0.000003822 43 1 0.000000729 -0.000004372 -0.000002359 44 1 -0.000000141 0.000001651 0.000006728 45 1 0.000000486 -0.000003071 -0.000002640 46 1 -0.000000323 0.000001624 -0.000000513 47 1 0.000000293 -0.000001820 -0.000002180 48 1 -0.000000522 0.000002923 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000103 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -1.50D-11 DEPred=-2.04D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00321 0.00359 0.00515 0.00576 Eigenvalues --- 0.00795 0.00914 0.01134 0.01374 0.01489 Eigenvalues --- 0.01680 0.01830 0.01905 0.02087 0.02102 Eigenvalues --- 0.02151 0.02160 0.02168 0.02192 0.02199 Eigenvalues --- 0.02208 0.02213 0.02216 0.02229 0.02248 Eigenvalues --- 0.02256 0.02276 0.02287 0.02308 0.02457 Eigenvalues --- 0.02498 0.02511 0.02727 0.02947 0.03880 Eigenvalues --- 0.04927 0.05108 0.05333 0.05569 0.05610 Eigenvalues --- 0.05689 0.05976 0.06376 0.06516 0.06978 Eigenvalues --- 0.07632 0.08374 0.08443 0.09329 0.12509 Eigenvalues --- 0.14746 0.15149 0.15560 0.15933 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16030 0.16063 0.16182 0.16337 0.17161 Eigenvalues --- 0.17451 0.19095 0.19736 0.21955 0.22192 Eigenvalues --- 0.22777 0.22926 0.23244 0.23824 0.23979 Eigenvalues --- 0.24160 0.24689 0.24833 0.24961 0.25031 Eigenvalues --- 0.25170 0.25456 0.25856 0.26519 0.27223 Eigenvalues --- 0.28001 0.28843 0.29340 0.30612 0.31873 Eigenvalues --- 0.32477 0.32700 0.33050 0.34511 0.34534 Eigenvalues --- 0.34559 0.34654 0.34774 0.34902 0.35046 Eigenvalues --- 0.35415 0.35488 0.35511 0.35563 0.35644 Eigenvalues --- 0.35726 0.35773 0.35990 0.36086 0.36194 Eigenvalues --- 0.36304 0.40339 0.41625 0.41985 0.42704 Eigenvalues --- 0.43197 0.43594 0.44136 0.45437 0.46054 Eigenvalues --- 0.46453 0.46849 0.47519 0.47596 0.47767 Eigenvalues --- 0.48105 0.48877 0.49390 0.50017 0.52052 Eigenvalues --- 0.52754 0.53643 0.54599 0.56368 0.61013 Eigenvalues --- 0.64802 0.66213 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.51725973D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04946966D-03 Quartic linear search produced a step of -0.29746. Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 -0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 -0.00000 -0.00000 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-0.00000 1.92094 A58 2.11081 0.00000 -0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 -0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 -0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 -0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 -0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 -0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 -0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 -0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08849 A76 2.09895 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D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00001 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 -0.00001 -0.00001 -0.92187 D31 1.24999 0.00000 0.00000 -0.00001 -0.00001 1.24999 D32 -2.98756 -0.00000 0.00000 -0.00001 -0.00001 -2.98757 D33 -2.99270 0.00000 0.00000 -0.00001 -0.00001 -2.99270 D34 -0.82084 0.00000 0.00000 -0.00001 -0.00001 -0.82084 D35 1.22479 0.00000 0.00000 -0.00001 -0.00001 1.22478 D36 1.17418 0.00000 0.00000 -0.00001 -0.00000 1.17417 D37 -2.93715 0.00000 0.00000 -0.00001 -0.00000 -2.93715 D38 -0.89152 0.00000 0.00000 -0.00001 -0.00001 -0.89152 D39 1.22985 -0.00000 0.00000 -0.00000 -0.00000 1.22984 D40 -0.85431 0.00000 0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96154 0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 0.00000 0.00000 -0.00000 -0.00000 -2.99851 D43 1.20052 0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D45 -0.88825 0.00000 0.00000 -0.00000 -0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 -0.00000 -0.00000 -2.97241 D47 1.20355 0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07216 0.00000 0.00000 -0.00001 -0.00001 -3.07216 D49 0.06285 0.00000 0.00000 -0.00001 -0.00001 0.06284 D50 1.14811 -0.00000 0.00000 -0.00001 -0.00001 1.14810 D51 -2.00007 -0.00000 0.00000 -0.00001 -0.00001 -2.00008 D52 -0.97060 0.00000 0.00000 -0.00001 -0.00001 -0.97061 D53 2.16440 0.00000 0.00000 -0.00001 -0.00001 2.16439 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00001 1.11856 D55 -0.98386 -0.00000 0.00000 -0.00001 -0.00001 -0.98386 D56 -3.07145 -0.00000 0.00000 -0.00001 -0.00001 -3.07146 D57 -1.07271 0.00000 0.00000 -0.00001 -0.00001 -1.07272 D58 3.10805 0.00000 0.00000 -0.00001 -0.00001 3.10805 D59 1.02046 0.00000 0.00000 -0.00001 -0.00001 1.02045 D60 -3.12422 -0.00000 0.00000 -0.00001 -0.00001 -3.12423 D61 1.05654 -0.00000 0.00000 -0.00001 -0.00001 1.05653 D62 -1.03106 -0.00000 0.00000 -0.00001 -0.00001 -1.03106 D63 1.92986 -0.00000 -0.00000 -0.00001 -0.00001 1.92985 D64 -1.22260 -0.00000 -0.00000 -0.00000 -0.00000 -1.22260 D65 -2.17092 -0.00000 -0.00000 -0.00001 -0.00001 -2.17093 D66 0.95981 0.00000 -0.00000 -0.00000 -0.00000 0.95981 D67 -0.10487 -0.00000 -0.00000 -0.00000 -0.00001 -0.10488 D68 3.02586 0.00000 -0.00000 -0.00000 -0.00000 3.02586 D69 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D70 3.13075 -0.00000 -0.00000 -0.00000 -0.00000 3.13075 D71 -3.13995 0.00000 -0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D74 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00045 D82 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00671 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00411 -0.00000 -0.00000 0.00000 -0.00000 0.00411 D89 -2.92617 -0.00000 -0.00001 0.00002 0.00001 -2.92616 D90 0.21704 -0.00000 -0.00001 0.00002 0.00001 0.21705 D91 0.23005 -0.00000 -0.00001 0.00002 0.00001 0.23006 D92 -2.90993 -0.00000 -0.00001 0.00002 0.00001 -2.90992 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 -0.00000 0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.730020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700288 2.596332 2 9 0 -3.549658 -1.001999 1.765920 3 9 0 -6.991694 -0.957337 -1.399719 4 8 0 -0.814808 0.237161 -1.265041 5 7 0 -2.120094 2.019273 0.700908 6 7 0 1.556020 -1.052330 0.249757 7 7 0 -1.849498 2.725928 -0.421293 8 7 0 -3.659700 3.572204 0.623158 9 7 0 8.633969 0.988808 -1.670955 10 6 0 -1.514322 -0.222090 -0.134162 11 6 0 -0.878583 -1.580400 0.289277 12 6 0 -1.368053 0.817726 1.004610 13 6 0 -2.998790 -0.433060 -0.467715 14 6 0 -0.819069 -2.561697 -0.885872 15 6 0 0.489749 -1.407754 0.898009 16 6 0 -3.943012 -0.807271 0.486961 17 6 0 -3.470918 -0.246532 -1.766911 18 6 0 2.659369 -0.983863 1.074638 19 6 0 -5.286036 -0.989775 0.207527 20 6 0 -4.810013 -0.418959 -2.100413 21 6 0 -3.204849 2.529823 1.300422 22 6 0 2.418029 -1.299661 2.383136 23 6 0 -5.695235 -0.787683 -1.101135 24 6 0 3.954490 -0.573913 0.498163 25 6 0 -2.799879 3.644691 -0.422075 26 6 0 5.152636 -0.726746 1.207141 27 6 0 3.991135 -0.017058 -0.786133 28 6 0 6.358191 -0.324443 0.655372 29 6 0 5.191265 0.386747 -1.349525 30 6 0 6.380402 0.235391 -0.627549 31 6 0 7.626688 0.651769 -1.204674 32 1 0 -1.529846 -1.997155 1.062312 33 1 0 -0.314028 1.082024 1.108786 34 1 0 -1.736532 0.429518 1.952985 35 1 0 -0.160780 -2.178955 -1.666554 36 1 0 -1.815347 -2.714762 -1.307406 37 1 0 -0.436310 -3.526769 -0.545838 38 1 0 -1.013335 1.183830 -1.365593 39 1 0 -2.758266 0.035203 -2.532146 40 1 0 -5.982869 -1.277161 0.984388 41 1 0 -5.163856 -0.271721 -3.113457 42 1 0 -3.614382 2.120764 2.212590 43 1 0 3.102981 -1.306424 3.217975 44 1 0 -2.867294 4.390601 -1.200775 45 1 0 5.153032 -1.174200 2.194754 46 1 0 3.064950 0.097398 -1.336544 47 1 0 7.281098 -0.447583 1.210391 48 1 0 5.211008 0.819546 -2.343251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755894 4.676631 0.000000 4 O 4.599503 4.266339 6.292764 0.000000 5 N 5.073827 3.507989 6.083201 2.957136 0.000000 6 N 2.560102 5.326277 8.705930 3.094871 4.811663 7 N 5.960366 4.644554 6.400464 2.824262 1.353484 8 N 7.159508 4.716073 5.975865 4.772967 2.188155 9 N 9.347887 12.814687 15.748727 9.487314 11.060627 10 C 3.850948 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106391 6.372680 2.392384 3.829940 12 C 3.663074 2.941154 6.368436 2.407167 1.449661 13 C 5.014994 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113487 6.398384 2.824428 5.019545 15 C 1.744963 4.151472 7.839287 3.014366 4.312151 16 C 5.234457 1.352176 3.588391 3.734436 3.370186 17 C 6.251625 3.613561 3.610532 2.746043 3.612302 18 C 2.534283 6.247417 9.963241 4.362901 5.657011 19 C 6.542924 2.333184 2.343834 4.864741 4.395564 20 C 7.400465 4.108158 2.353839 4.134006 4.585634 21 C 5.943245 3.579015 5.813024 4.189295 1.340436 22 C 1.715501 6.006900 10.147417 5.110994 5.868541 23 C 7.498082 3.587400 1.341171 4.989563 4.889581 24 C 3.981524 7.622513 11.116111 5.149071 6.608048 25 C 7.097765 5.190492 6.301251 4.032661 2.089301 26 C 4.705410 8.724558 12.423109 6.530788 7.790347 27 C 4.969007 8.021636 11.040070 4.836432 6.610980 28 C 6.079410 9.992891 13.521959 7.446831 8.796385 29 C 6.287236 9.382876 12.256981 6.008530 7.766943 30 C 6.759307 10.289117 13.447372 7.223396 8.786665 31 C 8.190311 11.682041 14.707970 8.451888 10.025023 32 H 2.775148 2.359034 6.080675 3.304546 4.075623 33 H 3.333982 3.904392 7.419085 2.568975 2.075253 34 H 3.346767 2.317684 6.385978 3.352950 2.059646 35 H 4.388153 4.965037 6.944418 2.535070 5.202779 36 H 4.787434 3.922591 5.467324 3.117166 5.151435 37 H 3.827422 4.627270 7.092543 3.850673 5.928583 38 H 5.212739 4.584447 6.350318 0.972474 2.488636 39 H 6.458875 4.491710 4.493266 2.328813 3.846613 40 H 6.949305 2.570413 2.608444 5.836263 5.086047 41 H 8.353308 5.191075 2.597684 4.752874 5.390966 42 H 5.823642 3.155210 5.824923 4.845564 2.127999 43 H 2.452359 6.816065 11.106189 6.150542 6.684041 44 H 8.043673 6.192499 6.756531 4.633346 3.130160 45 H 4.439004 8.714951 12.667345 7.041111 8.082587 46 H 4.898490 7.388302 10.112001 3.882933 5.893174 47 H 6.779919 10.859156 14.518440 8.493546 9.732798 48 H 7.108311 9.846450 12.367437 6.149160 8.028157 6 7 8 9 10 6 N 0.000000 7 N 5.130604 0.000000 8 N 6.980650 2.254749 0.000000 9 N 7.612670 10.699642 12.769933 0.000000 10 C 3.203699 2.980872 4.424121 10.335173 0.000000 11 C 2.491527 4.471247 5.864760 10.046491 1.558355 12 C 3.552058 2.430273 3.603373 10.355113 1.549003 13 C 4.652371 3.361880 4.203445 11.780942 1.536038 14 C 3.034615 5.407088 6.926117 10.128295 2.553861 15 C 1.297494 4.929500 6.487947 8.869690 2.547053 16 C 5.509598 4.206093 4.390742 12.886541 2.574251 17 C 5.475981 3.643515 4.508969 12.168137 2.548477 18 C 1.379310 6.027458 7.803346 6.864805 4.411484 19 C 6.842473 5.100162 4.861005 14.184852 3.864185 20 C 6.815485 4.634048 4.966934 13.524308 3.842718 21 C 6.049925 2.199940 1.323682 12.302903 3.533969 22 C 2.314204 6.502459 7.985698 7.765994 4.791798 23 C 7.380762 5.253318 5.111282 14.450146 4.328392 24 C 2.458302 6.739483 8.670743 5.389313 5.516477 25 C 6.441057 1.321873 1.355381 11.804503 4.085039 26 C 3.736072 7.975127 9.822386 4.831795 6.819244 27 C 2.841591 6.462978 8.567624 4.832244 5.547716 28 C 4.873929 8.822138 10.749094 3.509358 7.912666 29 C 4.224175 7.477014 9.611358 3.509702 6.841979 30 C 5.069769 8.600964 10.653743 2.595168 7.923344 31 C 6.470884 9.732108 11.800528 1.160012 9.244873 32 H 3.327988 4.960925 5.978870 10.940286 2.140712 33 H 2.964875 2.720520 4.198851 9.370289 2.164795 34 H 3.992212 3.305066 3.917077 10.999684 2.197761 35 H 2.808724 5.334822 7.110629 9.347853 2.830127 36 H 4.068728 5.512483 6.830421 11.092196 2.771377 37 H 3.274934 6.411617 7.883667 10.194424 3.500356 38 H 3.769795 1.992219 4.081998 9.654106 1.934947 39 H 5.247359 3.538581 4.824821 11.464469 2.713655 40 H 7.577934 5.923295 5.389243 15.027888 4.725701 41 H 7.554951 5.217146 5.567813 13.930173 4.711450 42 H 6.376072 3.227751 2.152911 12.899044 3.925107 43 H 3.356780 7.350591 8.733152 7.730560 5.807933 44 H 7.162070 2.101104 2.150446 12.003013 4.923933 45 H 4.091010 8.431496 10.132251 5.633758 7.126287 46 H 2.472873 5.647890 7.818928 5.649815 4.745263 47 H 5.836527 9.803130 11.670672 3.492225 8.900453 48 H 4.856598 7.561677 9.750188 3.492463 7.155077 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532143 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871064 2.495360 0.000000 16 C 3.166628 3.088525 1.393913 3.836887 4.492094 17 C 3.567536 3.638132 1.394850 3.628846 4.912954 18 C 3.672840 4.412568 5.890416 4.293331 2.217686 19 C 4.447603 4.387823 2.448954 4.860068 5.831910 20 C 4.745072 4.797671 2.438531 4.689784 6.168933 21 C 4.829893 2.528359 3.456508 6.032861 5.414472 22 C 3.915445 4.551711 6.182255 4.770530 2.436298 23 C 5.075607 5.073067 2.792453 5.193309 6.529556 24 C 4.941178 5.524727 7.021458 5.352916 3.586028 25 C 5.612394 3.475239 4.082855 6.531306 6.171829 26 C 6.160097 6.704163 8.326893 6.588551 4.722483 27 C 5.226346 5.711788 7.009530 5.442720 4.126751 28 C 7.354070 7.818015 9.424766 7.674229 5.972524 29 C 6.587746 6.982289 8.278085 6.710619 5.511433 30 C 7.538603 7.939875 9.404341 7.728054 6.302940 31 C 8.919310 9.263576 10.706108 9.042058 7.720027 32 H 1.093349 2.820117 2.635369 2.149264 2.110249 33 H 2.842327 1.091639 3.462482 4.184547 2.624782 34 H 2.746593 1.088990 2.863062 4.224715 3.073251 35 H 2.167667 4.191982 3.541139 1.090550 2.755889 36 H 2.171105 4.245463 2.704030 1.092561 3.447549 37 H 2.163648 4.706025 4.017890 1.092471 2.726262 38 H 3.224550 2.424401 2.713402 3.781117 3.754926 39 H 3.755504 3.879906 2.130492 3.635188 4.939402 40 H 5.160317 5.068085 3.424301 5.640279 6.474512 41 H 5.626260 5.705566 3.422498 5.392893 7.024648 42 H 4.988221 2.864109 3.753000 6.272136 5.569781 43 H 4.950271 5.422282 7.181830 5.813755 3.495925 44 H 6.467463 4.458350 4.880818 7.254574 7.021080 45 H 6.338471 6.921616 8.607568 6.861588 4.845854 46 H 4.583640 5.064720 6.148593 4.728583 3.726979 47 H 8.289277 8.743636 10.415966 8.629976 6.865998 48 H 7.055002 7.381884 8.513956 7.065308 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630836 6.796946 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390730 8.135831 2.424668 0.000000 21 C 3.513232 4.145777 6.840031 4.232414 4.778865 22 C 6.655882 7.280911 1.367531 8.011362 8.551166 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900956 7.770098 1.475710 9.254444 9.142928 25 C 4.685409 4.171389 7.312116 5.296758 4.834326 26 C 9.124470 9.134619 2.509989 10.489723 10.501858 27 C 8.074397 7.529729 2.484105 9.380802 8.907809 28 C 10.313886 10.123482 3.780463 11.671814 11.503567 29 C 9.393262 8.695325 3.763726 10.681436 10.061738 30 C 10.435619 9.928691 4.269673 11.760279 11.305879 31 C 11.783394 11.148090 5.704806 13.093030 12.514805 32 H 2.751403 3.851875 4.310039 3.981763 4.822140 33 H 4.138312 4.472208 3.620794 5.461271 5.724141 34 H 2.923598 4.159659 4.700328 4.202380 5.157154 35 H 4.563378 3.834233 4.110428 5.585211 4.990109 36 H 3.374201 3.007361 5.356606 4.161284 3.855853 37 H 4.556238 4.632475 4.321521 5.524830 5.586096 38 H 3.997430 2.871707 4.913490 5.045318 4.186126 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410001 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414555 4.632612 7.091798 4.060808 5.146040 43 H 7.573216 8.317969 2.212404 8.918446 9.575402 44 H 5.569875 4.710400 8.037809 6.064823 5.264539 45 H 9.262246 9.535610 2.740299 10.628134 10.875712 46 H 7.297611 6.559045 2.673466 8.561838 7.928756 47 H 11.253149 11.158431 4.654718 12.618739 12.536236 48 H 9.718678 8.766101 4.630886 10.952992 10.100184 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793261 8.844621 0.000000 24 C 7.844292 2.537823 9.783693 0.000000 25 C 2.091393 7.716371 5.337617 8.016542 0.000000 26 C 8.970033 3.031381 11.090905 1.400558 9.219886 27 C 7.913438 3.763509 9.722081 1.400302 7.723912 28 C 10.000732 4.411473 12.189544 2.421720 10.039181 29 C 9.061442 4.946471 10.952483 2.422072 8.679444 30 C 10.042834 5.207784 12.128148 2.794146 9.795055 31 C 11.274963 6.618957 13.399865 4.229301 10.875814 32 H 4.832790 4.220994 4.847040 5.694016 5.970495 33 H 3.238779 3.841943 6.110397 4.619008 3.884616 34 H 2.644442 4.520560 5.145927 5.959120 4.136297 35 H 6.343650 4.880922 5.734591 4.919106 6.513710 36 H 6.019730 5.791725 4.337016 6.413606 6.495826 37 H 6.910557 4.656839 5.955438 5.393368 7.551928 38 H 3.704331 5.656409 5.086943 5.589502 3.183991 39 H 4.594686 7.261948 3.369083 7.390189 4.181211 40 H 4.723389 8.516577 2.161419 9.974071 6.027785 41 H 5.582892 9.420943 2.144300 9.812204 5.307561 42 H 1.080323 6.936740 4.875428 8.215130 3.150750 43 H 7.627747 1.079889 9.814908 2.942621 8.520989 44 H 3.135670 8.553253 5.901001 8.606365 1.080418 45 H 9.185520 2.744352 11.344478 2.162237 9.660139 46 H 7.223618 4.025706 8.807930 2.146646 6.914894 47 H 10.900831 5.074525 13.184993 3.404342 11.001715 48 H 9.328882 5.884769 11.093790 3.405026 8.708999 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149696 8.073703 7.528166 8.391181 33 H 5.758971 4.830438 6.833904 6.069181 6.967571 34 H 7.025231 6.364619 8.232666 7.674815 8.519476 35 H 6.212843 4.763123 7.164324 5.943713 7.049515 36 H 7.669937 6.423750 8.739156 7.662490 8.737043 37 H 6.492255 5.654916 7.606775 6.901530 7.786404 38 H 6.948990 5.179057 7.790929 6.255611 7.490768 39 H 8.783234 6.971780 9.664336 8.044702 9.337174 40 H 11.151325 10.208005 12.382152 11.535902 12.559325 41 H 11.193954 9.449611 12.122887 10.524902 11.819763 42 H 9.272532 8.450237 10.385382 9.655822 10.560148 43 H 2.929260 4.299321 4.257653 5.299983 5.282683 44 H 9.813490 8.163176 10.525516 8.999630 10.154518 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282040 3.310848 0.000000 34 H 9.883830 2.593214 1.778189 0.000000 35 H 8.298855 3.058448 4.284855 4.731616 0.000000 36 H 10.024775 2.492395 4.744210 4.530216 1.775857 37 H 9.105283 2.474205 4.898337 4.856635 1.774408 38 H 8.657886 4.034870 2.573315 3.479219 3.482205 39 H 10.487593 4.308088 4.508494 4.616906 3.521176 40 H 13.918794 4.511527 6.141416 4.677853 6.460453 41 H 12.965118 5.798293 6.571209 6.156876 5.546335 42 H 11.840494 4.756647 3.631762 2.540478 6.742604 43 H 6.622558 5.156266 4.672185 5.294769 5.939029 44 H 11.140132 6.907515 4.774926 5.187968 7.120480 45 H 4.583585 6.827923 6.013204 7.077885 6.644985 46 H 4.597192 5.590511 4.285630 5.829712 3.961821 47 H 2.675919 8.947392 7.748288 9.090566 8.164313 48 H 2.675821 8.060445 6.520083 8.177902 6.189106 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980657 4.816088 0.000000 39 H 3.154583 4.693032 2.392691 0.000000 40 H 4.968627 6.177916 6.022886 4.948371 0.000000 41 H 4.521369 6.287901 4.732914 2.493789 4.298143 42 H 6.245735 7.042989 4.521801 5.253096 4.320198 43 H 6.830259 5.623415 6.644887 8.319740 9.356412 44 H 7.183603 8.308031 3.707790 4.555647 6.826806 45 H 7.949639 6.654785 7.500698 9.294884 11.201959 46 H 5.632619 5.100846 4.220615 5.945013 9.441355 47 H 9.706941 8.492591 8.837128 10.725133 13.291806 48 H 7.933093 7.349377 6.311178 8.010006 11.864748 41 42 43 44 45 41 H 0.000000 42 H 6.040831 0.000000 43 H 10.464140 7.607850 0.000000 44 H 5.538032 4.166697 9.360856 0.000000 45 H 11.637428 9.366144 2.295032 10.335485 0.000000 46 H 8.426560 7.829677 4.766111 7.324039 4.295010 47 H 13.175866 11.238874 4.714304 11.498330 2.454711 48 H 10.460491 10.016804 6.315913 8.905989 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564345894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8143200691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2577. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 768. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003449 -0.000002284 2 9 0.000000390 -0.000002259 -0.000000419 3 9 -0.000000288 0.000002027 0.000000539 4 8 -0.000000195 0.000001574 0.000000748 5 7 0.000000464 -0.000000964 0.000003275 6 7 0.000000052 -0.000000056 -0.000001708 7 7 -0.000000394 0.000000172 0.000004429 8 7 -0.000000029 -0.000000642 0.000005708 9 7 -0.000000257 0.000001989 -0.000000636 10 6 -0.000000090 0.000000289 0.000000151 11 6 0.000000016 -0.000000494 -0.000001847 12 6 0.000000219 -0.000001095 0.000001743 13 6 -0.000000105 0.000000719 0.000000177 14 6 -0.000000268 0.000001297 -0.000003091 15 6 0.000000048 -0.000001351 -0.000001853 16 6 -0.000000071 -0.000000590 -0.000000103 17 6 -0.000000208 0.000002310 0.000000832 18 6 0.000000225 -0.000001557 -0.000001837 19 6 0.000000294 -0.000000129 0.000000254 20 6 -0.000000588 0.000002902 0.000000704 21 6 0.000000784 -0.000001736 0.000004244 22 6 0.000000603 -0.000003561 -0.000002285 23 6 -0.000000413 0.000001647 0.000000240 24 6 0.000000085 -0.000000806 -0.000001614 25 6 0.000000142 0.000000894 0.000005672 26 6 0.000000239 -0.000001706 -0.000001979 27 6 -0.000000148 0.000000736 -0.000000884 28 6 0.000000272 -0.000001153 -0.000001792 29 6 -0.000000374 0.000001700 -0.000000663 30 6 -0.000000131 0.000000612 -0.000001060 31 6 -0.000000385 0.000001320 -0.000000789 32 1 0.000000152 -0.000001449 -0.000002312 33 1 0.000000256 -0.000001495 0.000001689 34 1 0.000000546 -0.000002607 0.000001052 35 1 -0.000000409 0.000002219 -0.000002813 36 1 -0.000000362 0.000001809 -0.000003093 37 1 -0.000000238 0.000000723 -0.000004505 38 1 -0.000000368 0.000001754 0.000001885 39 1 -0.000000650 0.000003408 0.000000783 40 1 0.000000150 -0.000001161 -0.000000200 41 1 -0.000000735 0.000004273 0.000000949 42 1 0.000000635 -0.000002912 0.000003830 43 1 0.000000724 -0.000004536 -0.000002380 44 1 -0.000000171 0.000001667 0.000006666 45 1 0.000000506 -0.000003125 -0.000002722 46 1 -0.000000298 0.000001710 -0.000000456 47 1 0.000000272 -0.000001891 -0.000002242 48 1 -0.000000523 0.000002976 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006666 RMS 0.000001850 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 0.000000107 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 2.09D-11 DEPred=-2.73D-12 R=-7.66D+00 Trust test=-7.66D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00161 0.00305 0.00385 0.00445 0.00625 Eigenvalues --- 0.00790 0.00938 0.01116 0.01385 0.01491 Eigenvalues --- 0.01722 0.01846 0.01902 0.02089 0.02102 Eigenvalues --- 0.02149 0.02159 0.02165 0.02194 0.02202 Eigenvalues --- 0.02207 0.02214 0.02216 0.02227 0.02247 Eigenvalues --- 0.02257 0.02275 0.02287 0.02310 0.02463 Eigenvalues --- 0.02501 0.02516 0.02719 0.03042 0.03883 Eigenvalues --- 0.04925 0.05091 0.05342 0.05556 0.05611 Eigenvalues --- 0.05698 0.06017 0.06436 0.06534 0.06956 Eigenvalues --- 0.07631 0.08418 0.08450 0.09333 0.12469 Eigenvalues --- 0.14662 0.15092 0.15521 0.15944 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16015 Eigenvalues --- 0.16035 0.16079 0.16214 0.16372 0.17173 Eigenvalues --- 0.17433 0.19275 0.20411 0.21932 0.22285 Eigenvalues --- 0.22741 0.22957 0.23311 0.23819 0.24075 Eigenvalues --- 0.24216 0.24735 0.24787 0.24930 0.25050 Eigenvalues --- 0.25186 0.25435 0.25878 0.26507 0.27250 Eigenvalues --- 0.28082 0.28820 0.29391 0.30726 0.31913 Eigenvalues --- 0.32442 0.32998 0.33315 0.34510 0.34530 Eigenvalues --- 0.34566 0.34651 0.34744 0.34887 0.35046 Eigenvalues --- 0.35457 0.35488 0.35519 0.35561 0.35642 Eigenvalues --- 0.35727 0.35773 0.35988 0.36092 0.36201 Eigenvalues --- 0.36337 0.40404 0.41686 0.41991 0.42723 Eigenvalues --- 0.43180 0.43596 0.44142 0.45649 0.46213 Eigenvalues --- 0.46504 0.46871 0.47539 0.47602 0.47845 Eigenvalues --- 0.48099 0.48840 0.49485 0.50152 0.51997 Eigenvalues --- 0.52741 0.53642 0.54810 0.56373 0.61097 Eigenvalues --- 0.64903 0.66279 1.28996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.38250754D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68236 0.31764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53444 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 -0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 -0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00001 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 0.00000 1.94872 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 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3.13993 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 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 0.000034 0.000004 NO Predicted change in Energy=-5.700058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700326 2.596312 2 9 0 -3.549654 -1.001931 1.765934 3 9 0 -6.991700 -0.957345 -1.399694 4 8 0 -0.814815 0.237162 -1.265063 5 7 0 -2.120083 2.019278 0.700905 6 7 0 1.556017 -1.052327 0.249748 7 7 0 -1.849533 2.725919 -0.421316 8 7 0 -3.659687 3.572213 0.623204 9 7 0 8.633973 0.988829 -1.670920 10 6 0 -1.514320 -0.222084 -0.134177 11 6 0 -0.878585 -1.580398 0.289255 12 6 0 -1.368033 0.817732 1.004592 13 6 0 -2.998792 -0.433053 -0.467717 14 6 0 -0.819067 -2.561686 -0.885901 15 6 0 0.489745 -1.407761 0.897994 16 6 0 -3.943012 -0.807235 0.486972 17 6 0 -3.470923 -0.246562 -1.766917 18 6 0 2.659366 -0.983877 1.074631 19 6 0 -5.286038 -0.989740 0.207546 20 6 0 -4.810020 -0.418994 -2.100412 21 6 0 -3.204810 2.529839 1.300460 22 6 0 2.418023 -1.299698 2.383124 23 6 0 -5.695241 -0.787686 -1.101121 24 6 0 3.954488 -0.573918 0.498166 25 6 0 -2.799911 3.644684 -0.422067 26 6 0 5.152629 -0.726729 1.207159 27 6 0 3.991141 -0.017080 -0.786137 28 6 0 6.358185 -0.324419 0.655397 29 6 0 5.191272 0.386731 -1.349522 30 6 0 6.380403 0.235399 -0.627531 31 6 0 7.626690 0.651784 -1.204647 32 1 0 -1.529853 -1.997157 1.062283 33 1 0 -0.314006 1.082032 1.108745 34 1 0 -1.736489 0.429525 1.952976 35 1 0 -0.160766 -2.178945 -1.666573 36 1 0 -1.815343 -2.714738 -1.307446 37 1 0 -0.436322 -3.526764 -0.545868 38 1 0 -1.013365 1.183825 -1.365629 39 1 0 -2.758273 0.035147 -2.532164 40 1 0 -5.982871 -1.277102 0.984417 41 1 0 -5.163863 -0.271787 -3.113460 42 1 0 -3.614303 2.120789 2.212650 43 1 0 3.102974 -1.306480 3.217964 44 1 0 -2.867357 4.390585 -1.200774 45 1 0 5.153020 -1.174168 2.194778 46 1 0 3.064961 0.097359 -1.336559 47 1 0 7.281088 -0.447541 1.210427 48 1 0 5.211020 0.819518 -2.343254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755876 4.676630 0.000000 4 O 4.599521 4.266338 6.292765 0.000000 5 N 5.073842 3.507943 6.083211 2.957142 0.000000 6 N 2.560103 5.326278 8.705927 3.094880 4.811654 7 N 5.960402 4.644495 6.400433 2.824263 1.353483 8 N 7.159513 4.716008 5.975895 4.772988 2.188156 9 N 9.347887 12.814674 15.748741 9.487324 11.060610 10 C 3.850957 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106415 6.372670 2.392383 3.829940 12 C 3.663088 2.941137 6.368448 2.407166 1.449661 13 C 5.014992 2.369866 4.133616 2.419650 2.855124 14 C 3.920804 4.113535 6.398382 2.824418 5.019545 15 C 1.744963 4.151478 7.839278 3.014376 4.312151 16 C 5.234452 1.352176 3.588390 3.734436 3.370165 17 C 6.251616 3.613560 3.610532 2.746044 3.612332 18 C 2.534283 6.247412 9.963236 4.362916 5.657008 19 C 6.542914 2.333184 2.343834 4.864741 4.395550 20 C 7.400452 4.108158 2.353839 4.134007 4.585663 21 C 5.943240 3.578963 5.813074 4.189314 1.340437 22 C 1.715500 6.006893 10.147405 5.111013 5.868549 23 C 7.498069 3.587401 1.341170 4.989564 4.889591 24 C 3.981524 7.622505 11.116112 5.149085 6.608039 25 C 7.097791 5.190423 6.301232 4.032674 2.089301 26 C 4.705409 8.724546 12.423108 6.530800 7.790326 27 C 4.969009 8.021633 11.040079 4.836447 6.610984 28 C 6.079409 9.992877 13.521961 7.446842 8.796363 29 C 6.287237 9.382870 12.256993 6.008543 7.766941 30 C 6.759307 10.289106 13.447380 7.223407 8.786650 31 C 8.190310 11.682029 14.707980 8.451897 10.025006 32 H 2.775150 2.359066 6.080651 3.304543 4.075624 33 H 3.334020 3.904385 7.419093 2.568965 2.075254 34 H 3.346758 2.317675 6.386004 3.352949 2.059646 35 H 4.388141 4.965080 6.944436 2.535067 5.202783 36 H 4.787432 3.922653 5.467323 3.117141 5.151432 37 H 3.827411 4.627316 7.092526 3.850667 5.928581 38 H 5.212777 4.584428 6.350297 0.972474 2.488649 39 H 6.458869 4.491709 4.493265 2.328816 3.846660 40 H 6.949297 2.570415 2.608441 5.836263 5.086024 41 H 8.353292 5.191075 2.597686 4.752875 5.391007 42 H 5.823615 3.155173 5.825011 4.845583 2.127997 43 H 2.452357 6.816055 11.106175 6.150564 6.684054 44 H 8.043705 6.192424 6.756489 4.633356 3.130160 45 H 4.439002 8.714936 12.667339 7.041122 8.082560 46 H 4.898492 7.388304 10.112013 3.882951 5.893192 47 H 6.779918 10.859139 14.518440 8.493557 9.732770 48 H 7.108314 9.846447 12.367455 6.149172 8.028163 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980646 2.254749 0.000000 9 N 7.612670 10.699668 12.769925 0.000000 10 C 3.203697 2.980862 4.424129 10.335170 0.000000 11 C 2.491527 4.471243 5.864764 10.046491 1.558355 12 C 3.552039 2.430274 3.603374 10.355084 1.549004 13 C 4.652370 3.361852 4.203456 11.780946 1.536038 14 C 3.034616 5.407076 6.926127 10.128297 2.553861 15 C 1.297494 4.929514 6.487946 8.869691 2.547054 16 C 5.509598 4.206045 4.390716 12.886540 2.574252 17 C 5.475977 3.643513 4.509030 12.168152 2.548476 18 C 1.379310 6.027488 7.803344 6.864805 4.411485 19 C 6.842471 5.100113 4.860988 14.184854 3.864185 20 C 6.815482 4.634040 4.967000 13.524325 3.842719 21 C 6.049907 2.199939 1.323682 12.302869 3.533980 22 C 2.314204 6.502500 7.985700 7.765994 4.791804 23 C 7.380760 5.253286 5.111310 14.450157 4.328393 24 C 2.458302 6.739513 8.670739 5.389313 5.516477 25 C 6.441068 1.321873 1.355382 11.804529 4.085036 26 C 3.736076 7.975148 9.822363 4.831794 6.819242 27 C 2.841588 6.463019 8.567639 4.832244 5.547718 28 C 4.873932 8.822160 10.749072 3.509356 7.912663 29 C 4.224173 7.477052 9.611370 3.509702 6.841980 30 C 5.069769 8.600992 10.653736 2.595168 7.923342 31 C 6.470883 9.732135 11.800520 1.160012 9.244870 32 H 3.327990 4.960918 5.978868 10.940287 2.140711 33 H 2.964853 2.720532 4.198849 9.370248 2.164793 34 H 3.992176 3.305067 3.917074 10.999634 2.197763 35 H 2.808719 5.334819 7.110650 9.347848 2.830132 36 H 4.068726 5.512454 6.830430 11.092192 2.771372 37 H 3.274944 6.411609 7.883672 10.194438 3.500355 38 H 3.769820 1.992225 4.082019 9.654137 1.934944 39 H 5.247355 3.538607 4.824908 11.464490 2.713655 40 H 7.577935 5.923238 5.389204 15.027888 4.725703 41 H 7.554946 5.217151 5.567903 13.930196 4.711450 42 H 6.376038 3.227750 2.152912 12.898982 3.925122 43 H 3.356780 7.350642 8.733156 7.730561 5.807941 44 H 7.162091 2.101103 2.150446 12.003065 4.923927 45 H 4.091016 8.431511 10.132215 5.633757 7.126283 46 H 2.472865 5.647942 7.818962 5.649816 4.745269 47 H 5.836531 9.803146 11.670639 3.492223 8.900449 48 H 4.856594 7.561721 9.750213 3.492464 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526794 2.528149 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900952 3.871061 2.495358 0.000000 16 C 3.166637 3.088522 1.393914 3.836915 4.492094 17 C 3.567517 3.638150 1.394850 3.628819 4.912944 18 C 3.672840 4.412555 5.890416 4.293328 2.217686 19 C 4.447605 4.387825 2.448954 4.860089 5.831906 20 C 4.745055 4.797689 2.438531 4.689762 6.168923 21 C 4.829897 2.528358 3.456533 6.032874 5.414463 22 C 3.915445 4.551712 6.182254 4.770524 2.436298 23 C 5.075599 5.073079 2.792454 5.193309 6.529548 24 C 4.941178 5.524707 7.021459 5.352915 3.586029 25 C 5.612393 3.475239 4.082839 6.531303 6.171840 26 C 6.160101 6.704134 8.326891 6.588560 4.722486 27 C 5.226343 5.711774 7.009536 5.442709 4.126750 28 C 7.354072 7.817985 9.424766 7.674237 5.972526 29 C 6.587743 6.982270 8.278090 6.710611 5.511433 30 C 7.538602 7.939848 9.404343 7.728054 6.302940 31 C 8.919310 9.263548 10.706111 9.042058 7.720027 32 H 1.093349 2.820127 2.635357 2.149263 2.110250 33 H 2.842332 1.091639 3.462484 4.184541 2.624787 34 H 2.746591 1.088989 2.863076 4.224717 3.073228 35 H 2.167668 4.191979 3.541156 1.090550 2.755883 36 H 2.171105 4.245463 2.704032 1.092561 3.447547 37 H 2.163647 4.706024 4.017887 1.092470 2.726263 38 H 3.224552 2.424410 2.713386 3.781104 3.754950 39 H 3.755478 3.879929 2.130493 3.635140 4.939391 40 H 5.160327 5.068084 3.424302 5.640312 6.474512 41 H 5.626236 5.705588 3.422498 5.392857 7.024634 42 H 4.988225 2.864104 3.753043 6.272156 5.569758 43 H 4.950271 5.422287 7.181830 5.813747 3.495924 44 H 6.467460 4.458351 4.880792 7.254565 7.021096 45 H 6.338477 6.921584 8.607565 6.861604 4.845858 46 H 4.583633 5.064717 6.148603 4.728561 3.726976 47 H 8.289281 8.743601 10.415964 8.629989 6.866001 48 H 7.054997 7.381871 8.513965 7.065294 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796946 0.000000 19 C 1.383873 2.783067 7.992578 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513227 4.145844 6.840011 4.232423 4.778938 22 C 6.655876 7.280908 1.367531 8.011353 8.551160 23 C 2.364894 2.384049 8.635499 1.385959 1.384966 24 C 7.900955 7.770103 1.475710 9.254442 9.142933 25 C 4.685362 4.171412 7.312140 5.296709 4.834342 26 C 9.124464 9.134623 2.509990 10.489717 10.501861 27 C 8.074400 7.529740 2.484105 9.380806 8.907822 28 C 10.313881 10.123489 3.780463 11.671810 11.503574 29 C 9.393265 8.695338 3.763727 10.681440 10.061753 30 C 10.435617 9.928701 4.269673 11.760279 11.305891 31 C 11.783392 11.148102 5.704806 13.093030 12.514820 32 H 2.751406 3.851845 4.310040 3.981756 4.822108 33 H 4.138312 4.472217 3.620785 5.461273 5.724152 34 H 2.923608 4.159683 4.700291 4.202396 5.157182 35 H 4.563412 3.834229 4.110418 5.585243 4.990110 36 H 3.374239 3.007317 5.356603 4.161315 3.855817 37 H 4.556257 4.632439 4.321525 5.524841 5.586061 38 H 3.997410 2.871695 4.913527 5.045295 4.186111 39 H 3.350880 1.082974 6.587730 3.866006 2.145301 40 H 2.151570 3.865454 8.647681 1.082442 3.410000 41 H 3.839309 2.163299 8.902252 3.399922 1.083117 42 H 3.414577 4.632695 7.091753 4.060853 5.146139 43 H 7.573209 8.317968 2.212405 8.918434 9.575397 44 H 5.569816 4.710408 8.037846 6.064758 5.264537 45 H 9.262237 9.535610 2.740301 10.628124 10.875711 46 H 7.297619 6.559059 2.673466 8.561847 7.928771 47 H 11.253141 11.158436 4.654719 12.618732 12.536241 48 H 9.718684 8.766118 4.630887 10.953001 10.100204 21 22 23 24 25 21 C 0.000000 22 C 6.888669 0.000000 23 C 4.793309 8.844613 0.000000 24 C 7.844267 2.537823 9.783695 0.000000 25 C 2.091393 7.716401 5.337598 8.016567 0.000000 26 C 8.969990 3.031378 11.090904 1.400558 9.219898 27 C 7.913431 3.763512 9.722090 1.400302 7.723953 28 C 10.000688 4.411472 12.189546 2.421720 10.039195 29 C 9.061429 4.946474 10.952494 2.422072 8.679484 30 C 10.042804 5.207784 12.128156 2.794146 9.795081 31 C 11.274930 6.618957 13.399874 4.229301 10.875840 32 H 4.832793 4.220995 4.847019 5.694018 5.970487 33 H 3.238772 3.841961 6.110405 4.618985 3.884623 34 H 2.644439 4.520533 5.145952 5.959077 4.136296 35 H 6.343668 4.880909 5.734609 4.919098 6.513719 36 H 6.019749 5.791721 4.337016 6.413603 6.495808 37 H 6.910564 4.656834 5.955425 5.393378 7.551924 38 H 3.704351 5.656453 5.086923 5.589540 3.184005 39 H 4.594767 7.261949 3.369082 7.390198 4.181268 40 H 4.723379 8.516568 2.161418 9.974068 6.027721 41 H 5.582982 9.420936 2.144300 9.812210 5.307599 42 H 1.080323 6.936696 4.875511 8.215078 3.150750 43 H 7.627732 1.079889 9.814898 2.942622 8.521028 44 H 3.135670 8.553297 5.900962 8.606408 1.080418 45 H 9.185466 2.744346 11.344473 2.162237 9.660141 46 H 7.223631 4.025710 8.807943 2.146646 6.914950 47 H 10.900777 5.074523 13.184993 3.404343 11.001721 48 H 9.328882 5.884773 11.093806 3.405026 8.709050 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435155 32 H 6.803716 6.149694 8.073708 7.528164 8.391182 33 H 5.758940 4.830416 6.833868 6.069152 6.967535 34 H 7.025177 6.364586 8.232612 7.674777 8.519428 35 H 6.212844 4.763104 7.164324 5.943697 7.049508 36 H 7.669944 6.423735 8.739161 7.662476 8.737038 37 H 6.492278 5.654913 7.606798 6.901530 7.786416 38 H 6.949024 5.179098 7.790962 6.255648 7.490801 39 H 8.783243 6.971795 9.664349 8.044720 9.337190 40 H 11.151318 10.208009 12.382146 11.535905 12.559323 41 H 11.193959 9.449625 12.122897 10.524920 11.819778 42 H 9.272457 8.450207 10.385307 9.655785 10.560089 43 H 2.929255 4.299328 4.257651 5.299989 5.282685 44 H 9.813522 8.163236 10.525552 8.999693 10.154567 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282002 3.310869 0.000000 34 H 9.883781 2.593225 1.778188 0.000000 35 H 8.298848 3.058448 4.284839 4.731612 0.000000 36 H 10.024771 2.492397 4.744203 4.530228 1.775857 37 H 9.105296 2.474199 4.898338 4.856633 1.774409 38 H 8.657917 4.034869 2.573324 3.479227 3.482199 39 H 10.487612 4.308053 4.508506 4.616932 3.521149 40 H 13.918792 4.511531 6.141418 4.677868 6.460493 41 H 12.965138 5.798255 6.571222 6.156907 5.546324 42 H 11.840432 4.756653 3.631747 2.540470 6.742626 43 H 6.622559 5.156266 4.672210 5.294744 5.939015 44 H 11.140183 6.907503 4.774935 5.187967 7.120487 45 H 4.583583 6.827931 6.013175 7.077827 6.644992 46 H 4.597191 5.590506 4.285616 5.829691 3.961790 47 H 2.675918 8.947398 7.748250 9.090507 8.164317 48 H 2.675822 8.060441 6.520055 8.177871 6.189084 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980622 4.816081 0.000000 39 H 3.154508 4.692977 2.392691 0.000000 40 H 4.968675 6.177942 6.022863 4.948370 0.000000 41 H 4.521315 6.287849 4.732901 2.493788 4.298142 42 H 6.245771 7.043000 4.521821 5.253185 4.320224 43 H 6.830254 5.623407 6.644937 8.319744 9.356398 44 H 7.183574 8.308024 3.707800 4.555694 6.826725 45 H 7.949654 6.654817 7.500728 9.294889 11.201948 46 H 5.632593 5.100827 4.220662 5.945031 9.441363 47 H 9.706952 8.492620 8.837158 10.725145 13.291797 48 H 7.933073 7.349370 6.311215 8.010029 11.864755 41 42 43 44 45 41 H 0.000000 42 H 6.040944 0.000000 43 H 10.464135 7.607802 0.000000 44 H 5.538052 4.166698 9.360911 0.000000 45 H 11.637429 9.366056 2.295017 10.335506 0.000000 46 H 8.426576 7.829669 4.766119 7.324112 4.295010 47 H 13.175875 11.238786 4.714299 11.498360 2.454711 48 H 10.460515 10.016781 6.315922 8.906063 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8562134728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8140989693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2693 74. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000318 -0.000003365 -0.000002470 2 9 0.000000341 -0.000002329 -0.000000244 3 9 -0.000000739 0.000002072 0.000000340 4 8 -0.000000428 0.000001800 0.000000334 5 7 -0.000000437 -0.000000835 0.000003744 6 7 -0.000000211 -0.000000542 -0.000001285 7 7 -0.000000016 0.000000521 0.000004126 8 7 0.000000378 -0.000001014 0.000005408 9 7 -0.000000755 0.000001801 -0.000000457 10 6 -0.000000073 0.000000074 0.000000647 11 6 0.000000046 -0.000000180 -0.000001742 12 6 0.000000469 -0.000001475 0.000001076 13 6 -0.000000286 0.000000587 0.000000351 14 6 -0.000000283 0.000001068 -0.000003182 15 6 0.000000442 -0.000001321 -0.000002044 16 6 0.000000865 -0.000000332 -0.000000133 17 6 -0.000000634 0.000002587 0.000000385 18 6 0.000000447 -0.000001258 -0.000001612 19 6 -0.000000848 -0.000000196 -0.000000622 20 6 -0.000000296 0.000002935 0.000000644 21 6 0.000000866 -0.000001927 0.000004178 22 6 0.000000630 -0.000003525 -0.000002298 23 6 0.000000337 0.000001469 0.000001206 24 6 0.000000097 -0.000000949 -0.000001718 25 6 0.000000058 0.000000922 0.000005924 26 6 0.000000264 -0.000001593 -0.000002336 27 6 -0.000000210 0.000000849 -0.000000781 28 6 -0.000000185 -0.000001137 -0.000002018 29 6 -0.000000165 0.000001503 -0.000000311 30 6 -0.000000168 0.000000590 -0.000001015 31 6 0.000000318 0.000001615 -0.000001094 32 1 0.000000295 -0.000001531 -0.000002051 33 1 0.000000399 -0.000001542 0.000001664 34 1 0.000000385 -0.000002586 0.000001048 35 1 -0.000000499 0.000002193 -0.000002691 36 1 -0.000000428 0.000001721 -0.000003140 37 1 -0.000000187 0.000000656 -0.000004579 38 1 -0.000000190 0.000001921 0.000001968 39 1 -0.000000458 0.000003538 0.000000933 40 1 0.000000369 -0.000001196 -0.000000076 41 1 -0.000000774 0.000004327 0.000001026 42 1 0.000000404 -0.000002821 0.000003857 43 1 0.000000781 -0.000004414 -0.000002417 44 1 -0.000000204 0.000001708 0.000006740 45 1 0.000000501 -0.000003219 -0.000002542 46 1 -0.000000333 0.000001706 -0.000000490 47 1 0.000000320 -0.000001899 -0.000002202 48 1 -0.000000523 0.000003024 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006740 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000121 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 2.27D-12 DEPred=-5.70D-11 R=-3.99D-02 Trust test=-3.99D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00317 0.00359 0.00519 0.00590 Eigenvalues --- 0.00794 0.00915 0.01169 0.01380 0.01472 Eigenvalues --- 0.01688 0.01839 0.01906 0.02086 0.02102 Eigenvalues --- 0.02151 0.02159 0.02170 0.02194 0.02202 Eigenvalues --- 0.02209 0.02213 0.02216 0.02226 0.02250 Eigenvalues --- 0.02258 0.02276 0.02287 0.02311 0.02468 Eigenvalues --- 0.02496 0.02515 0.02710 0.02934 0.03881 Eigenvalues --- 0.04929 0.05113 0.05346 0.05558 0.05610 Eigenvalues --- 0.05696 0.05981 0.06420 0.06543 0.07063 Eigenvalues --- 0.07651 0.08312 0.08491 0.09330 0.12514 Eigenvalues --- 0.14476 0.15184 0.15622 0.15936 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16022 Eigenvalues --- 0.16032 0.16066 0.16241 0.16336 0.17166 Eigenvalues --- 0.17399 0.19299 0.20386 0.21926 0.22231 Eigenvalues --- 0.22660 0.22889 0.23298 0.23824 0.24075 Eigenvalues --- 0.24149 0.24727 0.24750 0.25004 0.25016 Eigenvalues --- 0.25180 0.25486 0.25857 0.26507 0.27118 Eigenvalues --- 0.28129 0.28904 0.29389 0.30409 0.31921 Eigenvalues --- 0.32373 0.32852 0.33444 0.34510 0.34518 Eigenvalues --- 0.34556 0.34651 0.34827 0.34942 0.35036 Eigenvalues --- 0.35437 0.35487 0.35513 0.35558 0.35639 Eigenvalues --- 0.35725 0.35792 0.35988 0.36080 0.36231 Eigenvalues --- 0.36398 0.40338 0.41709 0.41986 0.42703 Eigenvalues --- 0.43242 0.43599 0.44032 0.45604 0.46242 Eigenvalues --- 0.46578 0.46905 0.47558 0.47629 0.47811 Eigenvalues --- 0.48130 0.48852 0.49379 0.50083 0.52031 Eigenvalues --- 0.52746 0.53621 0.54760 0.56390 0.61037 Eigenvalues --- 0.64939 0.66683 1.29034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.71847866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65498380D-03 Quartic linear search produced a step of -0.54433. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53444 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94872 -0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 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-0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.125432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700315 2.596323 2 9 0 -3.549654 -1.001955 1.765933 3 9 0 -6.991700 -0.957353 -1.399695 4 8 0 -0.814815 0.237155 -1.265058 5 7 0 -2.120088 2.019281 0.700893 6 7 0 1.556017 -1.052321 0.249757 7 7 0 -1.849514 2.725923 -0.421321 8 7 0 -3.659691 3.572215 0.623159 9 7 0 8.633971 0.988827 -1.670930 10 6 0 -1.514322 -0.222087 -0.134171 11 6 0 -0.878584 -1.580397 0.289270 12 6 0 -1.368042 0.817736 1.004593 13 6 0 -2.998793 -0.433059 -0.467713 14 6 0 -0.819068 -2.561693 -0.885880 15 6 0 0.489747 -1.407754 0.898005 16 6 0 -3.943012 -0.807251 0.486973 17 6 0 -3.470924 -0.246556 -1.766911 18 6 0 2.659368 -0.983871 1.074637 19 6 0 -5.286037 -0.989759 0.207546 20 6 0 -4.810020 -0.418989 -2.100407 21 6 0 -3.204828 2.529840 1.300424 22 6 0 2.418030 -1.299693 2.383130 23 6 0 -5.695240 -0.787694 -1.101119 24 6 0 3.954489 -0.573915 0.498168 25 6 0 -2.799890 3.644690 -0.422092 26 6 0 5.152637 -0.726774 1.207137 27 6 0 3.991133 -0.017029 -0.786115 28 6 0 6.358192 -0.324466 0.655372 29 6 0 5.191263 0.386783 -1.349502 30 6 0 6.380402 0.235401 -0.627535 31 6 0 7.626689 0.651784 -1.204654 32 1 0 -1.529850 -1.997152 1.062303 33 1 0 -0.314016 1.082035 1.108757 34 1 0 -1.736510 0.429534 1.952975 35 1 0 -0.160775 -2.178951 -1.666559 36 1 0 -1.815345 -2.714755 -1.307417 37 1 0 -0.436312 -3.526766 -0.545844 38 1 0 -1.013351 1.183821 -1.365620 39 1 0 -2.758275 0.035163 -2.532154 40 1 0 -5.982868 -1.277130 0.984415 41 1 0 -5.163865 -0.271773 -3.113453 42 1 0 -3.614344 2.120790 2.212603 43 1 0 3.102984 -1.306474 3.217967 44 1 0 -2.867318 4.390593 -1.200799 45 1 0 5.153034 -1.174253 2.194738 46 1 0 3.064946 0.097448 -1.336519 47 1 0 7.281101 -0.447627 1.210383 48 1 0 5.211004 0.819607 -2.343217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755884 4.676630 0.000000 4 O 4.599520 4.266338 6.292764 0.000000 5 N 5.073850 3.507968 6.083208 2.957139 0.000000 6 N 2.560103 5.326275 8.705927 3.094876 4.811653 7 N 5.960399 4.644528 6.400455 2.824263 1.353484 8 N 7.159528 4.716044 5.975885 4.772976 2.188156 9 N 9.347886 12.814677 15.748738 9.487323 11.060613 10 C 3.850959 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372673 2.392383 3.829940 12 C 3.663096 2.941146 6.368443 2.407167 1.449661 13 C 5.014996 2.369867 4.133616 2.419649 2.855124 14 C 3.920802 4.113514 6.398382 2.824419 5.019544 15 C 1.744963 4.151473 7.839281 3.014374 4.312153 16 C 5.234456 1.352176 3.588390 3.734435 3.370177 17 C 6.251623 3.613560 3.610532 2.746042 3.612317 18 C 2.534283 6.247413 9.963239 4.362915 5.657014 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134005 4.585649 21 C 5.943260 3.578992 5.813050 4.189303 1.340436 22 C 1.715500 6.006898 10.147412 5.111014 5.868562 23 C 7.498076 3.587400 1.341171 4.989563 4.889587 24 C 3.981524 7.622507 11.116113 5.149084 6.608044 25 C 7.097794 5.190463 6.301252 4.032667 2.089301 26 C 4.705410 8.724554 12.423110 6.530804 7.790355 27 C 4.969006 8.021627 11.040077 4.836438 6.610958 28 C 6.079410 9.992885 13.521962 7.446846 8.796389 29 C 6.287235 9.382865 12.256990 6.008535 7.766919 30 C 6.759307 10.289108 13.447379 7.223406 8.786653 31 C 8.190310 11.682032 14.707979 8.451897 10.025009 32 H 2.775148 2.359051 6.080659 3.304544 4.075627 33 H 3.334018 3.904388 7.419090 2.568972 2.075254 34 H 3.346778 2.317679 6.385990 3.352949 2.059646 35 H 4.388144 4.965060 6.944426 2.535063 5.202777 36 H 4.787427 3.922626 5.467323 3.117151 5.151434 37 H 3.827406 4.627297 7.092535 3.850667 5.928582 38 H 5.212768 4.584439 6.350310 0.972474 2.488641 39 H 6.458876 4.491709 4.493266 2.328813 3.846635 40 H 6.949299 2.570413 2.608443 5.836262 5.086038 41 H 8.353301 5.191075 2.597685 4.752873 5.390987 42 H 5.823646 3.155192 5.824963 4.845572 2.127998 43 H 2.452359 6.816064 11.106184 6.150565 6.684070 44 H 8.043704 6.192468 6.756524 4.633351 3.130160 45 H 4.439004 8.714949 12.667342 7.041128 8.082607 46 H 4.898489 7.388290 10.112009 3.882934 5.893137 47 H 6.779919 10.859152 14.518443 8.493562 9.732809 48 H 7.108311 9.846438 12.367449 6.149161 8.028121 6 7 8 9 10 6 N 0.000000 7 N 5.130606 0.000000 8 N 6.980643 2.254748 0.000000 9 N 7.612670 10.699648 12.769920 0.000000 10 C 3.203696 2.980868 4.424125 10.335172 0.000000 11 C 2.491527 4.471246 5.864763 10.046491 1.558355 12 C 3.552044 2.430273 3.603374 10.355094 1.549004 13 C 4.652370 3.361869 4.203452 11.780945 1.536038 14 C 3.034618 5.407080 6.926122 10.128299 2.553860 15 C 1.297494 4.929508 6.487948 8.869691 2.547054 16 C 5.509596 4.206073 4.390733 12.886540 2.574251 17 C 5.475979 3.643518 4.509000 12.168149 2.548476 18 C 1.379310 6.027477 7.803350 6.864805 4.411487 19 C 6.842470 5.100143 4.861002 14.184854 3.864185 20 C 6.815483 4.634049 4.966969 13.524322 3.842718 21 C 6.049911 2.199939 1.323682 12.302879 3.533974 22 C 2.314204 6.502496 7.985717 7.765993 4.791808 23 C 7.380760 5.253308 5.111301 14.450155 4.328392 24 C 2.458302 6.739499 8.670742 5.389313 5.516478 25 C 6.441057 1.321873 1.355381 11.804507 4.085039 26 C 3.736072 7.975156 9.822396 4.831795 6.819249 27 C 2.841592 6.462973 8.567604 4.832245 5.547712 28 C 4.873929 8.822164 10.749100 3.509357 7.912670 29 C 4.224176 7.477007 9.611335 3.509702 6.841975 30 C 5.069769 8.600973 10.653734 2.595168 7.923343 31 C 6.470884 9.732116 11.800516 1.160012 9.244872 32 H 3.327989 4.960924 5.978873 10.940287 2.140712 33 H 2.964857 2.720525 4.198850 9.370262 2.164795 34 H 3.992190 3.305066 3.917076 10.999654 2.197762 35 H 2.808725 5.334815 7.110635 9.347855 2.830128 36 H 4.068730 5.512469 6.830427 11.092198 2.771375 37 H 3.274941 6.411612 7.883671 10.194431 3.500355 38 H 3.769805 1.992222 4.082007 9.654121 1.934946 39 H 5.247358 3.538595 4.824861 11.464486 2.713654 40 H 7.577932 5.923272 5.389230 15.027887 4.725702 41 H 7.554949 5.217153 5.567858 13.930192 4.711450 42 H 6.376051 3.227750 2.152911 12.899007 3.925113 43 H 3.356780 7.350638 8.733179 7.730559 5.807946 44 H 7.162075 2.101104 2.150446 12.003028 4.923932 45 H 4.091008 8.431537 10.132273 5.633758 7.126295 46 H 2.472874 5.647866 7.818894 5.649816 4.745255 47 H 5.836527 9.803163 11.670686 3.492223 8.900459 48 H 4.856599 7.561656 9.750153 3.492464 7.155070 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166632 3.088524 1.393913 3.836902 4.492093 17 C 3.567525 3.638141 1.394850 3.628831 4.912950 18 C 3.672840 4.412565 5.890418 4.293328 2.217686 19 C 4.447603 4.387824 2.448954 4.860079 5.831906 20 C 4.745062 4.797680 2.438531 4.689772 6.168927 21 C 4.829896 2.528359 3.456520 6.032867 5.414469 22 C 3.915445 4.551726 6.182259 4.770521 2.436298 23 C 5.075602 5.073073 2.792453 5.193309 6.529551 24 C 4.941178 5.524718 7.021460 5.352915 3.586028 25 C 5.612396 3.475239 4.082852 6.531305 6.171836 26 C 6.160096 6.704163 8.326896 6.588543 4.722483 27 C 5.226348 5.711762 7.009531 5.442729 4.126752 28 C 7.354069 7.818010 9.424770 7.674224 5.972524 29 C 6.587747 6.982262 8.278086 6.710628 5.511434 30 C 7.538603 7.939858 9.404343 7.728055 6.302940 31 C 8.919311 9.263558 10.706111 9.042060 7.720027 32 H 1.093349 2.820125 2.635361 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184543 2.624786 34 H 2.746593 1.088989 2.863068 4.224717 3.073241 35 H 2.167667 4.191978 3.541146 1.090550 2.755887 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726260 38 H 3.224550 2.424405 2.713396 3.781107 3.754939 39 H 3.755490 3.879916 2.130492 3.635162 4.939397 40 H 5.160321 5.068085 3.424301 5.640296 6.474510 41 H 5.626247 5.705577 3.422498 5.392873 7.024641 42 H 4.988224 2.864107 3.753018 6.272145 5.569771 43 H 4.950271 5.422303 7.181836 5.813744 3.495925 44 H 6.467464 4.458351 4.880811 7.254570 7.021089 45 H 6.338468 6.921626 8.607572 6.861574 4.845853 46 H 4.583643 5.064683 6.148593 4.728601 3.726980 47 H 8.289275 8.743636 10.415971 8.629967 6.865997 48 H 7.055005 7.381849 8.513956 7.065323 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796949 0.000000 19 C 1.383873 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145808 6.840025 4.232421 4.778900 22 C 6.655881 7.280914 1.367531 8.011359 8.551167 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900955 7.770104 1.475710 9.254443 9.142933 25 C 4.685393 4.171406 7.312132 5.296743 4.834342 26 C 9.124469 9.134625 2.509989 10.489722 10.501863 27 C 8.074395 7.529737 2.484105 9.380802 8.907819 28 C 10.313886 10.123490 3.780463 11.671814 11.503575 29 C 9.393260 8.695334 3.763726 10.681436 10.061749 30 C 10.435618 9.928700 4.269673 11.760279 11.305889 31 C 11.783393 11.148101 5.704806 13.093031 12.514818 32 H 2.751403 3.851858 4.310039 3.981758 4.822121 33 H 4.138312 4.472213 3.620794 5.461273 5.724147 34 H 2.923602 4.159669 4.700313 4.202387 5.157166 35 H 4.563395 3.834228 4.110423 5.585226 4.990107 36 H 3.374222 3.007338 5.356603 4.161301 3.855834 37 H 4.556250 4.632456 4.321517 5.524838 5.586078 38 H 3.997421 2.871703 4.913514 5.045309 4.186121 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414564 4.632649 7.091781 4.060828 5.146084 43 H 7.573216 8.317975 2.212404 8.918442 9.575404 44 H 5.569854 4.710412 8.037832 6.064802 5.264548 45 H 9.262246 9.535614 2.740299 10.628131 10.875714 46 H 7.297607 6.559053 2.673466 8.561838 7.928766 47 H 11.253149 11.158439 4.654718 12.618738 12.536242 48 H 9.718675 8.766112 4.630886 10.952994 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888694 0.000000 23 C 4.793286 8.844619 0.000000 24 C 7.844281 2.537823 9.783695 0.000000 25 C 2.091393 7.716403 5.337617 8.016555 0.000000 26 C 8.970032 3.031382 11.090906 1.400558 9.219912 27 C 7.913409 3.763508 9.722087 1.400302 7.723904 28 C 10.000726 4.411473 12.189548 2.421720 10.039203 29 C 9.061410 4.946470 10.952490 2.422072 8.679434 30 C 10.042814 5.207783 12.128155 2.794146 9.795061 31 C 11.274940 6.618956 13.399873 4.229301 10.875819 32 H 4.832795 4.220993 4.847026 5.694017 5.970495 33 H 3.238776 3.841970 6.110401 4.618997 3.884619 34 H 2.644441 4.520560 5.145938 5.959098 4.136297 35 H 6.343655 4.880913 5.734599 4.919104 6.513711 36 H 6.019740 5.791718 4.337016 6.413604 6.495820 37 H 6.910561 4.656824 5.955432 5.393369 7.551927 38 H 3.704339 5.656443 5.086935 5.589524 3.183998 39 H 4.594723 7.261955 3.369083 7.390198 4.181242 40 H 4.723387 8.516572 2.161418 9.974068 6.027763 41 H 5.582935 9.420943 2.144300 9.812211 5.307588 42 H 1.080323 6.936736 4.875465 8.215106 3.150750 43 H 7.627763 1.079889 9.814906 2.942620 8.521031 44 H 3.135670 8.553292 5.900994 8.606386 1.080418 45 H 9.185530 2.744353 11.344477 2.162237 9.660177 46 H 7.223578 4.025704 8.807937 2.146646 6.914869 47 H 10.900832 5.074526 13.184996 3.404342 11.001746 48 H 9.328840 5.884768 11.093799 3.405026 8.708975 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453944 2.454079 1.435156 32 H 6.803710 6.149698 8.073703 7.528167 8.391181 33 H 5.758973 4.830403 6.833899 6.069144 6.967549 34 H 7.025217 6.364584 8.232649 7.674779 8.519448 35 H 6.212833 4.763132 7.164316 5.943722 7.049515 36 H 7.669930 6.423758 8.739150 7.662497 8.737043 37 H 6.492245 5.654931 7.606769 6.901545 7.786409 38 H 6.949019 5.179067 7.790956 6.255619 7.490785 39 H 8.783244 6.971792 9.664348 8.044716 9.337188 40 H 11.151322 10.208003 12.382149 11.535900 12.559323 41 H 11.193960 9.449623 12.122897 10.524918 11.819777 42 H 9.272515 8.450199 10.385361 9.655780 10.560115 43 H 2.929261 4.299320 4.257654 5.299982 5.282682 44 H 9.813526 8.163177 10.525550 8.999630 10.154535 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282015 3.310861 0.000000 34 H 9.883801 2.593224 1.778188 0.000000 35 H 8.298856 3.058448 4.284844 4.731613 0.000000 36 H 10.024776 2.492395 4.744207 4.530223 1.775857 37 H 9.105289 2.474203 4.898337 4.856637 1.774408 38 H 8.657902 4.034870 2.573319 3.479222 3.482196 39 H 10.487609 4.308068 4.508500 4.616917 3.521159 40 H 13.918792 4.511527 6.141417 4.677859 6.460473 41 H 12.965135 5.798270 6.571216 6.156890 5.546327 42 H 11.840458 4.756653 3.631756 2.540475 6.742612 43 H 6.622557 5.156265 4.672219 5.294774 5.939018 44 H 11.140148 6.907513 4.774930 5.187968 7.120479 45 H 4.583585 6.827921 6.013221 7.077881 6.644968 46 H 4.597192 5.590514 4.285577 5.829669 3.961843 47 H 2.675919 8.947391 7.748290 9.090554 8.164301 48 H 2.675822 8.060447 6.520034 8.177860 6.189122 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980638 4.816081 0.000000 39 H 3.154544 4.693003 2.392692 0.000000 40 H 4.968653 6.177932 6.022877 4.948371 0.000000 41 H 4.521340 6.287873 4.732910 2.493789 4.298143 42 H 6.245753 7.042997 4.521809 5.253134 4.320210 43 H 6.830250 5.623396 6.644927 8.319750 9.356406 44 H 7.183592 8.308028 3.707795 4.555674 6.826777 45 H 7.949625 6.654765 7.500732 9.294891 11.201955 46 H 5.632635 5.100873 4.220612 5.945025 9.441353 47 H 9.706932 8.492579 8.837158 10.725145 13.291803 48 H 7.933107 7.349401 6.311177 8.010022 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040882 0.000000 43 H 10.464143 7.607850 0.000000 44 H 5.538053 4.166698 9.360907 0.000000 45 H 11.637430 9.366138 2.295035 10.335533 0.000000 46 H 8.426574 7.829630 4.766108 7.324021 4.295010 47 H 13.175875 11.238858 4.714305 11.498374 2.454712 48 H 10.460511 10.016753 6.315912 8.905973 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559261169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138116180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3351 2937. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000546 -0.000003687 -0.000002471 2 9 0.000000404 -0.000002326 -0.000000370 3 9 -0.000000414 0.000002051 0.000000473 4 8 -0.000000219 0.000001816 0.000000617 5 7 0.000000005 -0.000000859 0.000003291 6 7 0.000000010 -0.000000472 -0.000001584 7 7 0.000000287 0.000000739 0.000004243 8 7 0.000000438 -0.000000739 0.000005945 9 7 -0.000000460 0.000001932 -0.000000571 10 6 -0.000000093 0.000000068 0.000000244 11 6 -0.000000033 -0.000000176 -0.000001755 12 6 0.000000316 -0.000001409 0.000001454 13 6 -0.000000176 0.000000743 0.000000188 14 6 -0.000000238 0.000001095 -0.000003187 15 6 0.000000257 -0.000001235 -0.000001843 16 6 0.000000165 -0.000000532 0.000000006 17 6 -0.000000417 0.000002428 0.000000619 18 6 0.000000224 -0.000001608 -0.000001883 19 6 -0.000000053 -0.000000177 -0.000000008 20 6 -0.000000521 0.000002935 0.000000704 21 6 0.000000370 -0.000001775 0.000004298 22 6 0.000000546 -0.000003220 -0.000002129 23 6 -0.000000172 0.000001628 0.000000468 24 6 0.000000141 -0.000000844 -0.000001588 25 6 -0.000000171 0.000000376 0.000005577 26 6 0.000000316 -0.000001787 -0.000002117 27 6 -0.000000199 0.000000932 -0.000000904 28 6 0.000000043 -0.000001129 -0.000001755 29 6 -0.000000304 0.000001580 -0.000000562 30 6 -0.000000162 0.000000640 -0.000001124 31 6 -0.000000082 0.000001410 -0.000000889 32 1 0.000000224 -0.000001418 -0.000002181 33 1 0.000000300 -0.000001507 0.000001652 34 1 0.000000471 -0.000002636 0.000001107 35 1 -0.000000463 0.000002194 -0.000002728 36 1 -0.000000384 0.000001773 -0.000003099 37 1 -0.000000234 0.000000699 -0.000004521 38 1 -0.000000295 0.000001855 0.000001915 39 1 -0.000000583 0.000003458 0.000000844 40 1 0.000000224 -0.000001188 -0.000000158 41 1 -0.000000753 0.000004313 0.000000989 42 1 0.000000559 -0.000002854 0.000003835 43 1 0.000000750 -0.000004395 -0.000002363 44 1 -0.000000134 0.000001675 0.000006705 45 1 0.000000489 -0.000003111 -0.000002647 46 1 -0.000000303 0.000001647 -0.000000492 47 1 0.000000302 -0.000001859 -0.000002198 48 1 -0.000000525 0.000002957 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001848 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 0.000000055 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 7.28D-12 DEPred=-3.13D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00195 0.00323 0.00359 0.00496 0.00593 Eigenvalues --- 0.00800 0.00934 0.01159 0.01381 0.01495 Eigenvalues --- 0.01707 0.01832 0.01903 0.02088 0.02102 Eigenvalues --- 0.02150 0.02160 0.02165 0.02194 0.02201 Eigenvalues --- 0.02208 0.02215 0.02216 0.02228 0.02249 Eigenvalues --- 0.02257 0.02276 0.02287 0.02310 0.02463 Eigenvalues --- 0.02496 0.02512 0.02723 0.02903 0.03881 Eigenvalues --- 0.04930 0.05135 0.05335 0.05563 0.05610 Eigenvalues --- 0.05692 0.06005 0.06433 0.06534 0.07006 Eigenvalues --- 0.07704 0.08367 0.08410 0.09349 0.12489 Eigenvalues --- 0.14711 0.15259 0.15620 0.15934 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16021 Eigenvalues --- 0.16030 0.16063 0.16204 0.16382 0.17116 Eigenvalues --- 0.17427 0.19288 0.20008 0.21958 0.22244 Eigenvalues --- 0.22773 0.22947 0.23314 0.23851 0.24037 Eigenvalues --- 0.24145 0.24722 0.24831 0.25001 0.25042 Eigenvalues --- 0.25183 0.25510 0.25863 0.26506 0.27182 Eigenvalues --- 0.28086 0.28879 0.29359 0.30574 0.31906 Eigenvalues --- 0.32522 0.32791 0.33176 0.34511 0.34523 Eigenvalues --- 0.34558 0.34656 0.34768 0.34894 0.35059 Eigenvalues --- 0.35425 0.35488 0.35516 0.35563 0.35642 Eigenvalues --- 0.35727 0.35784 0.35985 0.36078 0.36198 Eigenvalues --- 0.36356 0.40338 0.41682 0.41997 0.42695 Eigenvalues --- 0.43254 0.43596 0.44243 0.45750 0.46151 Eigenvalues --- 0.46540 0.46883 0.47534 0.47625 0.47820 Eigenvalues --- 0.48174 0.48886 0.49466 0.50079 0.51984 Eigenvalues --- 0.52725 0.53659 0.54761 0.56363 0.60918 Eigenvalues --- 0.64888 0.66465 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.48346554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95221370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 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2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13876 0.00000 0.00000 0.00001 0.00001 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03749 -0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D11 1.05868 -0.00000 0.00000 -0.00000 -0.00000 1.05868 D12 3.12169 -0.00000 0.00000 -0.00000 -0.00000 3.12169 D13 1.97368 -0.00000 0.00000 -0.00000 -0.00000 1.97368 D14 -2.22303 0.00000 0.00000 -0.00000 -0.00000 -2.22303 D15 -0.16002 0.00000 0.00000 -0.00000 -0.00000 -0.16002 D16 -0.01593 0.00000 0.00000 0.00000 0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02909 -0.00000 0.00000 0.00000 0.00000 -3.02909 D19 0.11910 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D21 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 -0.00001 -0.00001 -0.92186 D31 1.25000 -0.00000 0.00000 -0.00001 -0.00001 1.24999 D32 -2.98755 -0.00000 0.00000 -0.00001 -0.00001 -2.98756 D33 -2.99269 -0.00000 0.00000 -0.00000 -0.00000 -2.99270 D34 -0.82083 0.00000 0.00000 -0.00000 -0.00000 -0.82084 D35 1.22480 -0.00000 0.00000 -0.00000 -0.00000 1.22479 D36 1.17418 0.00000 0.00000 -0.00000 -0.00000 1.17418 D37 -2.93714 0.00000 0.00000 -0.00000 -0.00000 -2.93715 D38 -0.89151 0.00000 0.00000 -0.00000 -0.00000 -0.89152 D39 1.22985 -0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96153 -0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99850 -0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 -0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 -0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07215 0.00000 0.00000 -0.00000 -0.00000 -3.07215 D49 0.06286 0.00000 0.00000 -0.00000 -0.00000 0.06285 D50 1.14811 -0.00000 0.00000 -0.00000 -0.00000 1.14811 D51 -2.00007 -0.00000 0.00000 -0.00000 -0.00000 -2.00007 D52 -0.97060 0.00000 0.00000 -0.00000 -0.00000 -0.97060 D53 2.16441 0.00000 0.00000 -0.00000 -0.00000 2.16441 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07272 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92987 -0.00000 0.00000 -0.00002 -0.00002 1.92985 D64 -1.22259 -0.00000 0.00000 -0.00001 -0.00001 -1.22260 D65 -2.17091 -0.00000 0.00000 -0.00001 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3.13450 D84 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92615 -0.00000 0.00000 -0.00006 -0.00006 -2.92621 D90 0.21705 -0.00000 0.00000 -0.00006 -0.00006 0.21699 D91 0.23007 -0.00000 0.00000 -0.00006 -0.00006 0.23000 D92 -2.90991 -0.00000 0.00000 -0.00006 -0.00006 -2.90997 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00001 -0.00001 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.256220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700304 2.596321 2 9 0 -3.549660 -1.001977 1.765921 3 9 0 -6.991693 -0.957343 -1.399720 4 8 0 -0.814811 0.237174 -1.265045 5 7 0 -2.120097 2.019275 0.700920 6 7 0 1.556020 -1.052323 0.249753 7 7 0 -1.849520 2.725931 -0.421284 8 7 0 -3.659707 3.572202 0.623196 9 7 0 8.633976 0.988794 -1.670952 10 6 0 -1.514322 -0.222082 -0.134166 11 6 0 -0.878582 -1.580394 0.289264 12 6 0 -1.368049 0.817728 1.004610 13 6 0 -2.998791 -0.433053 -0.467717 14 6 0 -0.819063 -2.561682 -0.885892 15 6 0 0.489748 -1.407753 0.898001 16 6 0 -3.943013 -0.807258 0.486961 17 6 0 -3.470918 -0.246536 -1.766914 18 6 0 2.659369 -0.983866 1.074635 19 6 0 -5.286037 -0.989765 0.207527 20 6 0 -4.810013 -0.418967 -2.100417 21 6 0 -3.204843 2.529822 1.300451 22 6 0 2.418027 -1.299676 2.383130 23 6 0 -5.695235 -0.787685 -1.101137 24 6 0 3.954491 -0.573915 0.498164 25 6 0 -2.799903 3.644692 -0.422050 26 6 0 5.152630 -0.726701 1.207164 27 6 0 3.991146 -0.017110 -0.786153 28 6 0 6.358186 -0.324401 0.655395 29 6 0 5.191277 0.386692 -1.349546 30 6 0 6.380406 0.235383 -0.627548 31 6 0 7.626694 0.651758 -1.204672 32 1 0 -1.529847 -1.997156 1.062294 33 1 0 -0.314024 1.082030 1.108779 34 1 0 -1.736518 0.429515 1.952986 35 1 0 -0.160768 -2.178936 -1.666567 36 1 0 -1.815339 -2.714742 -1.307433 37 1 0 -0.436308 -3.526758 -0.545862 38 1 0 -1.013351 1.183840 -1.365600 39 1 0 -2.758266 0.035193 -2.532152 40 1 0 -5.982871 -1.277146 0.984390 41 1 0 -5.163854 -0.271739 -3.113463 42 1 0 -3.614360 2.120760 2.212625 43 1 0 3.102977 -1.306452 3.217970 44 1 0 -2.867331 4.390603 -1.200749 45 1 0 5.153021 -1.174114 2.194795 46 1 0 3.064966 0.097311 -1.336582 47 1 0 7.281088 -0.447505 1.210431 48 1 0 5.211026 0.819453 -2.343288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599509 4.266339 6.292765 0.000000 5 N 5.073831 3.507968 6.083206 2.957139 0.000000 6 N 2.560102 5.326281 8.705928 3.094876 4.811663 7 N 5.960379 4.644528 6.400453 2.824264 1.353484 8 N 7.159508 4.716041 5.975877 4.772976 2.188156 9 N 9.347889 12.814689 15.748732 9.487321 11.060640 10 C 3.850951 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106403 6.372675 2.392383 3.829939 12 C 3.663078 2.941147 6.368442 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920808 4.113509 6.398382 2.824424 5.019545 15 C 1.744963 4.151477 7.839283 3.014370 4.312152 16 C 5.234456 1.352176 3.588390 3.734436 3.370176 17 C 6.251621 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247419 9.963240 4.362908 5.657014 19 C 6.542921 2.333184 2.343834 4.864741 4.395558 20 C 7.400460 4.108158 2.353839 4.134006 4.585647 21 C 5.943241 3.578989 5.813044 4.189303 1.340437 22 C 1.715500 6.006900 10.147412 5.111001 5.868546 23 C 7.498078 3.587400 1.341171 4.989564 4.889586 24 C 3.981524 7.622515 11.116112 5.149079 6.608053 25 C 7.097774 5.190460 6.301244 4.032667 2.089301 26 C 4.705410 8.724554 12.423109 6.530791 7.790329 27 C 4.969010 8.021645 11.040075 4.836446 6.611016 28 C 6.079410 9.992887 13.521960 7.446835 8.796373 29 C 6.287238 9.382883 12.256986 6.008543 7.766976 30 C 6.759309 10.289119 13.447375 7.223403 8.786674 31 C 8.190313 11.682043 14.707974 8.451895 10.025034 32 H 2.775149 2.359050 6.080665 3.304544 4.075623 33 H 3.333995 3.904389 7.419089 2.568970 2.075254 34 H 3.346761 2.317680 6.385991 3.352949 2.059646 35 H 4.388148 4.965057 6.944425 2.535070 5.202782 36 H 4.787434 3.922619 5.467322 3.117156 5.151434 37 H 3.827418 4.627291 7.092534 3.850671 5.928582 38 H 5.212755 4.584439 6.350307 0.972474 2.488643 39 H 6.458872 4.491709 4.493266 2.328814 3.846634 40 H 6.949304 2.570414 2.608443 5.836263 5.086037 41 H 8.353301 5.191075 2.597685 4.752874 5.390985 42 H 5.823629 3.155188 5.824958 4.845571 2.127998 43 H 2.452357 6.816064 11.106184 6.150551 6.684048 44 H 8.043684 6.192465 6.756514 4.633351 3.130160 45 H 4.439003 8.714942 12.667344 7.041111 8.082551 46 H 4.898494 7.388317 10.112007 3.882956 5.893236 47 H 6.779919 10.859148 14.518440 8.493547 9.732773 48 H 7.108315 9.846462 12.367444 6.149176 8.028208 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980652 2.254749 0.000000 9 N 7.612669 10.699673 12.769956 0.000000 10 C 3.203700 2.980868 4.424123 10.335177 0.000000 11 C 2.491527 4.471246 5.864761 10.046489 1.558355 12 C 3.552053 2.430273 3.603373 10.355115 1.549004 13 C 4.652372 3.361869 4.203448 11.780946 1.536038 14 C 3.034613 5.407084 6.926121 10.128284 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509600 4.206073 4.390728 12.886545 2.574252 17 C 5.475979 3.643517 4.508995 12.168143 2.548476 18 C 1.379310 6.027475 7.803351 6.864806 4.411486 19 C 6.842473 5.100142 4.860995 14.184856 3.864185 20 C 6.815483 4.634047 4.966961 13.524314 3.842719 21 C 6.049921 2.199939 1.323682 12.302912 3.533973 22 C 2.314203 6.502477 7.985701 7.765997 4.791801 23 C 7.380762 5.253306 5.111293 14.450151 4.328392 24 C 2.458302 6.739504 8.670752 5.389313 5.516479 25 C 6.441066 1.321873 1.355382 11.804539 4.085038 26 C 3.736077 7.975125 9.822367 4.831795 6.819242 27 C 2.841585 6.463032 8.567670 4.832245 5.547727 28 C 4.873932 8.822143 10.749081 3.509357 7.912665 29 C 4.224170 7.477067 9.611405 3.509702 6.841988 30 C 5.069768 8.600992 10.653760 2.595168 7.923347 31 C 6.470883 9.732138 11.800549 1.160012 9.244876 32 H 3.327989 4.960922 5.978868 10.940285 2.140712 33 H 2.964869 2.720525 4.198851 9.370288 2.164794 34 H 3.992199 3.305066 3.917076 10.999676 2.197762 35 H 2.808719 5.334823 7.110639 9.347837 2.830130 36 H 4.068725 5.512472 6.830424 11.092182 2.771375 37 H 3.274935 6.411615 7.883668 10.194415 3.500356 38 H 3.769809 1.992224 4.082008 9.654129 1.934946 39 H 5.247357 3.538595 4.824857 11.464476 2.713655 40 H 7.577936 5.923271 5.389224 15.027892 4.725702 41 H 7.554948 5.217151 5.567851 13.930179 4.711450 42 H 6.376061 3.227750 2.152911 12.899041 3.925111 43 H 3.356780 7.350614 8.733156 7.730567 5.807937 44 H 7.162083 2.101104 2.150446 12.003060 4.923931 45 H 4.091019 8.431477 10.132207 5.633757 7.126281 46 H 2.472860 5.647972 7.819005 5.649815 4.745281 47 H 5.836532 9.803122 11.670642 3.492224 8.900449 48 H 4.856591 7.561750 9.750259 3.492464 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495358 0.000000 16 C 3.166632 3.088524 1.393913 3.836899 4.492095 17 C 3.567527 3.638140 1.394850 3.628834 4.912950 18 C 3.672840 4.412566 5.890418 4.293328 2.217687 19 C 4.447604 4.387824 2.448954 4.860077 5.831909 20 C 4.745064 4.797679 2.438531 4.689774 6.168928 21 C 4.829893 2.528359 3.456516 6.032865 5.414468 22 C 3.915445 4.551713 6.182255 4.770526 2.436298 23 C 5.075604 5.073073 2.792454 5.193309 6.529553 24 C 4.941178 5.524726 7.021460 5.352911 3.586028 25 C 5.612394 3.475239 4.082848 6.531306 6.171834 26 C 6.160102 6.704144 8.326892 6.588563 4.722487 27 C 5.226340 5.711808 7.009538 5.442692 4.126748 28 C 7.354073 7.818000 9.424766 7.674236 5.972527 29 C 6.587739 6.982306 8.278092 6.710594 5.511431 30 C 7.538601 7.939876 9.404345 7.728045 6.302939 31 C 8.919308 9.263577 10.706112 9.042047 7.720026 32 H 1.093349 2.820120 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624785 34 H 2.746591 1.088989 2.863068 4.224715 3.073241 35 H 2.167668 4.191982 3.541147 1.090550 2.755885 36 H 2.171105 4.245463 2.704031 1.092561 3.447547 37 H 2.163648 4.706024 4.017889 1.092471 2.726261 38 H 3.224551 2.424406 2.713394 3.781111 3.754937 39 H 3.755492 3.879916 2.130492 3.635167 4.939396 40 H 5.160322 5.068085 3.424301 5.640292 6.474513 41 H 5.626249 5.705576 3.422498 5.392877 7.024641 42 H 4.988220 2.864106 3.753015 6.272142 5.569771 43 H 4.950271 5.422286 7.181831 5.813750 3.495924 44 H 6.467462 4.458350 4.880807 7.254571 7.021087 45 H 6.338481 6.921584 8.607565 6.861615 4.845861 46 H 4.583628 5.064761 6.148607 4.728536 3.726973 47 H 8.289282 8.743612 10.415964 8.629992 6.866002 48 H 7.054992 7.381913 8.513967 7.065270 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796946 0.000000 19 C 1.383873 2.783067 7.992583 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513227 4.145804 6.840027 4.232416 4.778895 22 C 6.655881 7.280909 1.367531 8.011360 8.551164 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900959 7.770100 1.475710 9.254445 9.142930 25 C 4.685388 4.171400 7.312131 5.296736 4.834333 26 C 9.124467 9.134620 2.509990 10.489721 10.501859 27 C 8.074405 7.529735 2.484105 9.380808 8.907815 28 C 10.313885 10.123484 3.780464 11.671813 11.503570 29 C 9.393270 8.695331 3.763727 10.681442 10.061744 30 C 10.435622 9.928695 4.269674 11.760282 11.305883 31 C 11.783397 11.148095 5.704807 13.093033 12.514810 32 H 2.751406 3.851862 4.310040 3.981761 4.822127 33 H 4.138312 4.472212 3.620795 5.461273 5.724146 34 H 2.923603 4.159669 4.700316 4.202388 5.157167 35 H 4.563393 3.834231 4.110421 5.585224 4.990109 36 H 3.374217 3.007342 5.356603 4.161297 3.855837 37 H 4.556246 4.632459 4.321519 5.524834 5.586080 38 H 3.997420 2.871700 4.913509 5.045307 4.186118 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414560 4.632645 7.091784 4.060823 5.146080 43 H 7.573215 8.317968 2.212405 8.918442 9.575400 44 H 5.569849 4.710405 8.037829 6.064795 5.264540 45 H 9.262241 9.535610 2.740301 10.628130 10.875713 46 H 7.297625 6.559055 2.673466 8.561849 7.928763 47 H 11.253145 11.158432 4.654719 12.618735 12.536237 48 H 9.718689 8.766110 4.630886 10.953002 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793280 8.844618 0.000000 24 C 7.844292 2.537824 9.783695 0.000000 25 C 2.091393 7.716385 5.337609 8.016562 0.000000 26 C 8.970006 3.031379 11.090905 1.400558 9.219881 27 C 7.913471 3.763514 9.722087 1.400302 7.723969 28 C 10.000711 4.411473 12.189545 2.421720 10.039182 29 C 9.061474 4.946476 10.952489 2.422072 8.679502 30 C 10.042840 5.207787 12.128152 2.794146 9.795085 31 C 11.274970 6.618960 13.399870 4.229302 10.875848 32 H 4.832790 4.220994 4.847031 5.694017 5.970491 33 H 3.238777 3.841952 6.110401 4.619007 3.884620 34 H 2.644441 4.520549 5.145939 5.959108 4.136297 35 H 6.343657 4.880915 5.734598 4.919097 6.513716 36 H 6.019736 5.791723 4.337015 6.413600 6.495819 37 H 6.910558 4.656835 5.955431 5.393366 7.551926 38 H 3.704340 5.656429 5.086933 5.589524 3.183998 39 H 4.594720 7.261947 3.369083 7.390192 4.181236 40 H 4.723382 8.516575 2.161418 9.974072 6.027756 41 H 5.582930 9.420940 2.144300 9.812205 5.307579 42 H 1.080323 6.936724 4.875460 8.215118 3.150750 43 H 7.627743 1.079889 9.814905 2.942624 8.521007 44 H 3.135670 8.553273 5.900986 8.606393 1.080418 45 H 9.185471 2.744345 11.344477 2.162237 9.660112 46 H 7.223680 4.025713 8.807939 2.146646 6.914981 47 H 10.900794 5.074523 13.184993 3.404343 11.001702 48 H 9.328935 5.884776 11.093798 3.405026 8.709081 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758949 4.830462 6.833886 6.069200 6.967570 34 H 7.025202 6.364628 8.232641 7.674822 8.519467 35 H 6.212851 4.763088 7.164327 5.943680 7.049501 36 H 7.669948 6.423723 8.739161 7.662462 8.737032 37 H 6.492276 5.654884 7.606791 6.901501 7.786397 38 H 6.949001 5.179095 7.790942 6.255646 7.490791 39 H 8.783237 6.971786 9.664340 8.044709 9.337180 40 H 11.151323 10.208012 12.382151 11.535908 12.559328 41 H 11.193956 9.449615 12.122890 10.524907 11.819767 42 H 9.272492 8.450259 10.385348 9.655842 10.560141 43 H 2.929254 4.299332 4.257652 5.299994 5.282689 44 H 9.813492 8.163242 10.525526 8.999700 10.154558 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282040 3.310856 0.000000 34 H 9.883822 2.593217 1.778188 0.000000 35 H 8.298839 3.058448 4.284849 4.731614 0.000000 36 H 10.024762 2.492396 4.744207 4.530220 1.775857 37 H 9.105274 2.474202 4.898337 4.856633 1.774408 38 H 8.657909 4.034869 2.573320 3.479223 3.482203 39 H 10.487599 4.308073 4.508499 4.616917 3.521165 40 H 13.918797 4.511530 6.141418 4.677861 6.460470 41 H 12.965124 5.798277 6.571215 6.156890 5.546330 42 H 11.840489 4.756646 3.631757 2.540475 6.742612 43 H 6.622564 5.156266 4.672197 5.294760 5.939021 44 H 11.140176 6.907510 4.774930 5.187968 7.120485 45 H 4.583584 6.827934 6.013168 7.077842 6.645009 46 H 4.597191 5.590502 4.285678 5.829740 3.961762 47 H 2.675920 8.947398 7.748260 9.090532 8.164325 48 H 2.675821 8.060437 6.520114 8.177921 6.189060 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816085 0.000000 39 H 3.154551 4.693008 2.392688 0.000000 40 H 4.968647 6.177927 6.022875 4.948371 0.000000 41 H 4.521345 6.287878 4.732906 2.493789 4.298143 42 H 6.245747 7.042991 4.521810 5.253132 4.320205 43 H 6.830255 5.623409 6.644910 8.319741 9.356408 44 H 7.183592 8.308029 3.707795 4.555669 6.826771 45 H 7.949665 6.654828 7.500701 9.294886 11.201954 46 H 5.632572 5.100788 4.220671 5.945022 9.441366 47 H 9.706955 8.492618 8.837135 10.725136 13.291802 48 H 7.933053 7.349331 6.311222 8.010015 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040877 0.000000 43 H 10.464138 7.607833 0.000000 44 H 5.538043 4.166697 9.360881 0.000000 45 H 11.637430 9.366081 2.295012 10.335465 0.000000 46 H 8.426564 7.829726 4.766124 7.324135 4.295011 47 H 13.175869 11.238824 4.714299 11.498325 2.454710 48 H 10.460497 10.016845 6.315927 8.906085 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560095573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138950496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1437 728. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000473 -0.000003346 -0.000002366 2 9 0.000000387 -0.000002330 -0.000000348 3 9 -0.000000448 0.000002048 0.000000451 4 8 -0.000000360 0.000001697 0.000000587 5 7 0.000000151 -0.000000888 0.000003468 6 7 -0.000000007 -0.000000507 -0.000001539 7 7 -0.000000185 0.000000387 0.000004026 8 7 0.000000237 -0.000000938 0.000005521 9 7 -0.000000484 0.000001921 -0.000000564 10 6 -0.000000011 0.000000111 0.000000322 11 6 0.000000081 -0.000000465 -0.000001866 12 6 0.000000285 -0.000001296 0.000001457 13 6 -0.000000127 0.000000676 0.000000264 14 6 -0.000000322 0.000001208 -0.000003125 15 6 0.000000233 -0.000001282 -0.000001897 16 6 0.000000301 -0.000000550 -0.000000016 17 6 -0.000000455 0.000002492 0.000000562 18 6 0.000000247 -0.000001326 -0.000001728 19 6 -0.000000184 -0.000000150 -0.000000114 20 6 -0.000000473 0.000002920 0.000000679 21 6 0.000000558 -0.000001718 0.000004354 22 6 0.000000644 -0.000003512 -0.000002287 23 6 -0.000000106 0.000001611 0.000000595 24 6 0.000000133 -0.000000875 -0.000001631 25 6 0.000000182 0.000000935 0.000005936 26 6 0.000000253 -0.000001734 -0.000002168 27 6 -0.000000166 0.000000905 -0.000000862 28 6 0.000000069 -0.000001118 -0.000001883 29 6 -0.000000309 0.000001586 -0.000000522 30 6 -0.000000183 0.000000603 -0.000001037 31 6 -0.000000051 0.000001432 -0.000000913 32 1 0.000000190 -0.000001472 -0.000002170 33 1 0.000000295 -0.000001468 0.000001651 34 1 0.000000453 -0.000002589 0.000001120 35 1 -0.000000454 0.000002217 -0.000002762 36 1 -0.000000415 0.000001767 -0.000003123 37 1 -0.000000216 0.000000714 -0.000004537 38 1 -0.000000236 0.000001854 0.000001969 39 1 -0.000000592 0.000003433 0.000000823 40 1 0.000000250 -0.000001180 -0.000000146 41 1 -0.000000745 0.000004302 0.000001001 42 1 0.000000538 -0.000002887 0.000003862 43 1 0.000000767 -0.000004470 -0.000002398 44 1 -0.000000178 0.000001650 0.000006702 45 1 0.000000496 -0.000003192 -0.000002644 46 1 -0.000000294 0.000001710 -0.000000464 47 1 0.000000300 -0.000001900 -0.000002223 48 1 -0.000000523 0.000003013 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000058 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= 1.50D-11 DEPred=-2.26D-11 R=-6.65D-01 Trust test=-6.65D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00322 0.00364 0.00498 0.00592 Eigenvalues --- 0.00801 0.00935 0.01160 0.01378 0.01496 Eigenvalues --- 0.01701 0.01838 0.01907 0.02089 0.02102 Eigenvalues --- 0.02150 0.02159 0.02168 0.02194 0.02201 Eigenvalues --- 0.02208 0.02215 0.02216 0.02228 0.02249 Eigenvalues --- 0.02257 0.02276 0.02287 0.02311 0.02470 Eigenvalues --- 0.02502 0.02514 0.02724 0.03041 0.03884 Eigenvalues --- 0.04927 0.05129 0.05334 0.05563 0.05611 Eigenvalues --- 0.05693 0.06011 0.06441 0.06547 0.06990 Eigenvalues --- 0.07707 0.08397 0.08472 0.09348 0.12483 Eigenvalues --- 0.14691 0.15247 0.15576 0.15936 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16016 Eigenvalues --- 0.16033 0.16069 0.16210 0.16374 0.17148 Eigenvalues --- 0.17421 0.19387 0.20231 0.21950 0.22265 Eigenvalues --- 0.22770 0.22974 0.23310 0.23841 0.24072 Eigenvalues --- 0.24158 0.24742 0.24783 0.25004 0.25037 Eigenvalues --- 0.25197 0.25518 0.25876 0.26495 0.27225 Eigenvalues --- 0.28167 0.28878 0.29408 0.30649 0.31935 Eigenvalues --- 0.32495 0.32935 0.33259 0.34512 0.34527 Eigenvalues --- 0.34569 0.34655 0.34798 0.34902 0.35053 Eigenvalues --- 0.35455 0.35488 0.35520 0.35561 0.35644 Eigenvalues --- 0.35728 0.35789 0.35987 0.36088 0.36214 Eigenvalues --- 0.36362 0.40337 0.41713 0.41994 0.42693 Eigenvalues --- 0.43310 0.43604 0.44272 0.45708 0.46185 Eigenvalues --- 0.46547 0.46903 0.47547 0.47631 0.47827 Eigenvalues --- 0.48149 0.48915 0.49501 0.50174 0.51991 Eigenvalues --- 0.52720 0.53661 0.54804 0.56387 0.60965 Eigenvalues --- 0.64894 0.66456 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.47629762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51401 0.48599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 -0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 -0.00000 0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11328 0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20534 0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 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3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.732386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700307 2.596324 2 9 0 -3.549656 -1.001976 1.765925 3 9 0 -6.991697 -0.957345 -1.399709 4 8 0 -0.814812 0.237164 -1.265050 5 7 0 -2.120093 2.019276 0.700906 6 7 0 1.556019 -1.052323 0.249756 7 7 0 -1.849513 2.725927 -0.421301 8 7 0 -3.659698 3.572209 0.623174 9 7 0 8.633972 0.988810 -1.670944 10 6 0 -1.514322 -0.222086 -0.134167 11 6 0 -0.878583 -1.580397 0.289268 12 6 0 -1.368048 0.817730 1.004603 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819065 -2.561689 -0.885885 15 6 0 0.489748 -1.407754 0.898004 16 6 0 -3.943012 -0.807259 0.486966 17 6 0 -3.470921 -0.246542 -1.766912 18 6 0 2.659369 -0.983868 1.074637 19 6 0 -5.286037 -0.989766 0.207535 20 6 0 -4.810017 -0.418973 -2.100412 21 6 0 -3.204837 2.529831 1.300435 22 6 0 2.418028 -1.299682 2.383131 23 6 0 -5.695238 -0.787688 -1.101129 24 6 0 3.954490 -0.573914 0.498165 25 6 0 -2.799892 3.644691 -0.422072 26 6 0 5.152634 -0.726735 1.207151 27 6 0 3.991139 -0.017071 -0.786135 28 6 0 6.358189 -0.324431 0.655383 29 6 0 5.191269 0.386736 -1.349526 30 6 0 6.380404 0.235392 -0.627543 31 6 0 7.626690 0.651771 -1.204665 32 1 0 -1.529848 -1.997155 1.062300 33 1 0 -0.314022 1.082030 1.108772 34 1 0 -1.736519 0.429522 1.952981 35 1 0 -0.160772 -2.178945 -1.666562 36 1 0 -1.815342 -2.714750 -1.307423 37 1 0 -0.436310 -3.526763 -0.545852 38 1 0 -1.013349 1.183831 -1.365607 39 1 0 -2.758271 0.035186 -2.532151 40 1 0 -5.982869 -1.277145 0.984400 41 1 0 -5.163860 -0.271745 -3.113457 42 1 0 -3.614357 2.120775 2.212610 43 1 0 3.102981 -1.306458 3.217970 44 1 0 -2.867317 4.390599 -1.200774 45 1 0 5.153027 -1.174179 2.194768 46 1 0 3.064956 0.097377 -1.336552 47 1 0 7.281094 -0.447563 1.210407 48 1 0 5.211014 0.819527 -2.343255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599513 4.266339 6.292765 0.000000 5 N 5.073839 3.507974 6.083205 2.957138 0.000000 6 N 2.560102 5.326277 8.705929 3.094875 4.811659 7 N 5.960385 4.644535 6.400455 2.824262 1.353484 8 N 7.159517 4.716054 5.975879 4.772975 2.188156 9 N 9.347888 12.814683 15.748734 9.487321 11.060627 10 C 3.850954 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106400 6.372676 2.392383 3.829940 12 C 3.663085 2.941149 6.368441 2.407166 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855123 14 C 3.920806 4.113505 6.398384 2.824423 5.019544 15 C 1.744963 4.151473 7.839283 3.014371 4.312152 16 C 5.234456 1.352176 3.588391 3.734436 3.370179 17 C 6.251623 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247415 9.963240 4.362910 5.657014 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585644 21 C 5.943250 3.579000 5.813043 4.189302 1.340436 22 C 1.715500 6.006899 10.147413 5.111005 5.868553 23 C 7.498078 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622510 11.116112 5.149080 6.608049 25 C 7.097781 5.190472 6.301249 4.032666 2.089301 26 C 4.705410 8.724554 12.423110 6.530795 7.790341 27 C 4.969008 8.021636 11.040075 4.836441 6.610988 28 C 6.079410 9.992886 13.521961 7.446838 8.796380 29 C 6.287237 9.382874 12.256987 6.008538 7.766948 30 C 6.759308 10.289114 13.447376 7.223403 8.786664 31 C 8.190312 11.682038 14.707975 8.451894 10.025022 32 H 2.775148 2.359046 6.080665 3.304544 4.075625 33 H 3.334002 3.904390 7.419088 2.568972 2.075253 34 H 3.346771 2.317680 6.385986 3.352949 2.059646 35 H 4.388146 4.965054 6.944426 2.535067 5.202779 36 H 4.787431 3.922615 5.467324 3.117154 5.151433 37 H 3.827414 4.627287 7.092536 3.850670 5.928582 38 H 5.212758 4.584441 6.350310 0.972474 2.488640 39 H 6.458875 4.491709 4.493266 2.328813 3.846628 40 H 6.949301 2.570413 2.608444 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752874 5.390980 42 H 5.823640 3.155200 5.824954 4.845571 2.127998 43 H 2.452358 6.816064 11.106185 6.150556 6.684057 44 H 8.043691 6.192476 6.756522 4.633350 3.130160 45 H 4.439004 8.714945 12.667344 7.041118 8.082578 46 H 4.898491 7.388304 10.112007 3.882944 5.893188 47 H 6.779919 10.859150 14.518442 8.493553 9.732790 48 H 7.108313 9.846450 12.367445 6.149167 8.028166 6 7 8 9 10 6 N 0.000000 7 N 5.130608 0.000000 8 N 6.980647 2.254748 0.000000 9 N 7.612670 10.699657 12.769935 0.000000 10 C 3.203698 2.980868 4.424124 10.335174 0.000000 11 C 2.491527 4.471245 5.864763 10.046490 1.558355 12 C 3.552050 2.430273 3.603374 10.355107 1.549003 13 C 4.652371 3.361871 4.203450 11.780945 1.536038 14 C 3.034615 5.407082 6.926121 10.128291 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509597 4.206078 4.390736 12.886542 2.574251 17 C 5.475980 3.643515 4.508992 12.168145 2.548477 18 C 1.379310 6.027472 7.803349 6.864806 4.411487 19 C 6.842472 5.100147 4.861003 14.184854 3.864185 20 C 6.815484 4.634046 4.966959 13.524317 3.842718 21 C 6.049917 2.199939 1.323682 12.302896 3.533973 22 C 2.314203 6.502482 7.985708 7.765995 4.791804 23 C 7.380762 5.253308 5.111296 14.450152 4.328392 24 C 2.458302 6.739498 8.670745 5.389313 5.516479 25 C 6.441060 1.321873 1.355381 11.804517 4.085039 26 C 3.736074 7.975136 9.822379 4.831795 6.819245 27 C 2.841589 6.462999 8.567636 4.832244 5.547719 28 C 4.873931 8.822149 10.749088 3.509358 7.912667 29 C 4.224173 7.477034 9.611368 3.509702 6.841982 30 C 5.069768 8.600979 10.653745 2.595168 7.923345 31 C 6.470883 9.732123 11.800530 1.160012 9.244874 32 H 3.327989 4.960924 5.978872 10.940286 2.140712 33 H 2.964866 2.720524 4.198850 9.370279 2.164795 34 H 3.992199 3.305066 3.917076 10.999670 2.197761 35 H 2.808722 5.334819 7.110636 9.347846 2.830129 36 H 4.068727 5.512471 6.830425 11.092190 2.771375 37 H 3.274938 6.411613 7.883670 10.194423 3.500355 38 H 3.769805 1.992221 4.082005 9.654122 1.934946 39 H 5.247359 3.538589 4.824851 11.464479 2.713655 40 H 7.577933 5.923277 5.389235 15.027889 4.725701 41 H 7.554950 5.217148 5.567845 13.930184 4.711450 42 H 6.376060 3.227751 2.152911 12.899028 3.925113 43 H 3.356780 7.350620 8.733166 7.730563 5.807940 44 H 7.162076 2.101104 2.150446 12.003036 4.923932 45 H 4.091013 8.431502 10.132237 5.633758 7.126287 46 H 2.472867 5.647917 7.818948 5.649815 4.745268 47 H 5.836529 9.803137 11.670661 3.492224 8.900453 48 H 4.856595 7.561700 9.750205 3.492463 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836897 4.492093 17 C 3.567529 3.638138 1.394850 3.628836 4.912951 18 C 3.672840 4.412567 5.890418 4.293328 2.217687 19 C 4.447603 4.387824 2.448954 4.860076 5.831908 20 C 4.745066 4.797677 2.438531 4.689776 6.168929 21 C 4.829895 2.528359 3.456517 6.032866 5.414470 22 C 3.915445 4.551719 6.182257 4.770524 2.436298 23 C 5.075604 5.073071 2.792453 5.193310 6.529553 24 C 4.941178 5.524723 7.021460 5.352913 3.586028 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160099 6.704154 8.326894 6.588554 4.722485 27 C 5.226344 5.711788 7.009534 5.442710 4.126750 28 C 7.354071 7.818007 9.424767 7.674230 5.972525 29 C 6.587743 6.982286 8.278089 6.710611 5.511432 30 C 7.538602 7.939869 9.404344 7.728050 6.302940 31 C 8.919309 9.263570 10.706111 9.042054 7.720026 32 H 1.093349 2.820122 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624785 34 H 2.746593 1.088989 2.863066 4.224716 3.073244 35 H 2.167667 4.191981 3.541146 1.090550 2.755886 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781110 3.754936 39 H 3.755494 3.879913 2.130492 3.635171 4.939399 40 H 5.160320 5.068085 3.424301 5.640291 6.474511 41 H 5.626251 5.705573 3.422498 5.392881 7.024643 42 H 4.988224 2.864108 3.753015 6.272144 5.569774 43 H 4.950271 5.422293 7.181833 5.813748 3.495925 44 H 6.467463 4.458351 4.880812 7.254571 7.021086 45 H 6.338475 6.921605 8.607568 6.861596 4.845857 46 H 4.583635 5.064725 6.148599 4.728568 3.726977 47 H 8.289279 8.743625 10.415967 8.629980 6.865999 48 H 7.054998 7.381884 8.513961 7.065296 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796948 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145800 6.840027 4.232420 4.778891 22 C 6.655881 7.280913 1.367531 8.011360 8.551166 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900956 7.770102 1.475710 9.254444 9.142931 25 C 4.685396 4.171399 7.312128 5.296746 4.834335 26 C 9.124468 9.134623 2.509989 10.489721 10.501861 27 C 8.074400 7.529736 2.484105 9.380805 8.907816 28 C 10.313885 10.123487 3.780463 11.671813 11.503572 29 C 9.393264 8.695332 3.763726 10.681439 10.061745 30 C 10.435620 9.928697 4.269673 11.760280 11.305886 31 C 11.783395 11.148097 5.704806 13.093031 12.514813 32 H 2.751404 3.851863 4.310039 3.981760 4.822127 33 H 4.138312 4.472211 3.620795 5.461272 5.724145 34 H 2.923600 4.159666 4.700318 4.202384 5.157162 35 H 4.563391 3.834233 4.110422 5.585224 4.990111 36 H 3.374216 3.007345 5.356603 4.161297 3.855840 37 H 4.556245 4.632462 4.321519 5.524834 5.586083 38 H 3.997423 2.871702 4.913508 5.045310 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414564 4.632641 7.091786 4.060825 5.146074 43 H 7.573215 8.317972 2.212404 8.918443 9.575403 44 H 5.569858 4.710406 8.037826 6.064806 5.264543 45 H 9.262243 9.535612 2.740300 10.628131 10.875714 46 H 7.297616 6.559053 2.673466 8.561843 7.928764 47 H 11.253146 11.158435 4.654718 12.618737 12.536240 48 H 9.718682 8.766109 4.630886 10.952997 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793279 8.844619 0.000000 24 C 7.844287 2.537824 9.783695 0.000000 25 C 2.091393 7.716390 5.337615 8.016554 0.000000 26 C 8.970019 3.031380 11.090905 1.400558 9.219891 27 C 7.913441 3.763511 9.722086 1.400302 7.723933 28 C 10.000719 4.411473 12.189546 2.421720 10.039187 29 C 9.061443 4.946473 10.952489 2.422072 8.679464 30 C 10.042828 5.207785 12.128153 2.794146 9.795068 31 C 11.274956 6.618959 13.399870 4.229301 10.875828 32 H 4.832794 4.220994 4.847031 5.694017 5.970495 33 H 3.238776 3.841959 6.110400 4.619004 3.884618 34 H 2.644441 4.520558 5.145934 5.959108 4.136297 35 H 6.343656 4.880914 5.734599 4.919100 6.513713 36 H 6.019738 5.791721 4.337017 6.413602 6.495820 37 H 6.910560 4.656832 5.955433 5.393368 7.551927 38 H 3.704337 5.656432 5.086936 5.589520 3.183996 39 H 4.594713 7.261952 3.369083 7.390195 4.181232 40 H 4.723389 8.516574 2.161418 9.974070 6.027768 41 H 5.582924 9.420943 2.144300 9.812208 5.307577 42 H 1.080323 6.936734 4.875457 8.215116 3.150750 43 H 7.627753 1.079889 9.814906 2.942622 8.521014 44 H 3.135670 8.553277 5.900993 8.606384 1.080418 45 H 9.185501 2.744349 11.344477 2.162237 9.660139 46 H 7.223630 4.025709 8.807937 2.146646 6.914922 47 H 10.900813 5.074525 13.184994 3.404342 11.001718 48 H 9.328889 5.884772 11.093797 3.405026 8.709025 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391181 33 H 5.758962 4.830436 6.833894 6.069176 6.967563 34 H 7.025214 6.364611 8.232649 7.674806 8.519462 35 H 6.212843 4.763109 7.164321 5.943700 7.049508 36 H 7.669939 6.423740 8.739156 7.662479 8.737037 37 H 6.492262 5.654907 7.606781 6.901523 7.786403 38 H 6.949006 5.179078 7.790945 6.255630 7.490784 39 H 8.783240 6.971788 9.664343 8.044711 9.337183 40 H 11.151322 10.208007 12.382149 11.535904 12.559325 41 H 11.193959 9.449619 12.122894 10.524911 11.819771 42 H 9.272507 8.450233 10.385359 9.655815 10.560132 43 H 2.929258 4.299326 4.257653 5.299988 5.282686 44 H 9.813502 8.163204 10.525530 8.999659 10.154540 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282031 3.310857 0.000000 34 H 9.883816 2.593220 1.778188 0.000000 35 H 8.298847 3.058448 4.284848 4.731614 0.000000 36 H 10.024769 2.492396 4.744207 4.530221 1.775857 37 H 9.105282 2.474202 4.898338 4.856635 1.774408 38 H 8.657902 4.034870 2.573319 3.479222 3.482201 39 H 10.487603 4.308075 4.508498 4.616913 3.521167 40 H 13.918794 4.511527 6.141417 4.677857 6.460468 41 H 12.965128 5.798278 6.571214 6.156885 5.546333 42 H 11.840477 4.756652 3.631757 2.540476 6.742612 43 H 6.622561 5.156266 4.672205 5.294770 5.939020 44 H 11.140154 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827928 6.013194 7.077865 6.644989 46 H 4.597191 5.590508 4.285633 5.829710 3.961801 47 H 2.675919 8.947395 7.748276 9.090547 8.164313 48 H 2.675821 8.060442 6.520079 8.177895 6.189090 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154555 4.693012 2.392690 0.000000 40 H 4.968646 6.177925 6.022878 4.948371 0.000000 41 H 4.521350 6.287882 4.732909 2.493789 4.298143 42 H 6.245750 7.042995 4.521808 5.253125 4.320209 43 H 6.830254 5.623405 6.644914 8.319746 9.356407 44 H 7.183593 8.308029 3.707794 4.555665 6.826784 45 H 7.949646 6.654798 7.500711 9.294889 11.201954 46 H 5.632603 5.100829 4.220639 5.945023 9.441359 47 H 9.706944 8.492600 8.837142 10.725140 13.291802 48 H 7.933079 7.349365 6.311197 8.010017 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040869 0.000000 43 H 10.464141 7.607845 0.000000 44 H 5.538043 4.166697 9.360888 0.000000 45 H 11.637431 9.366113 2.295023 10.335492 0.000000 46 H 8.426569 7.829682 4.766116 7.324074 4.295010 47 H 13.175872 11.238845 4.714302 11.498341 2.454711 48 H 10.460502 10.016803 6.315919 8.906023 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559906198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138761213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000611 -0.000003536 -0.000002344 2 9 0.000000409 -0.000002305 -0.000000364 3 9 -0.000000338 0.000002054 0.000000504 4 8 -0.000000298 0.000001686 0.000000655 5 7 0.000000168 -0.000000906 0.000003411 6 7 -0.000000038 -0.000000437 -0.000001712 7 7 0.000000052 0.000000617 0.000004192 8 7 0.000000262 -0.000000834 0.000005845 9 7 -0.000000237 0.000001990 -0.000000668 10 6 -0.000000019 0.000000187 0.000000140 11 6 0.000000021 -0.000000416 -0.000001819 12 6 0.000000288 -0.000001363 0.000001569 13 6 -0.000000106 0.000000690 0.000000236 14 6 -0.000000278 0.000001192 -0.000003132 15 6 0.000000222 -0.000001234 -0.000001890 16 6 0.000000078 -0.000000576 -0.000000069 17 6 -0.000000390 0.000002449 0.000000655 18 6 0.000000183 -0.000001570 -0.000001824 19 6 0.000000060 -0.000000157 0.000000083 20 6 -0.000000501 0.000002930 0.000000701 21 6 0.000000365 -0.000001656 0.000004281 22 6 0.000000515 -0.000003320 -0.000002128 23 6 -0.000000311 0.000001606 0.000000392 24 6 0.000000134 -0.000000819 -0.000001576 25 6 -0.000000002 0.000000635 0.000005660 26 6 0.000000365 -0.000001773 -0.000002023 27 6 -0.000000165 0.000000910 -0.000000966 28 6 0.000000164 -0.000000952 -0.000002012 29 6 -0.000000060 0.000001553 -0.000000531 30 6 0.000000037 0.000000679 -0.000001178 31 6 -0.000000739 0.000001206 -0.000000597 32 1 0.000000197 -0.000001419 -0.000002202 33 1 0.000000306 -0.000001507 0.000001650 34 1 0.000000488 -0.000002599 0.000001109 35 1 -0.000000453 0.000002211 -0.000002769 36 1 -0.000000377 0.000001779 -0.000003098 37 1 -0.000000228 0.000000715 -0.000004516 38 1 -0.000000284 0.000001811 0.000001949 39 1 -0.000000603 0.000003450 0.000000822 40 1 0.000000202 -0.000001185 -0.000000175 41 1 -0.000000744 0.000004304 0.000000980 42 1 0.000000615 -0.000002900 0.000003791 43 1 0.000000739 -0.000004446 -0.000002377 44 1 -0.000000143 0.000001666 0.000006699 45 1 0.000000473 -0.000003074 -0.000002651 46 1 -0.000000329 0.000001608 -0.000000505 47 1 0.000000237 -0.000001820 -0.000002183 48 1 -0.000000547 0.000002877 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001845 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 0.000000092 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= -3.59D-11 DEPred=-1.73D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00337 0.00345 0.00580 0.00598 Eigenvalues --- 0.00835 0.00923 0.01175 0.01460 0.01495 Eigenvalues --- 0.01689 0.01830 0.01905 0.02087 0.02103 Eigenvalues --- 0.02151 0.02163 0.02172 0.02196 0.02199 Eigenvalues --- 0.02208 0.02212 0.02216 0.02242 0.02256 Eigenvalues --- 0.02258 0.02277 0.02287 0.02312 0.02465 Eigenvalues --- 0.02508 0.02514 0.02733 0.02992 0.03882 Eigenvalues --- 0.04929 0.05146 0.05338 0.05589 0.05610 Eigenvalues --- 0.05686 0.05981 0.06398 0.06518 0.07027 Eigenvalues --- 0.07705 0.08339 0.08425 0.09341 0.12466 Eigenvalues --- 0.14627 0.15251 0.15553 0.15933 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16013 Eigenvalues --- 0.16027 0.16053 0.16167 0.16385 0.17140 Eigenvalues --- 0.17462 0.19477 0.19886 0.21951 0.22205 Eigenvalues --- 0.22754 0.22905 0.23277 0.23866 0.23966 Eigenvalues --- 0.24156 0.24706 0.24837 0.24974 0.25045 Eigenvalues --- 0.25200 0.25541 0.25856 0.26519 0.27173 Eigenvalues --- 0.28165 0.28880 0.29378 0.30365 0.31904 Eigenvalues --- 0.32463 0.32651 0.33227 0.34506 0.34528 Eigenvalues --- 0.34539 0.34641 0.34789 0.34847 0.35044 Eigenvalues --- 0.35399 0.35488 0.35512 0.35570 0.35645 Eigenvalues --- 0.35728 0.35782 0.35984 0.36076 0.36170 Eigenvalues --- 0.36396 0.40064 0.41529 0.41990 0.42680 Eigenvalues --- 0.43207 0.43610 0.44180 0.45761 0.46151 Eigenvalues --- 0.46494 0.46863 0.47529 0.47609 0.47800 Eigenvalues --- 0.48165 0.48936 0.49480 0.50070 0.51975 Eigenvalues --- 0.52713 0.53646 0.54748 0.56354 0.60956 Eigenvalues --- 0.64818 0.66653 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.31882270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30854 0.69146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -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 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.741230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700297 2.596324 2 9 0 -3.549660 -1.001985 1.765920 3 9 0 -6.991693 -0.957347 -1.399722 4 8 0 -0.814811 0.237174 -1.265043 5 7 0 -2.120101 2.019276 0.700918 6 7 0 1.556021 -1.052321 0.249755 7 7 0 -1.849520 2.725932 -0.421286 8 7 0 -3.659709 3.572205 0.623189 9 7 0 8.633977 0.988789 -1.670955 10 6 0 -1.514323 -0.222082 -0.134164 11 6 0 -0.878581 -1.580393 0.289267 12 6 0 -1.368053 0.817730 1.004611 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819062 -2.561681 -0.885889 15 6 0 0.489749 -1.407750 0.898003 16 6 0 -3.943013 -0.807264 0.486961 17 6 0 -3.470918 -0.246535 -1.766913 18 6 0 2.659370 -0.983864 1.074636 19 6 0 -5.286037 -0.989772 0.207526 20 6 0 -4.810012 -0.418967 -2.100417 21 6 0 -3.204848 2.529824 1.300446 22 6 0 2.418029 -1.299674 2.383131 23 6 0 -5.695235 -0.787688 -1.101138 24 6 0 3.954492 -0.573914 0.498164 25 6 0 -2.799900 3.644695 -0.422054 26 6 0 5.152633 -0.726709 1.207160 27 6 0 3.991145 -0.017102 -0.786150 28 6 0 6.358189 -0.324411 0.655390 29 6 0 5.191277 0.386699 -1.349543 30 6 0 6.380408 0.235381 -0.627549 31 6 0 7.626695 0.651755 -1.204674 32 1 0 -1.529846 -1.997155 1.062297 33 1 0 -0.314029 1.082032 1.108783 34 1 0 -1.736526 0.429517 1.952987 35 1 0 -0.160769 -2.178934 -1.666565 36 1 0 -1.815339 -2.714742 -1.307428 37 1 0 -0.436305 -3.526756 -0.545859 38 1 0 -1.013350 1.183840 -1.365597 39 1 0 -2.758266 0.035197 -2.532150 40 1 0 -5.982870 -1.277156 0.984388 41 1 0 -5.163854 -0.271736 -3.113462 42 1 0 -3.614369 2.120763 2.212619 43 1 0 3.102981 -1.306451 3.217970 44 1 0 -2.867325 4.390606 -1.200753 45 1 0 5.153024 -1.174129 2.194788 46 1 0 3.064965 0.097327 -1.336576 47 1 0 7.281091 -0.447522 1.210423 48 1 0 5.211025 0.819467 -2.343283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599507 4.266339 6.292764 0.000000 5 N 5.073831 3.507975 6.083205 2.957138 0.000000 6 N 2.560102 5.326280 8.705929 3.094875 4.811665 7 N 5.960377 4.644535 6.400455 2.824263 1.353484 8 N 7.159510 4.716054 5.975879 4.772975 2.188156 9 N 9.347889 12.814691 15.748733 9.487323 11.060646 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372676 2.392383 3.829940 12 C 3.663078 2.941150 6.368441 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113503 6.398381 2.824423 5.019544 15 C 1.744963 4.151476 7.839284 3.014369 4.312153 16 C 5.234456 1.352176 3.588391 3.734436 3.370180 17 C 6.251622 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247420 9.963241 4.362908 5.657018 19 C 6.542922 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585644 21 C 5.943244 3.579000 5.813043 4.189302 1.340436 22 C 1.715500 6.006902 10.147415 5.111001 5.868551 23 C 7.498079 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622516 11.116113 5.149080 6.608058 25 C 7.097773 5.190473 6.301250 4.032667 2.089301 26 C 4.705410 8.724557 12.423110 6.530792 7.790338 27 C 4.969009 8.021646 11.040076 4.836447 6.611016 28 C 6.079410 9.992890 13.521961 7.446836 8.796382 29 C 6.287238 9.382885 12.256987 6.008543 7.766977 30 C 6.759309 10.289121 13.447376 7.223405 8.786680 31 C 8.190312 11.682046 14.707975 8.451896 10.025040 32 H 2.775150 2.359046 6.080667 3.304544 4.075624 33 H 3.333993 3.904391 7.419088 2.568972 2.075253 34 H 3.346765 2.317682 6.385987 3.352949 2.059646 35 H 4.388149 4.965052 6.944422 2.535068 5.202780 36 H 4.787435 3.922611 5.467321 3.117156 5.151433 37 H 3.827420 4.627285 7.092535 3.850670 5.928582 38 H 5.212751 4.584441 6.350310 0.972474 2.488641 39 H 6.458872 4.491710 4.493266 2.328813 3.846628 40 H 6.949304 2.570413 2.608444 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752874 5.390980 42 H 5.823635 3.155200 5.824954 4.845571 2.127998 43 H 2.452358 6.816067 11.106187 6.150551 6.684055 44 H 8.043682 6.192477 6.756523 4.633351 3.130160 45 H 4.439003 8.714945 12.667345 7.041112 8.082563 46 H 4.898493 7.388317 10.112008 3.882955 5.893232 47 H 6.779919 10.859152 14.518441 8.493549 9.732785 48 H 7.108314 9.846463 12.367445 6.149176 8.028207 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980654 2.254748 0.000000 9 N 7.612669 10.699676 12.769959 0.000000 10 C 3.203701 2.980869 4.424125 10.335179 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552057 2.430273 3.603374 10.355121 1.549004 13 C 4.652372 3.361871 4.203451 11.780948 1.536038 14 C 3.034612 5.407083 6.926121 10.128284 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509599 4.206078 4.390737 12.886547 2.574251 17 C 5.475980 3.643515 4.508992 12.168144 2.548477 18 C 1.379310 6.027475 7.803354 6.864806 4.411488 19 C 6.842473 5.100147 4.861003 14.184857 3.864185 20 C 6.815484 4.634046 4.966959 13.524314 3.842718 21 C 6.049924 2.199939 1.323682 12.302918 3.533973 22 C 2.314203 6.502479 7.985706 7.765997 4.791802 23 C 7.380762 5.253308 5.111296 14.450152 4.328392 24 C 2.458302 6.739506 8.670756 5.389313 5.516481 25 C 6.441066 1.321873 1.355381 11.804539 4.085040 26 C 3.736076 7.975131 9.822375 4.831795 6.819244 27 C 2.841586 6.463028 8.567668 4.832244 5.547728 28 C 4.873932 8.822149 10.749090 3.509358 7.912667 29 C 4.224171 7.477064 9.611403 3.509702 6.841990 30 C 5.069768 8.600994 10.653764 2.595168 7.923350 31 C 6.470883 9.732141 11.800552 1.160012 9.244879 32 H 3.327989 4.960923 5.978872 10.940285 2.140712 33 H 2.964874 2.720524 4.198850 9.370296 2.164795 34 H 3.992206 3.305066 3.917076 10.999685 2.197761 35 H 2.808719 5.334820 7.110637 9.347837 2.830129 36 H 4.068725 5.512472 6.830424 11.092182 2.771375 37 H 3.274934 6.411614 7.883670 10.194411 3.500355 38 H 3.769807 1.992222 4.082006 9.654129 1.934946 39 H 5.247357 3.538590 4.824851 11.464476 2.713655 40 H 7.577935 5.923277 5.389234 15.027893 4.725702 41 H 7.554949 5.217148 5.567845 13.930179 4.711450 42 H 6.376067 3.227751 2.152911 12.899050 3.925112 43 H 3.356780 7.350616 8.733164 7.730566 5.807939 44 H 7.162082 2.101104 2.150446 12.003058 4.923933 45 H 4.091017 8.431485 10.132219 5.633758 7.126284 46 H 2.472862 5.647963 7.818996 5.649815 4.745281 47 H 5.836531 9.803129 11.670654 3.492225 8.900452 48 H 4.856592 7.561744 9.750253 3.492463 7.155091 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492095 17 C 3.567529 3.638138 1.394850 3.628835 4.912951 18 C 3.672840 4.412571 5.890419 4.293327 2.217687 19 C 4.447603 4.387824 2.448954 4.860074 5.831909 20 C 4.745066 4.797677 2.438531 4.689775 6.168929 21 C 4.829895 2.528359 3.456518 6.032865 5.414471 22 C 3.915445 4.551718 6.182257 4.770525 2.436298 23 C 5.075604 5.073071 2.792453 5.193308 6.529553 24 C 4.941178 5.524732 7.021461 5.352910 3.586028 25 C 5.612396 3.475239 4.082853 6.531307 6.171834 26 C 6.160101 6.704153 8.326893 6.588559 4.722486 27 C 5.226341 5.711811 7.009539 5.442695 4.126748 28 C 7.354072 7.818009 9.424768 7.674233 5.972526 29 C 6.587741 6.982309 8.278094 6.710596 5.511431 30 C 7.538601 7.939882 9.404346 7.728044 6.302940 31 C 8.919309 9.263584 10.706114 9.042047 7.720026 32 H 1.093349 2.820121 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781111 3.754934 39 H 3.755494 3.879913 2.130492 3.635171 4.939398 40 H 5.160320 5.068085 3.424301 5.640288 6.474513 41 H 5.626252 5.705573 3.422498 5.392879 7.024643 42 H 4.988223 2.864107 3.753015 6.272143 5.569776 43 H 4.950271 5.422292 7.181833 5.813749 3.495924 44 H 6.467464 4.458351 4.880813 7.254572 7.021087 45 H 6.338480 6.921594 8.607567 6.861609 4.845860 46 H 4.583630 5.064760 6.148607 4.728542 3.726974 47 H 8.289281 8.743622 10.415966 8.629987 6.866001 48 H 7.054994 7.381915 8.513967 7.065275 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796947 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513233 4.145800 6.840033 4.232420 4.778891 22 C 6.655883 7.280911 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900960 7.770101 1.475710 9.254447 9.142930 25 C 4.685397 4.171401 7.312131 5.296747 4.834336 26 C 9.124469 9.134621 2.509990 10.489723 10.501860 27 C 8.074406 7.529736 2.484105 9.380809 8.907815 28 C 10.313887 10.123485 3.780463 11.671815 11.503570 29 C 9.393271 8.695332 3.763727 10.681443 10.061744 30 C 10.435624 9.928696 4.269674 11.760284 11.305884 31 C 11.783399 11.148096 5.704806 13.093034 12.514811 32 H 2.751405 3.851865 4.310040 3.981762 4.822129 33 H 4.138312 4.472211 3.620800 5.461272 5.724145 34 H 2.923601 4.159666 4.700324 4.202385 5.157163 35 H 4.563389 3.834230 4.110421 5.585220 4.990108 36 H 3.374212 3.007344 5.356602 4.161292 3.855838 37 H 4.556243 4.632461 4.321518 5.524832 5.586082 38 H 3.997423 2.871702 4.913507 5.045310 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414564 4.632640 7.091792 4.060825 5.146073 43 H 7.573217 8.317970 2.212405 8.918446 9.575402 44 H 5.569859 4.710408 8.037828 6.064807 5.264544 45 H 9.262243 9.535611 2.740301 10.628132 10.875714 46 H 7.297625 6.559055 2.673466 8.561849 7.928763 47 H 11.253147 11.158433 4.654719 12.618737 12.536238 48 H 9.718690 8.766110 4.630886 10.953002 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793279 8.844620 0.000000 24 C 7.844298 2.537824 9.783696 0.000000 25 C 2.091393 7.716387 5.337616 8.016563 0.000000 26 C 8.970016 3.031379 11.090906 1.400558 9.219885 27 C 7.913472 3.763514 9.722087 1.400302 7.723964 28 C 10.000721 4.411473 12.189546 2.421720 10.039187 29 C 9.061475 4.946475 10.952490 2.422072 8.679498 30 C 10.042846 5.207787 12.128153 2.794146 9.795085 31 C 11.274976 6.618960 13.399870 4.229302 10.875848 32 H 4.832793 4.220995 4.847033 5.694017 5.970495 33 H 3.238776 3.841956 6.110400 4.619014 3.884618 34 H 2.644441 4.520559 5.145935 5.959117 4.136297 35 H 6.343656 4.880915 5.734595 4.919097 6.513714 36 H 6.019736 5.791722 4.337014 6.413599 6.495821 37 H 6.910560 4.656834 5.955431 5.393363 7.551928 38 H 3.704338 5.656427 5.086936 5.589522 3.183997 39 H 4.594713 7.261949 3.369083 7.390193 4.181233 40 H 4.723389 8.516577 2.161418 9.974073 6.027768 41 H 5.582923 9.420941 2.144300 9.812206 5.307579 42 H 1.080323 6.936735 4.875457 8.215127 3.150750 43 H 7.627752 1.079889 9.814907 2.942623 8.521010 44 H 3.135670 8.553273 5.900994 8.606392 1.080418 45 H 9.185485 2.744346 11.344478 2.162237 9.660120 46 H 7.223675 4.025712 8.807939 2.146646 6.914970 47 H 10.900808 5.074523 13.184994 3.404342 11.001709 48 H 9.328933 5.884775 11.093799 3.405026 8.709073 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073707 7.528162 8.391181 33 H 5.758959 4.830465 6.833896 6.069205 6.967578 34 H 7.025213 6.364634 8.232653 7.674828 8.519476 35 H 6.212848 4.763092 7.164324 5.943683 7.049501 36 H 7.669945 6.423726 8.739158 7.662465 8.737032 37 H 6.492270 5.654886 7.606784 6.901501 7.786394 38 H 6.949001 5.179092 7.790943 6.255644 7.490790 39 H 8.783237 6.971787 9.664341 8.044709 9.337181 40 H 11.151325 10.208013 12.382152 11.535909 12.559329 41 H 11.193957 9.449615 12.122891 10.524907 11.819767 42 H 9.272506 8.450262 10.385362 9.655846 10.560151 43 H 2.929255 4.299330 4.257652 5.299992 5.282688 44 H 9.813495 8.163235 10.525529 8.999693 10.154557 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282048 3.310856 0.000000 34 H 9.883831 2.593219 1.778188 0.000000 35 H 8.298839 3.058448 4.284851 4.731615 0.000000 36 H 10.024762 2.492396 4.744208 4.530219 1.775857 37 H 9.105271 2.474202 4.898339 4.856635 1.774408 38 H 8.657909 4.034869 2.573319 3.479222 3.482201 39 H 10.487600 4.308076 4.508498 4.616914 3.521165 40 H 13.918798 4.511529 6.141417 4.677858 6.460465 41 H 12.965124 5.798280 6.571214 6.156886 5.546329 42 H 11.840498 4.756651 3.631757 2.540476 6.742612 43 H 6.622563 5.156266 4.672202 5.294770 5.939021 44 H 11.140174 6.907513 4.774928 5.187968 7.120483 45 H 4.583584 6.827932 6.013180 7.077856 6.645004 46 H 4.597191 5.590504 4.285677 5.829742 3.961770 47 H 2.675920 8.947397 7.748272 9.090545 8.164321 48 H 2.675821 8.060439 6.520116 8.177925 6.189065 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154556 4.693012 2.392689 0.000000 40 H 4.968641 6.177923 6.022878 4.948371 0.000000 41 H 4.521348 6.287881 4.732908 2.493789 4.298143 42 H 6.245747 7.042994 4.521808 5.253125 4.320209 43 H 6.830255 5.623408 6.644909 8.319743 9.356411 44 H 7.183595 8.308030 3.707795 4.555667 6.826785 45 H 7.949659 6.654818 7.500701 9.294887 11.201956 46 H 5.632579 5.100794 4.220664 5.945022 9.441366 47 H 9.706951 8.492610 8.837136 10.725137 13.291804 48 H 7.933058 7.349335 6.311218 8.010016 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040869 0.000000 43 H 10.464140 7.607846 0.000000 44 H 5.538045 4.166697 9.360883 0.000000 45 H 11.637431 9.366099 2.295014 10.335471 0.000000 46 H 8.426565 7.829724 4.766123 7.324122 4.295011 47 H 13.175869 11.238840 4.714299 11.498331 2.454710 48 H 10.460497 10.016845 6.315925 8.906073 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557080416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135935495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000597 -0.000003656 -0.000002382 2 9 0.000000408 -0.000002300 -0.000000403 3 9 -0.000000349 0.000002058 0.000000506 4 8 -0.000000286 0.000001745 0.000000640 5 7 0.000000205 -0.000000949 0.000003168 6 7 0.000000120 -0.000000448 -0.000001672 7 7 0.000000111 0.000000689 0.000004363 8 7 0.000000343 -0.000000633 0.000005859 9 7 -0.000000358 0.000001966 -0.000000610 10 6 -0.000000049 0.000000190 0.000000203 11 6 0.000000048 -0.000000405 -0.000001794 12 6 0.000000236 -0.000001304 0.000001528 13 6 -0.000000116 0.000000708 0.000000234 14 6 -0.000000267 0.000001170 -0.000003138 15 6 0.000000091 -0.000001190 -0.000001816 16 6 0.000000084 -0.000000573 0.000000030 17 6 -0.000000415 0.000002456 0.000000625 18 6 0.000000284 -0.000001633 -0.000001842 19 6 0.000000039 -0.000000152 0.000000047 20 6 -0.000000528 0.000002921 0.000000718 21 6 0.000000383 -0.000001721 0.000004306 22 6 0.000000529 -0.000003179 -0.000002231 23 6 -0.000000267 0.000001606 0.000000390 24 6 0.000000079 -0.000000834 -0.000001599 25 6 -0.000000108 0.000000383 0.000005579 26 6 0.000000239 -0.000001827 -0.000002106 27 6 -0.000000190 0.000000913 -0.000000806 28 6 0.000000162 -0.000001131 -0.000001804 29 6 -0.000000354 0.000001646 -0.000000602 30 6 -0.000000118 0.000000630 -0.000001084 31 6 -0.000000229 0.000001363 -0.000000839 32 1 0.000000211 -0.000001433 -0.000002197 33 1 0.000000307 -0.000001523 0.000001650 34 1 0.000000483 -0.000002617 0.000001108 35 1 -0.000000452 0.000002209 -0.000002768 36 1 -0.000000378 0.000001776 -0.000003092 37 1 -0.000000223 0.000000712 -0.000004517 38 1 -0.000000278 0.000001844 0.000001932 39 1 -0.000000598 0.000003447 0.000000818 40 1 0.000000204 -0.000001182 -0.000000173 41 1 -0.000000738 0.000004302 0.000000989 42 1 0.000000576 -0.000002910 0.000003861 43 1 0.000000730 -0.000004434 -0.000002373 44 1 -0.000000142 0.000001670 0.000006708 45 1 0.000000503 -0.000003146 -0.000002691 46 1 -0.000000301 0.000001681 -0.000000478 47 1 0.000000291 -0.000001885 -0.000002223 48 1 -0.000000521 0.000002979 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -3.18D-12 DEPred=-3.74D-11 R= 8.51D-02 Trust test= 8.51D-02 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00315 0.00366 0.00497 0.00602 Eigenvalues --- 0.00805 0.00927 0.01116 0.01388 0.01494 Eigenvalues --- 0.01711 0.01837 0.01906 0.02085 0.02102 Eigenvalues --- 0.02143 0.02156 0.02162 0.02195 0.02201 Eigenvalues --- 0.02206 0.02215 0.02216 0.02232 0.02249 Eigenvalues --- 0.02257 0.02276 0.02287 0.02313 0.02463 Eigenvalues --- 0.02499 0.02512 0.02722 0.02956 0.03879 Eigenvalues --- 0.04923 0.05107 0.05304 0.05534 0.05610 Eigenvalues --- 0.05693 0.06022 0.06432 0.06532 0.06943 Eigenvalues --- 0.07696 0.08407 0.08467 0.09345 0.12457 Eigenvalues --- 0.14627 0.15019 0.15555 0.15953 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16020 Eigenvalues --- 0.16034 0.16069 0.16197 0.16360 0.17139 Eigenvalues --- 0.17403 0.19358 0.20072 0.21932 0.22256 Eigenvalues --- 0.22754 0.22931 0.23279 0.23817 0.24083 Eigenvalues --- 0.24173 0.24736 0.24747 0.25014 0.25032 Eigenvalues --- 0.25212 0.25586 0.25900 0.26473 0.27131 Eigenvalues --- 0.28191 0.28803 0.29437 0.30755 0.31912 Eigenvalues --- 0.32416 0.33028 0.33134 0.34514 0.34528 Eigenvalues --- 0.34567 0.34657 0.34831 0.34918 0.35086 Eigenvalues --- 0.35473 0.35488 0.35527 0.35560 0.35645 Eigenvalues --- 0.35728 0.35769 0.35989 0.36084 0.36204 Eigenvalues --- 0.36341 0.40303 0.41761 0.42019 0.42680 Eigenvalues --- 0.43193 0.43602 0.44074 0.45648 0.46203 Eigenvalues --- 0.46540 0.46906 0.47547 0.47633 0.47843 Eigenvalues --- 0.48131 0.48881 0.49583 0.50247 0.51949 Eigenvalues --- 0.52693 0.53648 0.54818 0.56357 0.60975 Eigenvalues --- 0.64849 0.66193 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.01538982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81222 0.18778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 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0.00287 D80 -3.13721 -0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00411 0.00000 -0.00000 -0.00000 -0.00000 0.00411 D89 -2.92621 0.00000 0.00000 -0.00000 0.00000 -2.92620 D90 0.21700 0.00000 0.00000 -0.00000 0.00000 0.21701 D91 0.23001 0.00000 0.00000 0.00000 0.00001 0.23002 D92 -2.90997 0.00000 0.00000 0.00000 0.00001 -2.90996 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 -0.00000 0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 -0.00000 0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 0.00000 -0.00000 0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.735212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700298 2.596324 2 9 0 -3.549657 -1.001985 1.765921 3 9 0 -6.991694 -0.957347 -1.399717 4 8 0 -0.814812 0.237174 -1.265045 5 7 0 -2.120101 2.019276 0.700916 6 7 0 1.556021 -1.052321 0.249754 7 7 0 -1.849521 2.725931 -0.421289 8 7 0 -3.659710 3.572204 0.623187 9 7 0 8.633979 0.988789 -1.670952 10 6 0 -1.514323 -0.222081 -0.134165 11 6 0 -0.878581 -1.580393 0.289266 12 6 0 -1.368053 0.817730 1.004609 13 6 0 -2.998792 -0.433055 -0.467716 14 6 0 -0.819061 -2.561681 -0.885890 15 6 0 0.489749 -1.407749 0.898003 16 6 0 -3.943012 -0.807264 0.486962 17 6 0 -3.470920 -0.246535 -1.766913 18 6 0 2.659370 -0.983864 1.074636 19 6 0 -5.286036 -0.989771 0.207529 20 6 0 -4.810015 -0.418967 -2.100415 21 6 0 -3.204847 2.529824 1.300445 22 6 0 2.418028 -1.299673 2.383132 23 6 0 -5.695236 -0.787688 -1.101135 24 6 0 3.954493 -0.573915 0.498164 25 6 0 -2.799903 3.644692 -0.422058 26 6 0 5.152633 -0.726714 1.207159 27 6 0 3.991146 -0.017098 -0.786148 28 6 0 6.358190 -0.324415 0.655390 29 6 0 5.191278 0.386703 -1.349540 30 6 0 6.380409 0.235381 -0.627547 31 6 0 7.626696 0.651754 -1.204672 32 1 0 -1.529845 -1.997155 1.062296 33 1 0 -0.314028 1.082033 1.108781 34 1 0 -1.736525 0.429518 1.952986 35 1 0 -0.160768 -2.178933 -1.666566 36 1 0 -1.815337 -2.714742 -1.307430 37 1 0 -0.436304 -3.526755 -0.545861 38 1 0 -1.013351 1.183841 -1.365599 39 1 0 -2.758269 0.035197 -2.532150 40 1 0 -5.982869 -1.277156 0.984391 41 1 0 -5.163857 -0.271736 -3.113459 42 1 0 -3.614367 2.120764 2.212618 43 1 0 3.102979 -1.306448 3.217971 44 1 0 -2.867329 4.390602 -1.200758 45 1 0 5.153024 -1.174137 2.194786 46 1 0 3.064966 0.097334 -1.336572 47 1 0 7.281092 -0.447530 1.210422 48 1 0 5.211025 0.819474 -2.343278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599509 4.266339 6.292765 0.000000 5 N 5.073832 3.507975 6.083203 2.957138 0.000000 6 N 2.560102 5.326279 8.705930 3.094877 4.811666 7 N 5.960378 4.644535 6.400453 2.824262 1.353484 8 N 7.159511 4.716054 5.975876 4.772974 2.188156 9 N 9.347889 12.814690 15.748736 9.487325 11.060646 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663079 2.941149 6.368440 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855122 14 C 3.920809 4.113503 6.398383 2.824423 5.019544 15 C 1.744963 4.151474 7.839284 3.014370 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370179 17 C 6.251622 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247418 9.963241 4.362910 5.657019 19 C 6.542920 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943244 3.579000 5.813041 4.189301 1.340436 22 C 1.715500 6.006899 10.147414 5.111002 5.868550 23 C 7.498077 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622514 11.116114 5.149082 6.608058 25 C 7.097774 5.190471 6.301245 4.032665 2.089301 26 C 4.705410 8.724555 12.423111 6.530795 7.790340 27 C 4.969009 8.021644 11.040078 4.836448 6.611015 28 C 6.079410 9.992888 13.521962 7.446839 8.796384 29 C 6.287238 9.382883 12.256989 6.008545 7.766976 30 C 6.759309 10.289119 13.447378 7.223407 8.786681 31 C 8.190312 11.682044 14.707977 8.451898 10.025040 32 H 2.775149 2.359045 6.080666 3.304544 4.075625 33 H 3.333995 3.904390 7.419087 2.568972 2.075253 34 H 3.346765 2.317681 6.385986 3.352949 2.059646 35 H 4.388149 4.965052 6.944425 2.535068 5.202779 36 H 4.787434 3.922613 5.467324 3.117155 5.151433 37 H 3.827420 4.627285 7.092536 3.850670 5.928582 38 H 5.212753 4.584441 6.350310 0.972474 2.488640 39 H 6.458873 4.491710 4.493266 2.328814 3.846627 40 H 6.949301 2.570413 2.608444 5.836263 5.086039 41 H 8.353303 5.191075 2.597685 4.752875 5.390978 42 H 5.823634 3.155201 5.824952 4.845571 2.127998 43 H 2.452358 6.816064 11.106185 6.150552 6.684054 44 H 8.043684 6.192476 6.756518 4.633349 3.130160 45 H 4.439003 8.714943 12.667345 7.041115 8.082566 46 H 4.898493 7.388315 10.112010 3.882956 5.893228 47 H 6.779919 10.859150 14.518442 8.493552 9.732788 48 H 7.108314 9.846461 12.367448 6.149177 8.028204 6 7 8 9 10 6 N 0.000000 7 N 5.130615 0.000000 8 N 6.980655 2.254749 0.000000 9 N 7.612669 10.699677 12.769960 0.000000 10 C 3.203702 2.980868 4.424124 10.335180 0.000000 11 C 2.491527 4.471245 5.864762 10.046489 1.558355 12 C 3.552057 2.430273 3.603374 10.355121 1.549004 13 C 4.652373 3.361870 4.203449 11.780949 1.536038 14 C 3.034612 5.407082 6.926121 10.128283 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509599 4.206077 4.390735 12.886547 2.574251 17 C 5.475981 3.643513 4.508989 12.168147 2.548477 18 C 1.379310 6.027476 7.803354 6.864806 4.411488 19 C 6.842473 5.100146 4.861001 14.184858 3.864185 20 C 6.815486 4.634044 4.966956 13.524318 3.842719 21 C 6.049925 2.199939 1.323682 12.302918 3.533973 22 C 2.314203 6.502479 7.985705 7.765996 4.791802 23 C 7.380763 5.253306 5.111292 14.450154 4.328392 24 C 2.458302 6.739507 8.670756 5.389313 5.516482 25 C 6.441067 1.321873 1.355381 11.804542 4.085038 26 C 3.736076 7.975134 9.822378 4.831795 6.819245 27 C 2.841586 6.463027 8.567666 4.832244 5.547728 28 C 4.873932 8.822152 10.749093 3.509358 7.912668 29 C 4.224171 7.477064 9.611402 3.509702 6.841990 30 C 5.069768 8.600996 10.653765 2.595168 7.923350 31 C 6.470883 9.732142 11.800553 1.160012 9.244879 32 H 3.327988 4.960923 5.978871 10.940285 2.140712 33 H 2.964874 2.720524 4.198850 9.370296 2.164795 34 H 3.992205 3.305066 3.917076 10.999684 2.197761 35 H 2.808719 5.334819 7.110636 9.347837 2.830129 36 H 4.068725 5.512471 6.830424 11.092182 2.771375 37 H 3.274933 6.411613 7.883670 10.194411 3.500355 38 H 3.769809 1.992221 4.082005 9.654132 1.934946 39 H 5.247360 3.538588 4.824848 11.464480 2.713655 40 H 7.577935 5.923276 5.389233 15.027893 4.725701 41 H 7.554951 5.217146 5.567841 13.930184 4.711450 42 H 6.376067 3.227751 2.152911 12.899049 3.925112 43 H 3.356780 7.350616 8.733162 7.730565 5.807938 44 H 7.162083 2.101104 2.150446 12.003062 4.923931 45 H 4.091017 8.431490 10.132224 5.633758 7.126285 46 H 2.472863 5.647960 7.818992 5.649815 4.745281 47 H 5.836531 9.803134 11.670658 3.492225 8.900453 48 H 4.856593 7.561742 9.750250 3.492463 7.155091 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492094 17 C 3.567529 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412571 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860075 5.831908 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829895 2.528359 3.456516 6.032865 5.414471 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524731 7.021462 5.352909 3.586028 25 C 5.612394 3.475239 4.082850 6.531304 6.171834 26 C 6.160101 6.704154 8.326894 6.588558 4.722486 27 C 5.226341 5.711809 7.009540 5.442696 4.126748 28 C 7.354072 7.818010 9.424769 7.674231 5.972526 29 C 6.587741 6.982307 8.278094 6.710597 5.511431 30 C 7.538601 7.939882 9.404347 7.728044 6.302940 31 C 8.919309 9.263583 10.706115 9.042046 7.720026 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073245 35 H 2.167668 4.191981 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781111 3.754935 39 H 3.755495 3.879913 2.130492 3.635172 4.939399 40 H 5.160320 5.068085 3.424301 5.640290 6.474511 41 H 5.626252 5.705573 3.422498 5.392881 7.024644 42 H 4.988224 2.864107 3.753015 6.272144 5.569775 43 H 4.950271 5.422290 7.181832 5.813750 3.495924 44 H 6.467462 4.458350 4.880810 7.254570 7.021086 45 H 6.338479 6.921597 8.607568 6.861607 4.845860 46 H 4.583631 5.064756 6.148607 4.728545 3.726974 47 H 8.289281 8.743623 10.415967 8.629985 6.866001 48 H 7.054995 7.381912 8.513968 7.065276 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796949 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145799 6.840032 4.232419 4.778888 22 C 6.655881 7.280912 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770103 1.475710 9.254446 9.142932 25 C 4.685395 4.171396 7.312133 5.296743 4.834330 26 C 9.124469 9.134623 2.509990 10.489722 10.501862 27 C 8.074406 7.529739 2.484105 9.380810 8.907818 28 C 10.313887 10.123488 3.780463 11.671815 11.503573 29 C 9.393271 8.695335 3.763726 10.681444 10.061747 30 C 10.435624 9.928699 4.269673 11.760284 11.305887 31 C 11.783399 11.148099 5.704806 13.093035 12.514814 32 H 2.751404 3.851865 4.310040 3.981760 4.822129 33 H 4.138312 4.472211 3.620800 5.461272 5.724144 34 H 2.923600 4.159665 4.700323 4.202384 5.157162 35 H 4.563390 3.834233 4.110420 5.585223 4.990111 36 H 3.374214 3.007345 5.356602 4.161295 3.855840 37 H 4.556244 4.632462 4.321517 5.524833 5.586084 38 H 3.997423 2.871702 4.913509 5.045310 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414563 4.632639 7.091791 4.060824 5.146072 43 H 7.573215 8.317970 2.212405 8.918443 9.575402 44 H 5.569856 4.710402 8.037830 6.064803 5.264538 45 H 9.262242 9.535613 2.740301 10.628131 10.875715 46 H 7.297624 6.559058 2.673466 8.561850 7.928766 47 H 11.253147 11.158435 4.654718 12.618737 12.536240 48 H 9.718690 8.766113 4.630886 10.953003 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793277 8.844619 0.000000 24 C 7.844298 2.537824 9.783697 0.000000 25 C 2.091393 7.716387 5.337611 8.016565 0.000000 26 C 8.970018 3.031379 11.090906 1.400558 9.219890 27 C 7.913470 3.763513 9.722089 1.400302 7.723963 28 C 10.000723 4.411473 12.189547 2.421720 10.039192 29 C 9.061473 4.946475 10.952492 2.422072 8.679498 30 C 10.042846 5.207786 12.128155 2.794146 9.795088 31 C 11.274976 6.618959 13.399873 4.229301 10.875851 32 H 4.832793 4.220994 4.847032 5.694017 5.970493 33 H 3.238776 3.841956 6.110399 4.619014 3.884618 34 H 2.644441 4.520557 5.145934 5.959116 4.136297 35 H 6.343656 4.880915 5.734598 4.919096 6.513712 36 H 6.019737 5.791722 4.337016 6.413599 6.495818 37 H 6.910560 4.656834 5.955433 5.393362 7.551926 38 H 3.704338 5.656428 5.086936 5.589525 3.183995 39 H 4.594712 7.261950 3.369083 7.390196 4.181228 40 H 4.723388 8.516575 2.161418 9.974072 6.027765 41 H 5.582921 9.420942 2.144300 9.812209 5.307573 42 H 1.080323 6.936733 4.875456 8.215126 3.150750 43 H 7.627750 1.079889 9.814906 2.942623 8.521010 44 H 3.135670 8.553274 5.900989 8.606394 1.080418 45 H 9.185488 2.744346 11.344478 2.162237 9.660126 46 H 7.223671 4.025711 8.807941 2.146646 6.914967 47 H 10.900810 5.074523 13.184995 3.404342 11.001715 48 H 9.328930 5.884774 11.093801 3.405026 8.709071 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758961 4.830463 6.833897 6.069202 6.967578 34 H 7.025214 6.364631 8.232653 7.674826 8.519474 35 H 6.212847 4.763093 7.164323 5.943684 7.049501 36 H 7.669943 6.423727 8.739157 7.662466 8.737031 37 H 6.492267 5.654887 7.606782 6.901502 7.786393 38 H 6.949004 5.179093 7.790946 6.255645 7.490793 39 H 8.783241 6.971790 9.664344 8.044713 9.337184 40 H 11.151323 10.208012 12.382151 11.535909 12.559329 41 H 11.193959 9.449619 12.122894 10.524912 11.819771 42 H 9.272507 8.450260 10.385363 9.655844 10.560150 43 H 2.929256 4.299329 4.257653 5.299991 5.282688 44 H 9.813500 8.163235 10.525534 8.999694 10.154560 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282047 3.310857 0.000000 34 H 9.883830 2.593220 1.778188 0.000000 35 H 8.298839 3.058448 4.284850 4.731615 0.000000 36 H 10.024762 2.492396 4.744208 4.530220 1.775857 37 H 9.105270 2.474202 4.898339 4.856635 1.774408 38 H 8.657911 4.034870 2.573319 3.479222 3.482201 39 H 10.487604 4.308076 4.508498 4.616913 3.521168 40 H 13.918798 4.511528 6.141416 4.677857 6.460467 41 H 12.965129 5.798279 6.571213 6.156885 5.546333 42 H 11.840497 4.756652 3.631757 2.540476 6.742612 43 H 6.622563 5.156266 4.672201 5.294768 5.939021 44 H 11.140178 6.907512 4.774929 5.187968 7.120481 45 H 4.583584 6.827931 6.013183 7.077857 6.645001 46 H 4.597191 5.590504 4.285672 5.829738 3.961772 47 H 2.675920 8.947396 7.748274 9.090546 8.164318 48 H 2.675821 8.060439 6.520112 8.177921 6.189067 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154557 4.693013 2.392689 0.000000 40 H 4.968644 6.177924 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245748 7.042995 4.521808 5.253124 4.320208 43 H 6.830255 5.623409 6.644910 8.319744 9.356408 44 H 7.183591 8.308028 3.707793 4.555661 6.826781 45 H 7.949657 6.654814 7.500705 9.294890 11.201954 46 H 5.632581 5.100797 4.220664 5.945026 9.441366 47 H 9.706949 8.492607 8.837140 10.725141 13.291803 48 H 7.933060 7.349337 6.311219 8.010020 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040867 0.000000 43 H 10.464140 7.607842 0.000000 44 H 5.538038 4.166697 9.360883 0.000000 45 H 11.637433 9.366101 2.295016 10.335478 0.000000 46 H 8.426569 7.829720 4.766121 7.324119 4.295011 47 H 13.175873 11.238842 4.714300 11.498338 2.454710 48 H 10.460502 10.016841 6.315924 8.906072 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557925685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136780711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1376 393. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000535 -0.000003391 -0.000002309 2 9 0.000000385 -0.000002293 -0.000000397 3 9 -0.000000341 0.000002047 0.000000496 4 8 -0.000000279 0.000001624 0.000000629 5 7 0.000000375 -0.000000869 0.000003313 6 7 0.000000084 -0.000000369 -0.000001662 7 7 -0.000000246 0.000000453 0.000004208 8 7 0.000000144 -0.000000801 0.000005659 9 7 -0.000000360 0.000001959 -0.000000621 10 6 -0.000000021 0.000000211 0.000000201 11 6 0.000000059 -0.000000420 -0.000001828 12 6 0.000000243 -0.000001301 0.000001571 13 6 -0.000000094 0.000000672 0.000000242 14 6 -0.000000283 0.000001190 -0.000003135 15 6 0.000000138 -0.000001390 -0.000001877 16 6 0.000000097 -0.000000599 0.000000041 17 6 -0.000000439 0.000002436 0.000000581 18 6 0.000000291 -0.000001447 -0.000001802 19 6 0.000000026 -0.000000155 0.000000033 20 6 -0.000000512 0.000002922 0.000000714 21 6 0.000000410 -0.000001735 0.000004299 22 6 0.000000572 -0.000003438 -0.000002300 23 6 -0.000000273 0.000001626 0.000000408 24 6 0.000000066 -0.000000812 -0.000001591 25 6 0.000000248 0.000000804 0.000005810 26 6 0.000000221 -0.000001795 -0.000002104 27 6 -0.000000170 0.000000870 -0.000000811 28 6 0.000000152 -0.000001092 -0.000001797 29 6 -0.000000338 0.000001601 -0.000000625 30 6 -0.000000120 0.000000626 -0.000001088 31 6 -0.000000239 0.000001367 -0.000000819 32 1 0.000000201 -0.000001417 -0.000002195 33 1 0.000000308 -0.000001526 0.000001651 34 1 0.000000488 -0.000002617 0.000001116 35 1 -0.000000453 0.000002209 -0.000002772 36 1 -0.000000393 0.000001778 -0.000003099 37 1 -0.000000225 0.000000716 -0.000004514 38 1 -0.000000295 0.000001852 0.000001961 39 1 -0.000000580 0.000003457 0.000000823 40 1 0.000000207 -0.000001182 -0.000000171 41 1 -0.000000734 0.000004300 0.000000990 42 1 0.000000583 -0.000002918 0.000003849 43 1 0.000000740 -0.000004471 -0.000002377 44 1 -0.000000157 0.000001680 0.000006706 45 1 0.000000502 -0.000003116 -0.000002674 46 1 -0.000000293 0.000001659 -0.000000492 47 1 0.000000289 -0.000001853 -0.000002206 48 1 -0.000000517 0.000002947 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000043 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 3.27D-11 DEPred=-2.74D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00327 0.00331 0.00545 0.00586 Eigenvalues --- 0.00812 0.00936 0.01177 0.01428 0.01495 Eigenvalues --- 0.01678 0.01834 0.01906 0.02088 0.02103 Eigenvalues --- 0.02151 0.02161 0.02171 0.02195 0.02200 Eigenvalues --- 0.02209 0.02213 0.02216 0.02236 0.02249 Eigenvalues --- 0.02258 0.02276 0.02287 0.02313 0.02467 Eigenvalues --- 0.02513 0.02527 0.02721 0.02977 0.03882 Eigenvalues --- 0.04931 0.05130 0.05329 0.05587 0.05610 Eigenvalues --- 0.05687 0.06002 0.06395 0.06531 0.07011 Eigenvalues --- 0.07683 0.08334 0.08456 0.09333 0.12474 Eigenvalues --- 0.14586 0.15282 0.15596 0.15936 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16020 Eigenvalues --- 0.16029 0.16054 0.16174 0.16377 0.17140 Eigenvalues --- 0.17447 0.19483 0.20092 0.21953 0.22239 Eigenvalues --- 0.22744 0.22925 0.23284 0.23876 0.24012 Eigenvalues --- 0.24154 0.24707 0.24809 0.24992 0.25089 Eigenvalues --- 0.25208 0.25561 0.25864 0.26503 0.27186 Eigenvalues --- 0.28170 0.28880 0.29430 0.30481 0.31894 Eigenvalues --- 0.32474 0.32792 0.33325 0.34510 0.34524 Eigenvalues --- 0.34554 0.34643 0.34790 0.34858 0.35064 Eigenvalues --- 0.35433 0.35488 0.35518 0.35566 0.35646 Eigenvalues --- 0.35728 0.35767 0.35991 0.36077 0.36169 Eigenvalues --- 0.36375 0.40219 0.41609 0.41996 0.42664 Eigenvalues --- 0.43286 0.43610 0.44207 0.45763 0.46146 Eigenvalues --- 0.46505 0.46881 0.47512 0.47629 0.47820 Eigenvalues --- 0.48178 0.48924 0.49559 0.50081 0.51836 Eigenvalues --- 0.52695 0.53650 0.54804 0.56355 0.60984 Eigenvalues --- 0.64803 0.66568 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.26493568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71465059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87425 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11080 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 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0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.222535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700282 2.596325 2 9 0 -3.549673 -1.001992 1.765910 3 9 0 -6.991681 -0.957349 -1.399758 4 8 0 -0.814806 0.237197 -1.265024 5 7 0 -2.120111 2.019274 0.700951 6 7 0 1.556023 -1.052320 0.249753 7 7 0 -1.849529 2.725946 -0.421241 8 7 0 -3.659734 3.572190 0.623230 9 7 0 8.633983 0.988749 -1.670983 10 6 0 -1.514323 -0.222072 -0.134155 11 6 0 -0.878579 -1.580386 0.289265 12 6 0 -1.368062 0.817727 1.004633 13 6 0 -2.998789 -0.433048 -0.467719 14 6 0 -0.819056 -2.561665 -0.885899 15 6 0 0.489751 -1.407744 0.898002 16 6 0 -3.943017 -0.807265 0.486949 17 6 0 -3.470906 -0.246522 -1.766919 18 6 0 2.659372 -0.983858 1.074634 19 6 0 -5.286037 -0.989776 0.207502 20 6 0 -4.809998 -0.418957 -2.100434 21 6 0 -3.204869 2.529804 1.300477 22 6 0 2.418028 -1.299660 2.383131 23 6 0 -5.695227 -0.787686 -1.101164 24 6 0 3.954495 -0.573915 0.498159 25 6 0 -2.799917 3.644701 -0.422005 26 6 0 5.152628 -0.726641 1.207184 27 6 0 3.991158 -0.017182 -0.786189 28 6 0 6.358185 -0.324352 0.655408 29 6 0 5.191290 0.386608 -1.349588 30 6 0 6.380412 0.235360 -0.627566 31 6 0 7.626700 0.651723 -1.204697 32 1 0 -1.529844 -1.997155 1.062291 33 1 0 -0.314038 1.082031 1.108811 34 1 0 -1.736534 0.429502 1.953003 35 1 0 -0.160761 -2.178912 -1.666570 36 1 0 -1.815331 -2.714723 -1.307442 37 1 0 -0.436301 -3.526742 -0.545875 38 1 0 -1.013353 1.183862 -1.365574 39 1 0 -2.758250 0.035216 -2.532149 40 1 0 -5.982877 -1.277167 0.984356 41 1 0 -5.163831 -0.271722 -3.113482 42 1 0 -3.614393 2.120727 2.212641 43 1 0 3.102978 -1.306435 3.217972 44 1 0 -2.867342 4.390622 -1.200695 45 1 0 5.153013 -1.173995 2.194841 46 1 0 3.064984 0.097193 -1.336636 47 1 0 7.281080 -0.447408 1.210464 48 1 0 5.211045 0.819313 -2.343355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447684 0.000000 3 F 8.755894 4.676630 0.000000 4 O 4.599494 4.266339 6.292765 0.000000 5 N 5.073813 3.507967 6.083211 2.957141 0.000000 6 N 2.560102 5.326293 8.705927 3.094872 4.811677 7 N 5.960358 4.644529 6.400460 2.824269 1.353483 8 N 7.159492 4.716034 5.975874 4.772976 2.188156 9 N 9.347891 12.814709 15.748722 9.487320 11.060678 10 C 3.850942 2.891569 5.669554 1.406811 2.467391 11 C 2.834396 3.106406 6.372675 2.392382 3.829940 12 C 3.663061 2.941148 6.368445 2.407167 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855126 14 C 3.920817 4.113506 6.398373 2.824427 5.019546 15 C 1.744963 4.151487 7.839285 3.014363 4.312153 16 C 5.234462 1.352176 3.588390 3.734436 3.370178 17 C 6.251617 3.613560 3.610532 2.746043 3.612321 18 C 2.534284 6.247434 9.963240 4.362899 5.657022 19 C 6.542930 2.333183 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585653 21 C 5.943226 3.578981 5.813041 4.189301 1.340437 22 C 1.715500 6.006915 10.147417 5.110987 5.868540 23 C 7.498083 3.587400 1.341171 4.989564 4.889590 24 C 3.981525 7.622531 11.116110 5.149073 6.608071 25 C 7.097754 5.190459 6.301250 4.032670 2.089301 26 C 4.705410 8.724565 12.423108 6.530778 7.790318 27 C 4.969012 8.021670 11.040070 4.836453 6.611078 28 C 6.079411 9.992900 13.521957 7.446824 8.796372 29 C 6.287241 9.382908 12.256979 6.008549 7.767039 30 C 6.759311 10.289138 13.447369 7.223401 8.786707 31 C 8.190314 11.682063 14.707965 8.451892 10.025070 32 H 2.775153 2.359054 6.080671 3.304544 4.075621 33 H 3.333970 3.904391 7.419091 2.568970 2.075253 34 H 3.346749 2.317682 6.385995 3.352949 2.059646 35 H 4.388152 4.965056 6.944414 2.535074 5.202786 36 H 4.787442 3.922611 5.467311 3.117160 5.151433 37 H 3.827433 4.627288 7.092525 3.850673 5.928582 38 H 5.212739 4.584438 6.350304 0.972474 2.488645 39 H 6.458864 4.491710 4.493265 2.328814 3.846640 40 H 6.949317 2.570414 2.608442 5.836263 5.086039 41 H 8.353300 5.191075 2.597685 4.752874 5.390991 42 H 5.823618 3.155176 5.824951 4.845568 2.127998 43 H 2.452356 6.816079 11.106190 6.150536 6.684041 44 H 8.043663 6.192464 6.756522 4.633355 3.130160 45 H 4.439002 8.714948 12.667347 7.041093 8.082513 46 H 4.898497 7.388349 10.112001 3.882976 5.893333 47 H 6.779918 10.859157 14.518437 8.493533 9.732756 48 H 7.108318 9.846491 12.367434 6.149189 8.028297 6 7 8 9 10 6 N 0.000000 7 N 5.130625 0.000000 8 N 6.980666 2.254749 0.000000 9 N 7.612667 10.699707 12.770007 0.000000 10 C 3.203704 2.980872 4.424122 10.335185 0.000000 11 C 2.491527 4.471248 5.864759 10.046485 1.558355 12 C 3.552068 2.430274 3.603373 10.355147 1.549004 13 C 4.652373 3.361875 4.203445 11.780948 1.536038 14 C 3.034606 5.407089 6.926117 10.128265 2.553861 15 C 1.297494 4.929506 6.487948 8.869689 2.547053 16 C 5.509605 4.206077 4.390723 12.886553 2.574252 17 C 5.475974 3.643526 4.508995 12.168132 2.548476 18 C 1.379310 6.027477 7.803361 6.864807 4.411487 19 C 6.842477 5.100147 4.860990 14.184859 3.864185 20 C 6.815478 4.634056 4.966961 13.524300 3.842719 21 C 6.049936 2.199939 1.323682 12.302961 3.533970 22 C 2.314203 6.502465 7.985698 7.766000 4.791796 23 C 7.380761 5.253313 5.111290 14.450144 4.328392 24 C 2.458301 6.739516 8.670774 5.389314 5.516483 25 C 6.441077 1.321873 1.355382 11.804579 4.085039 26 C 3.736082 7.975107 9.822356 4.831795 6.819238 27 C 2.841578 6.463092 8.567742 4.832244 5.547742 28 C 4.873936 8.822134 10.749083 3.509358 7.912664 29 C 4.224165 7.477129 9.611481 3.509701 6.842003 30 C 5.069767 8.601019 10.653801 2.595168 7.923354 31 C 6.470881 9.732169 11.800595 1.160012 9.244884 32 H 3.327988 4.960923 5.978864 10.940283 2.140711 33 H 2.964888 2.720524 4.198853 9.370327 2.164794 34 H 3.992217 3.305066 3.917076 10.999712 2.197762 35 H 2.808710 5.334831 7.110638 9.347814 2.830132 36 H 4.068719 5.512477 6.830417 11.092161 2.771374 37 H 3.274927 6.411619 7.883665 10.194390 3.500355 38 H 3.769812 1.992229 4.082007 9.654141 1.934945 39 H 5.247348 3.538606 4.824860 11.464458 2.713655 40 H 7.577942 5.923275 5.389218 15.027901 4.725703 41 H 7.554940 5.217161 5.567852 13.930156 4.711450 42 H 6.376077 3.227750 2.152912 12.899094 3.925106 43 H 3.356780 7.350599 8.733153 7.730574 5.807932 44 H 7.162092 2.101103 2.150446 12.003099 4.923933 45 H 4.091028 8.431431 10.132165 5.633756 7.126272 46 H 2.472848 5.648073 7.819113 5.649815 4.745308 47 H 5.836537 9.803095 11.670623 3.492225 8.900444 48 H 4.856583 7.561843 9.750368 3.492463 7.155111 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528147 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900958 3.871064 2.495358 0.000000 16 C 3.166634 3.088526 1.393914 3.836894 4.492100 17 C 3.567526 3.638143 1.394850 3.628827 4.912946 18 C 3.672840 4.412576 5.890418 4.293324 2.217687 19 C 4.447605 4.387826 2.448954 4.860070 5.831913 20 C 4.745063 4.797682 2.438531 4.689766 6.168926 21 C 4.829890 2.528358 3.456512 6.032860 5.414470 22 C 3.915445 4.551710 6.182255 4.770528 2.436298 23 C 5.075604 5.073075 2.792454 5.193301 6.529554 24 C 4.941177 5.524744 7.021462 5.352902 3.586029 25 C 5.612395 3.475239 4.082851 6.531308 6.171834 26 C 6.160107 6.704140 8.326889 6.588575 4.722491 27 C 5.226332 5.711860 7.009545 5.442656 4.126744 28 C 7.354076 7.818004 9.424764 7.674242 5.972529 29 C 6.587732 6.982357 8.278099 6.710558 5.511428 30 C 7.538599 7.939904 9.404346 7.728029 6.302939 31 C 8.919305 9.263608 10.706114 9.042029 7.720026 32 H 1.093349 2.820117 2.635368 2.149264 2.110251 33 H 2.842328 1.091639 3.462484 4.184547 2.624785 34 H 2.746591 1.088989 2.863071 4.224714 3.073247 35 H 2.167668 4.191986 3.541142 1.090550 2.755883 36 H 2.171105 4.245462 2.704025 1.092561 3.447547 37 H 2.163647 4.706024 4.017885 1.092470 2.726262 38 H 3.224550 2.424408 2.713392 3.781113 3.754933 39 H 3.755490 3.879919 2.130493 3.635162 4.939390 40 H 5.160324 5.068088 3.424301 5.640286 6.474520 41 H 5.626248 5.705579 3.422498 5.392868 7.024637 42 H 4.988216 2.864105 3.753007 6.272133 5.569774 43 H 4.950270 5.422281 7.181830 5.813752 3.495924 44 H 6.467464 4.458351 4.880811 7.254575 7.021086 45 H 6.338492 6.921558 8.607561 6.861647 4.845869 46 H 4.583615 5.064840 6.148619 4.728474 3.726966 47 H 8.289288 8.743603 10.415960 8.630008 6.866006 48 H 7.054981 7.381982 8.513976 7.065219 6.144656 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796940 0.000000 19 C 1.383873 2.783067 7.992589 0.000000 20 C 2.756263 1.390731 8.135825 2.424668 0.000000 21 C 3.513221 4.145803 6.840040 4.232410 4.778893 22 C 6.655889 7.280904 1.367532 8.011368 8.551161 23 C 2.364894 2.384049 8.635502 1.385959 1.384966 24 C 7.900967 7.770093 1.475710 9.254451 9.142923 25 C 4.685389 4.171407 7.312135 5.296739 4.834342 26 C 9.124472 9.134612 2.509991 10.489725 10.501853 27 C 8.074419 7.529729 2.484105 9.380816 8.907806 28 C 10.313890 10.123475 3.780464 11.671817 11.503561 29 C 9.393283 8.695324 3.763727 10.681449 10.061732 30 C 10.435631 9.928686 4.269674 11.760287 11.305872 31 C 11.783406 11.148085 5.704807 13.093036 12.514797 32 H 2.751411 3.851865 4.310041 3.981767 4.822131 33 H 4.138313 4.472213 3.620805 5.461274 5.724148 34 H 2.923606 4.159672 4.700331 4.202391 5.157171 35 H 4.563389 3.834222 4.110414 5.585217 4.990099 36 H 3.374208 3.007334 5.356599 4.161286 3.855827 37 H 4.556241 4.632453 4.321516 5.524827 5.586073 38 H 3.997419 2.871697 4.913505 5.045305 4.186115 39 H 3.350880 1.082974 6.587718 3.866006 2.145301 40 H 2.151569 3.865454 8.647696 1.082442 3.410000 41 H 3.839308 2.163298 8.902244 3.399922 1.083116 42 H 3.414549 4.632640 7.091800 4.060814 5.146074 43 H 7.573223 8.317963 2.212406 8.918452 9.575398 44 H 5.569851 4.710415 8.037830 6.064799 5.264550 45 H 9.262243 9.535603 2.740303 10.628134 10.875710 46 H 7.297643 6.559051 2.673466 8.561859 7.928754 47 H 11.253147 11.158422 4.654720 12.618738 12.536228 48 H 9.718704 8.766102 4.630886 10.953009 10.100179 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793277 8.844622 0.000000 24 C 7.844316 2.537825 9.783694 0.000000 25 C 2.091393 7.716375 5.337615 8.016577 0.000000 26 C 8.970000 3.031376 11.090903 1.400558 9.219862 27 C 7.913540 3.763520 9.722085 1.400302 7.724035 28 C 10.000716 4.411472 12.189542 2.421721 10.039175 29 C 9.061546 4.946481 10.952485 2.422073 8.679572 30 C 10.042880 5.207790 12.128148 2.794147 9.795117 31 C 11.275016 6.618963 13.399863 4.229302 10.875885 32 H 4.832784 4.220997 4.847037 5.694017 5.970491 33 H 3.238779 3.841943 6.110403 4.619029 3.884620 34 H 2.644441 4.520553 5.145943 5.959131 4.136297 35 H 6.343656 4.880914 5.734588 4.919085 6.513721 36 H 6.019728 5.791724 4.337004 6.413591 6.495820 37 H 6.910553 4.656841 5.955424 5.393356 7.551928 38 H 3.704339 5.656416 5.086930 5.589526 3.184001 39 H 4.594720 7.261937 3.369082 7.390180 4.181246 40 H 4.723377 8.516589 2.161418 9.974082 6.027758 41 H 5.582930 9.420934 2.144300 9.812193 5.307589 42 H 1.080323 6.936730 4.875453 8.215146 3.150750 43 H 7.627743 1.079889 9.814909 2.942627 8.520995 44 H 3.135670 8.553260 5.900993 8.606404 1.080418 45 H 9.185435 2.744337 11.344479 2.162238 9.660063 46 H 7.223782 4.025720 8.807937 2.146646 6.915087 47 H 10.900781 5.074520 13.184990 3.404343 11.001674 48 H 9.329035 5.884782 11.093793 3.405026 8.709185 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803722 6.149686 8.073711 7.528156 8.391179 33 H 5.758941 4.830528 6.833889 6.069265 6.967605 34 H 7.025202 6.364681 8.232650 7.674875 8.519499 35 H 6.212862 4.763043 7.164330 5.943637 7.049481 36 H 7.669959 6.423687 8.739166 7.662426 8.737015 37 H 6.492296 5.654835 7.606801 6.901453 7.786377 38 H 6.948987 5.179123 7.790933 6.255674 7.490799 39 H 8.783224 6.971774 9.664325 8.044695 9.337165 40 H 11.151332 10.208024 12.382159 11.535920 12.559337 41 H 11.193945 9.449598 12.122876 10.524887 11.819749 42 H 9.272492 8.450328 10.385359 9.655915 10.560185 43 H 2.929248 4.299343 4.257651 5.300005 5.282696 44 H 9.813469 8.163306 10.525513 8.999768 10.154587 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145950 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282077 3.310851 0.000000 34 H 9.883856 2.593213 1.778188 0.000000 35 H 8.298817 3.058448 4.284855 4.731617 0.000000 36 H 10.024743 2.492397 4.744207 4.530217 1.775857 37 H 9.105251 2.474201 4.898339 4.856631 1.774408 38 H 8.657919 4.034868 2.573323 3.479225 3.482207 39 H 10.487583 4.308075 4.508501 4.616920 3.521156 40 H 13.918806 4.511536 6.141420 4.677865 6.460463 41 H 12.965102 5.798281 6.571217 6.156894 5.546318 42 H 11.840538 4.756638 3.631759 2.540474 6.742607 43 H 6.622571 5.156267 4.672187 5.294762 5.939020 44 H 11.140211 6.907511 4.774929 5.187968 7.120491 45 H 4.583583 6.827946 6.013133 7.077821 6.645039 46 H 4.597190 5.590491 4.285780 5.829815 3.961685 47 H 2.675920 8.947405 7.748247 9.090529 8.164339 48 H 2.675821 8.060428 6.520200 8.177989 6.188997 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816087 0.000000 39 H 3.154547 4.693003 2.392687 0.000000 40 H 4.968636 6.177920 6.022873 4.948370 0.000000 41 H 4.521336 6.287869 4.732903 2.493788 4.298142 42 H 6.245734 7.042982 4.521808 5.253129 4.320195 43 H 6.830258 5.623416 6.644897 8.319730 9.356423 44 H 7.183596 8.308032 3.707798 4.555681 6.826773 45 H 7.949696 6.654876 7.500674 9.294876 11.201963 46 H 5.632514 5.100707 4.220725 5.945011 9.441380 47 H 9.706970 8.492644 8.837117 10.725121 13.291809 48 H 7.933000 7.349262 6.311266 8.010001 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040874 0.000000 43 H 10.464132 7.607838 0.000000 44 H 5.538056 4.166698 9.360865 0.000000 45 H 11.637425 9.366052 2.294991 10.335411 0.000000 46 H 8.426546 7.829824 4.766138 7.324241 4.295011 47 H 13.175856 11.238817 4.714293 11.498291 2.454709 48 H 10.460473 10.016942 6.315941 8.906191 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627083 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555125278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133980230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000000 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1622 1430. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3366 3148. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000500 -0.000003593 -0.000002485 2 9 0.000000405 -0.000002329 -0.000000275 3 9 -0.000000616 0.000002054 0.000000392 4 8 -0.000000507 0.000001972 0.000000538 5 7 -0.000000577 -0.000000910 0.000003350 6 7 -0.000000261 -0.000000752 -0.000001423 7 7 0.000000337 0.000000569 0.000004039 8 7 0.000000581 -0.000000954 0.000005808 9 7 -0.000000710 0.000001833 -0.000000462 10 6 -0.000000064 0.000000053 0.000000481 11 6 0.000000081 -0.000000360 -0.000001836 12 6 0.000000395 -0.000001440 0.000001197 13 6 -0.000000229 0.000000702 0.000000357 14 6 -0.000000330 0.000001194 -0.000003137 15 6 0.000000437 -0.000000995 -0.000001969 16 6 0.000000671 -0.000000414 -0.000000117 17 6 -0.000000485 0.000002563 0.000000524 18 6 0.000000262 -0.000001413 -0.000001693 19 6 -0.000000558 -0.000000163 -0.000000393 20 6 -0.000000386 0.000002919 0.000000642 21 6 0.000000687 -0.000001705 0.000004458 22 6 0.000000603 -0.000003306 -0.000002118 23 6 0.000000121 0.000001540 0.000000918 24 6 0.000000249 -0.000000954 -0.000001642 25 6 -0.000000127 0.000000529 0.000005693 26 6 0.000000315 -0.000001695 -0.000002259 27 6 -0.000000206 0.000000978 -0.000000875 28 6 -0.000000115 -0.000001132 -0.000002019 29 6 -0.000000173 0.000001565 -0.000000385 30 6 -0.000000225 0.000000585 -0.000001011 31 6 0.000000255 0.000001563 -0.000001070 32 1 0.000000214 -0.000001564 -0.000002099 33 1 0.000000318 -0.000001420 0.000001653 34 1 0.000000393 -0.000002570 0.000001102 35 1 -0.000000492 0.000002199 -0.000002704 36 1 -0.000000419 0.000001733 -0.000003129 37 1 -0.000000184 0.000000690 -0.000004575 38 1 -0.000000099 0.000001864 0.000001951 39 1 -0.000000608 0.000003435 0.000000856 40 1 0.000000316 -0.000001182 -0.000000108 41 1 -0.000000755 0.000004308 0.000001013 42 1 0.000000469 -0.000002834 0.000003799 43 1 0.000000794 -0.000004417 -0.000002409 44 1 -0.000000200 0.000001658 0.000006703 45 1 0.000000481 -0.000003230 -0.000002579 46 1 -0.000000342 0.000001708 -0.000000483 47 1 0.000000315 -0.000001904 -0.000002205 48 1 -0.000000530 0.000003023 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001857 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 0.000000118 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 9.09D-13 DEPred=-2.22D-11 R=-4.09D-02 Trust test=-4.09D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00321 0.00359 0.00507 0.00597 Eigenvalues --- 0.00809 0.00927 0.01152 0.01400 0.01500 Eigenvalues --- 0.01712 0.01836 0.01908 0.02091 0.02102 Eigenvalues --- 0.02148 0.02159 0.02165 0.02196 0.02201 Eigenvalues --- 0.02207 0.02214 0.02216 0.02236 0.02249 Eigenvalues --- 0.02258 0.02276 0.02287 0.02314 0.02468 Eigenvalues --- 0.02511 0.02512 0.02722 0.02960 0.03882 Eigenvalues --- 0.04927 0.05102 0.05310 0.05545 0.05610 Eigenvalues --- 0.05692 0.06028 0.06426 0.06541 0.06976 Eigenvalues --- 0.07678 0.08415 0.08448 0.09340 0.12433 Eigenvalues --- 0.14679 0.15127 0.15515 0.15947 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16033 0.16066 0.16175 0.16383 0.17152 Eigenvalues --- 0.17434 0.19386 0.20250 0.21949 0.22254 Eigenvalues --- 0.22773 0.22975 0.23263 0.23828 0.24042 Eigenvalues --- 0.24190 0.24731 0.24795 0.24984 0.25037 Eigenvalues --- 0.25220 0.25614 0.25886 0.26474 0.27194 Eigenvalues --- 0.28186 0.28853 0.29465 0.30665 0.31908 Eigenvalues --- 0.32581 0.32957 0.33198 0.34515 0.34529 Eigenvalues --- 0.34567 0.34662 0.34824 0.34918 0.35044 Eigenvalues --- 0.35447 0.35489 0.35521 0.35569 0.35648 Eigenvalues --- 0.35732 0.35771 0.35989 0.36079 0.36200 Eigenvalues --- 0.36318 0.40220 0.41831 0.41994 0.42682 Eigenvalues --- 0.43254 0.43591 0.44263 0.45787 0.46230 Eigenvalues --- 0.46509 0.46896 0.47548 0.47634 0.47840 Eigenvalues --- 0.48191 0.48913 0.49617 0.50231 0.51950 Eigenvalues --- 0.52681 0.53658 0.54801 0.56356 0.60965 Eigenvalues --- 0.64849 0.66090 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.61276385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38363 0.61637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.349423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700288 2.596326 2 9 0 -3.549664 -1.001997 1.765915 3 9 0 -6.991689 -0.957351 -1.399735 4 8 0 -0.814811 0.237183 -1.265035 5 7 0 -2.120107 2.019274 0.700929 6 7 0 1.556022 -1.052321 0.249754 7 7 0 -1.849521 2.725937 -0.421270 8 7 0 -3.659715 3.572205 0.623202 9 7 0 8.633980 0.988772 -1.670967 10 6 0 -1.514324 -0.222079 -0.134160 11 6 0 -0.878580 -1.580391 0.289267 12 6 0 -1.368060 0.817728 1.004620 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819059 -2.561675 -0.885892 15 6 0 0.489750 -1.407747 0.898003 16 6 0 -3.943014 -0.807270 0.486956 17 6 0 -3.470915 -0.246528 -1.766914 18 6 0 2.659371 -0.983860 1.074636 19 6 0 -5.286037 -0.989779 0.207516 20 6 0 -4.810008 -0.418962 -2.100422 21 6 0 -3.204857 2.529820 1.300455 22 6 0 2.418029 -1.299666 2.383132 23 6 0 -5.695232 -0.787690 -1.101147 24 6 0 3.954494 -0.573915 0.498162 25 6 0 -2.799901 3.644700 -0.422037 26 6 0 5.152631 -0.726685 1.207168 27 6 0 3.991150 -0.017130 -0.786165 28 6 0 6.358188 -0.324391 0.655396 29 6 0 5.191282 0.386666 -1.349560 30 6 0 6.380410 0.235372 -0.627556 31 6 0 7.626697 0.651741 -1.204684 32 1 0 -1.529844 -1.997156 1.062296 33 1 0 -0.314036 1.082031 1.108797 34 1 0 -1.736536 0.429511 1.952993 35 1 0 -0.160768 -2.178924 -1.666567 36 1 0 -1.815336 -2.714738 -1.307431 37 1 0 -0.436300 -3.526750 -0.545866 38 1 0 -1.013349 1.183850 -1.365585 39 1 0 -2.758262 0.035210 -2.532148 40 1 0 -5.982871 -1.277169 0.984375 41 1 0 -5.163847 -0.271726 -3.113468 42 1 0 -3.614382 2.120753 2.212623 43 1 0 3.102980 -1.306440 3.217972 44 1 0 -2.867322 4.390616 -1.200732 45 1 0 5.153020 -1.174081 2.194807 46 1 0 3.064972 0.097280 -1.336597 47 1 0 7.281088 -0.447483 1.210437 48 1 0 5.211032 0.819411 -2.343309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073824 3.507978 6.083206 2.957138 0.000000 6 N 2.560102 5.326284 8.705929 3.094875 4.811671 7 N 5.960367 4.644540 6.400461 2.824263 1.353484 8 N 7.159503 4.716060 5.975885 4.772975 2.188156 9 N 9.347890 12.814699 15.748730 9.487324 11.060661 10 C 3.850946 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372677 2.392383 3.829940 12 C 3.663071 2.941150 6.368441 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855124 14 C 3.920813 4.113500 6.398379 2.824425 5.019544 15 C 1.744963 4.151478 7.839285 3.014367 4.312153 16 C 5.234457 1.352176 3.588391 3.734436 3.370182 17 C 6.251621 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247425 9.963242 4.362906 5.657021 19 C 6.542924 2.333184 2.343834 4.864741 4.395563 20 C 7.400461 4.108158 2.353839 4.134006 4.585644 21 C 5.943238 3.579004 5.813045 4.189301 1.340436 22 C 1.715500 6.006906 10.147416 5.110996 5.868547 23 C 7.498080 3.587400 1.341171 4.989563 4.889586 24 C 3.981525 7.622522 11.116113 5.149078 6.608065 25 C 7.097764 5.190479 6.301258 4.032667 2.089301 26 C 4.705410 8.724560 12.423110 6.530788 7.790334 27 C 4.969010 8.021655 11.040075 4.836450 6.611041 28 C 6.079411 9.992894 13.521960 7.446833 8.796381 29 C 6.287239 9.382894 12.256985 6.008547 7.767002 30 C 6.759310 10.289128 13.447375 7.223405 8.786693 31 C 8.190313 11.682053 14.707972 8.451897 10.025054 32 H 2.775150 2.359046 6.080670 3.304545 4.075624 33 H 3.333981 3.904390 7.419088 2.568973 2.075253 34 H 3.346761 2.317681 6.385985 3.352949 2.059646 35 H 4.388152 4.965049 6.944417 2.535069 5.202780 36 H 4.787437 3.922606 5.467318 3.117160 5.151433 37 H 3.827427 4.627283 7.092533 3.850671 5.928582 38 H 5.212743 4.584442 6.350312 0.972474 2.488639 39 H 6.458870 4.491710 4.493266 2.328813 3.846627 40 H 6.949307 2.570413 2.608444 5.836263 5.086043 41 H 8.353303 5.191075 2.597684 4.752874 5.390979 42 H 5.823632 3.155203 5.824952 4.845570 2.127998 43 H 2.452357 6.816071 11.106188 6.150545 6.684050 44 H 8.043672 6.192484 6.756534 4.633351 3.130160 45 H 4.439003 8.714946 12.667347 7.041106 8.082548 46 H 4.898495 7.388329 10.112007 3.882964 5.893270 47 H 6.779919 10.859154 14.518441 8.493544 9.732777 48 H 7.108315 9.846474 12.367442 6.149183 8.028241 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980659 2.254748 0.000000 9 N 7.612669 10.699686 12.769975 0.000000 10 C 3.203703 2.980870 4.424126 10.335183 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552064 2.430273 3.603374 10.355135 1.549003 13 C 4.652373 3.361875 4.203454 11.780949 1.536038 14 C 3.034610 5.407085 6.926122 10.128276 2.553861 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509602 4.206083 4.390742 12.886550 2.574251 17 C 5.475979 3.643519 4.508994 12.168141 2.548477 18 C 1.379310 6.027473 7.803356 6.864806 4.411488 19 C 6.842475 5.100153 4.861010 14.184859 3.864185 20 C 6.815483 4.634051 4.966962 13.524310 3.842718 21 C 6.049931 2.199939 1.323682 12.302936 3.533974 22 C 2.314203 6.502471 7.985702 7.765998 4.791800 23 C 7.380762 5.253314 5.111301 14.450150 4.328392 24 C 2.458302 6.739507 8.670762 5.389314 5.516483 25 C 6.441069 1.321873 1.355381 11.804550 4.085041 26 C 3.736078 7.975120 9.822368 4.831795 6.819243 27 C 2.841584 6.463049 8.567693 4.832244 5.547734 28 C 4.873933 8.822142 10.749086 3.509358 7.912667 29 C 4.224169 7.477086 9.611430 3.509701 6.841996 30 C 5.069768 8.601002 10.653776 2.595168 7.923353 31 C 6.470882 9.732150 11.800566 1.160012 9.244882 32 H 3.327988 4.960924 5.978874 10.940284 2.140712 33 H 2.964883 2.720523 4.198849 9.370314 2.164795 34 H 3.992215 3.305066 3.917076 10.999702 2.197761 35 H 2.808717 5.334821 7.110637 9.347829 2.830129 36 H 4.068723 5.512476 6.830426 11.092175 2.771375 37 H 3.274929 6.411615 7.883672 10.194399 3.500355 38 H 3.769807 1.992222 4.082005 9.654132 1.934947 39 H 5.247356 3.538592 4.824850 11.464471 2.713655 40 H 7.577938 5.923283 5.389242 15.027897 4.725702 41 H 7.554948 5.217152 5.567847 13.930172 4.711450 42 H 6.376075 3.227751 2.152911 12.899071 3.925112 43 H 3.356780 7.350606 8.733157 7.730569 5.807936 44 H 7.162084 2.101104 2.150446 12.003066 4.923935 45 H 4.091021 8.431464 10.132199 5.633758 7.126280 46 H 2.472858 5.648001 7.819037 5.649815 4.745292 47 H 5.836533 9.803115 11.670642 3.492225 8.900450 48 H 4.856589 7.561778 9.750293 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836892 4.492096 17 C 3.567530 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412576 5.890419 4.293326 2.217687 19 C 4.447604 4.387824 2.448954 4.860071 5.831911 20 C 4.745066 4.797676 2.438531 4.689774 6.168929 21 C 4.829896 2.528359 3.456518 6.032865 5.414473 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193305 6.529554 24 C 4.941178 5.524740 7.021462 5.352906 3.586028 25 C 5.612397 3.475239 4.082857 6.531308 6.171833 26 C 6.160103 6.704152 8.326893 6.588564 4.722488 27 C 5.226338 5.711832 7.009542 5.442681 4.126747 28 C 7.354074 7.818011 9.424767 7.674235 5.972527 29 C 6.587738 6.982331 8.278097 6.710582 5.511430 30 C 7.538601 7.939894 9.404348 7.728038 6.302940 31 C 8.919308 9.263597 10.706115 9.042040 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184547 2.624786 34 H 2.746593 1.088989 2.863065 4.224716 3.073250 35 H 2.167668 4.191983 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726261 38 H 3.224550 2.424404 2.713397 3.781113 3.754931 39 H 3.755495 3.879913 2.130493 3.635172 4.939397 40 H 5.160320 5.068085 3.424301 5.640285 6.474514 41 H 5.626252 5.705572 3.422498 5.392879 7.024642 42 H 4.988224 2.864108 3.753013 6.272142 5.569779 43 H 4.950271 5.422288 7.181832 5.813751 3.495924 44 H 6.467465 4.458351 4.880818 7.254575 7.021085 45 H 6.338484 6.921585 8.607566 6.861622 4.845863 46 H 4.583625 5.064792 6.148613 4.728518 3.726971 47 H 8.289283 8.743619 10.415965 8.629994 6.866003 48 H 7.054990 7.381943 8.513972 7.065254 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796946 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513235 4.145799 6.840037 4.232423 4.778890 22 C 6.655885 7.280909 1.367531 8.011364 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900963 7.770100 1.475710 9.254449 9.142929 25 C 4.685404 4.171404 7.312130 5.296754 4.834341 26 C 9.124471 9.134619 2.509990 10.489724 10.501858 27 C 8.074411 7.529735 2.484105 9.380813 8.907813 28 C 10.313889 10.123483 3.780464 11.671817 11.503568 29 C 9.393276 8.695331 3.763727 10.681446 10.061741 30 C 10.435628 9.928694 4.269674 11.760286 11.305881 31 C 11.783403 11.148094 5.704807 13.093036 12.514807 32 H 2.751406 3.851868 4.310040 3.981764 4.822133 33 H 4.138312 4.472211 3.620804 5.461272 5.724145 34 H 2.923600 4.159665 4.700332 4.202384 5.157161 35 H 4.563385 3.834227 4.110420 5.585216 4.990104 36 H 3.374207 3.007345 5.356602 4.161288 3.855838 37 H 4.556241 4.632462 4.321515 5.524830 5.586082 38 H 3.997424 2.871703 4.913504 5.045312 4.186121 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414564 4.632637 7.091800 4.060825 5.146070 43 H 7.573219 8.317968 2.212405 8.918448 9.575401 44 H 5.569867 4.710414 8.037825 6.064816 5.264552 45 H 9.262243 9.535610 2.740302 10.628133 10.875713 46 H 7.297632 6.559055 2.673466 8.561854 7.928761 47 H 11.253148 11.158430 4.654719 12.618738 12.536236 48 H 9.718696 8.766109 4.630886 10.953006 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793280 8.844621 0.000000 24 C 7.844306 2.537825 9.783696 0.000000 25 C 2.091393 7.716379 5.337623 8.016565 0.000000 26 C 8.970013 3.031378 11.090905 1.400558 9.219874 27 C 7.913498 3.763516 9.722087 1.400302 7.723986 28 C 10.000722 4.411472 12.189546 2.421720 10.039180 29 C 9.061503 4.946477 10.952489 2.422072 8.679521 30 C 10.042861 5.207788 12.128152 2.794147 9.795094 31 C 11.274993 6.618961 13.399869 4.229302 10.875858 32 H 4.832794 4.220995 4.847036 5.694017 5.970497 33 H 3.238776 3.841951 6.110400 4.619024 3.884617 34 H 2.644442 4.520561 5.145933 5.959128 4.136297 35 H 6.343656 4.880917 5.734591 4.919094 6.513715 36 H 6.019736 5.791723 4.337011 6.413597 6.495825 37 H 6.910560 4.656836 5.955431 5.393357 7.551929 38 H 3.704337 5.656419 5.086937 5.589521 3.183997 39 H 4.594711 7.261946 3.369083 7.390189 4.181235 40 H 4.723393 8.516581 2.161418 9.974076 6.027777 41 H 5.582922 9.420940 2.144300 9.812203 5.307583 42 H 1.080323 6.936737 4.875455 8.215139 3.150750 43 H 7.627749 1.079889 9.814908 2.942625 8.521000 44 H 3.135670 8.553264 5.901004 8.606391 1.080418 45 H 9.185470 2.744343 11.344479 2.162237 9.660097 46 H 7.223715 4.025715 8.807939 2.146646 6.915009 47 H 10.900801 5.074522 13.184993 3.404342 11.001693 48 H 9.328971 5.884777 11.093798 3.405026 8.709110 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149690 8.073708 7.528160 8.391180 33 H 5.758957 4.830493 6.833898 6.069232 6.967594 34 H 7.025216 6.364657 8.232659 7.674851 8.519491 35 H 6.212854 4.763075 7.164327 5.943667 7.049495 36 H 7.669949 6.423712 8.739161 7.662452 8.737026 37 H 6.492276 5.654864 7.606786 6.901480 7.786384 38 H 6.948994 5.179102 7.790937 6.255654 7.490792 39 H 8.783234 6.971784 9.664337 8.044706 9.337177 40 H 11.151327 10.208017 12.382155 11.535914 12.559332 41 H 11.193954 9.449611 12.122887 10.524902 11.819762 42 H 9.272506 8.450290 10.385367 9.655875 10.560168 43 H 2.929253 4.299334 4.257652 5.299996 5.282691 44 H 9.813481 8.163255 10.525518 8.999714 10.154562 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282064 3.310853 0.000000 34 H 9.883847 2.593217 1.778188 0.000000 35 H 8.298832 3.058448 4.284853 4.731616 0.000000 36 H 10.024756 2.492396 4.744208 4.530218 1.775857 37 H 9.105260 2.474203 4.898339 4.856635 1.774408 38 H 8.657911 4.034870 2.573319 3.479222 3.482203 39 H 10.487596 4.308079 4.508498 4.616912 3.521164 40 H 13.918802 4.511530 6.141417 4.677857 6.460460 41 H 12.965118 5.798283 6.571214 6.156884 5.546326 42 H 11.840518 4.756652 3.631757 2.540476 6.742611 43 H 6.622566 5.156266 4.672195 5.294771 5.939023 44 H 11.140181 6.907516 4.774927 5.187968 7.120484 45 H 4.583584 6.827936 6.013166 7.077850 6.645018 46 H 4.597191 5.590500 4.285719 5.829774 3.961740 47 H 2.675920 8.947399 7.748267 9.090546 8.164328 48 H 2.675821 8.060435 6.520152 8.177954 6.189041 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154560 4.693014 2.392690 0.000000 40 H 4.968635 6.177921 6.022880 4.948371 0.000000 41 H 4.521349 6.287882 4.732910 2.493789 4.298143 42 H 6.245745 7.042994 4.521807 5.253122 4.320210 43 H 6.830256 5.623411 6.644900 8.319739 9.356415 44 H 7.183600 8.308032 3.707795 4.555670 6.826795 45 H 7.949672 6.654836 7.500689 9.294884 11.201958 46 H 5.632557 5.100761 4.220685 5.945019 9.441372 47 H 9.706957 8.492618 8.837127 10.725133 13.291806 48 H 7.933038 7.349305 6.311235 8.010012 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040865 0.000000 43 H 10.464138 7.607847 0.000000 44 H 5.538053 4.166698 9.360870 0.000000 45 H 11.637430 9.366088 2.295006 10.335445 0.000000 46 H 8.426560 7.829763 4.766128 7.324160 4.295011 47 H 13.175866 11.238838 4.714297 11.498311 2.454710 48 H 10.460490 10.016883 6.315930 8.906110 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833832 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554004116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132859341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003588 -0.000002345 2 9 0.000000420 -0.000002309 -0.000000326 3 9 -0.000000337 0.000002054 0.000000521 4 8 -0.000000286 0.000001728 0.000000694 5 7 0.000000019 -0.000001019 0.000003620 6 7 -0.000000039 -0.000000462 -0.000001722 7 7 0.000000296 0.000000719 0.000004057 8 7 0.000000422 -0.000000983 0.000005927 9 7 -0.000000468 0.000001918 -0.000000559 10 6 -0.000000057 0.000000166 0.000000086 11 6 -0.000000031 -0.000000403 -0.000001818 12 6 0.000000338 -0.000001463 0.000001541 13 6 -0.000000149 0.000000723 0.000000170 14 6 -0.000000284 0.000001219 -0.000003138 15 6 0.000000265 -0.000001170 -0.000001890 16 6 0.000000045 -0.000000551 -0.000000166 17 6 -0.000000299 0.000002432 0.000000775 18 6 0.000000078 -0.000001625 -0.000001904 19 6 0.000000137 -0.000000165 0.000000182 20 6 -0.000000488 0.000002939 0.000000691 21 6 0.000000276 -0.000001490 0.000004228 22 6 0.000000504 -0.000003262 -0.000002027 23 6 -0.000000383 0.000001605 0.000000334 24 6 0.000000224 -0.000000800 -0.000001589 25 6 -0.000000282 0.000000673 0.000005638 26 6 0.000000326 -0.000001817 -0.000002023 27 6 -0.000000220 0.000000921 -0.000000920 28 6 0.000000123 -0.000001141 -0.000001697 29 6 -0.000000370 0.000001622 -0.000000667 30 6 -0.000000255 0.000000594 -0.000001059 31 6 0.000000053 0.000001466 -0.000000967 32 1 0.000000224 -0.000001430 -0.000002209 33 1 0.000000321 -0.000001487 0.000001649 34 1 0.000000492 -0.000002574 0.000001101 35 1 -0.000000464 0.000002199 -0.000002755 36 1 -0.000000354 0.000001778 -0.000003084 37 1 -0.000000223 0.000000707 -0.000004514 38 1 -0.000000269 0.000001775 0.000001941 39 1 -0.000000630 0.000003439 0.000000833 40 1 0.000000186 -0.000001185 -0.000000179 41 1 -0.000000758 0.000004301 0.000000966 42 1 0.000000658 -0.000002880 0.000003728 43 1 0.000000730 -0.000004441 -0.000002387 44 1 -0.000000120 0.000001632 0.000006695 45 1 0.000000488 -0.000003084 -0.000002697 46 1 -0.000000309 0.000001627 -0.000000486 47 1 0.000000305 -0.000001830 -0.000002203 48 1 -0.000000507 0.000002920 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000062 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 7.28D-12 DEPred=-4.35D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00328 0.00336 0.00573 0.00585 Eigenvalues --- 0.00826 0.00936 0.01214 0.01448 0.01497 Eigenvalues --- 0.01700 0.01832 0.01906 0.02089 0.02103 Eigenvalues --- 0.02151 0.02162 0.02172 0.02194 0.02199 Eigenvalues --- 0.02208 0.02212 0.02215 0.02242 0.02254 Eigenvalues --- 0.02257 0.02277 0.02287 0.02316 0.02468 Eigenvalues --- 0.02513 0.02524 0.02735 0.02930 0.03886 Eigenvalues --- 0.04932 0.05174 0.05327 0.05588 0.05611 Eigenvalues --- 0.05690 0.06003 0.06395 0.06528 0.07041 Eigenvalues --- 0.07686 0.08332 0.08574 0.09339 0.12446 Eigenvalues --- 0.14639 0.15304 0.15659 0.15940 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16029 0.16060 0.16162 0.16413 0.17140 Eigenvalues --- 0.17486 0.19532 0.20139 0.21960 0.22253 Eigenvalues --- 0.22777 0.22936 0.23313 0.23888 0.24034 Eigenvalues --- 0.24145 0.24708 0.24848 0.24972 0.25059 Eigenvalues --- 0.25222 0.25623 0.25856 0.26511 0.27259 Eigenvalues --- 0.28188 0.28886 0.29474 0.30589 0.31895 Eigenvalues --- 0.32491 0.32971 0.33389 0.34512 0.34526 Eigenvalues --- 0.34547 0.34646 0.34812 0.34920 0.35069 Eigenvalues --- 0.35431 0.35489 0.35526 0.35568 0.35646 Eigenvalues --- 0.35730 0.35781 0.35981 0.36069 0.36171 Eigenvalues --- 0.36371 0.40453 0.41640 0.42024 0.42694 Eigenvalues --- 0.43311 0.43633 0.44201 0.45837 0.46189 Eigenvalues --- 0.46644 0.46955 0.47536 0.47621 0.47821 Eigenvalues --- 0.48192 0.48955 0.49609 0.50050 0.52376 Eigenvalues --- 0.52671 0.53634 0.54823 0.56411 0.61063 Eigenvalues --- 0.64979 0.66564 1.29024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.48581393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58575 0.41425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 0.00000 0.00000 -0.00000 0.00000 -3.13721 D81 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 -0.00000 0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00411 -0.00000 -0.00000 0.00000 -0.00000 0.00411 D89 -2.92623 -0.00000 -0.00002 -0.00000 -0.00002 -2.92624 D90 0.21698 -0.00000 -0.00002 -0.00000 -0.00002 0.21696 D91 0.22999 -0.00000 -0.00002 -0.00000 -0.00002 0.22997 D92 -2.90999 -0.00000 -0.00002 -0.00000 -0.00002 -2.91000 D93 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 -0.00000 0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 -0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 -0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.930333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700278 2.596325 2 9 0 -3.549663 -1.002002 1.765911 3 9 0 -6.991687 -0.957350 -1.399740 4 8 0 -0.814810 0.237194 -1.265032 5 7 0 -2.120115 2.019274 0.700938 6 7 0 1.556025 -1.052319 0.249752 7 7 0 -1.849534 2.725940 -0.421259 8 7 0 -3.659733 3.572194 0.623216 9 7 0 8.633989 0.988749 -1.670972 10 6 0 -1.514324 -0.222074 -0.134160 11 6 0 -0.878578 -1.580386 0.289263 12 6 0 -1.368063 0.817729 1.004625 13 6 0 -2.998790 -0.433050 -0.467718 14 6 0 -0.819054 -2.561666 -0.885899 15 6 0 0.489752 -1.407741 0.898001 16 6 0 -3.943013 -0.807271 0.486953 17 6 0 -3.470914 -0.246521 -1.766915 18 6 0 2.659373 -0.983856 1.074635 19 6 0 -5.286035 -0.989782 0.207512 20 6 0 -4.810007 -0.418955 -2.100424 21 6 0 -3.204868 2.529811 1.300466 22 6 0 2.418028 -1.299656 2.383133 23 6 0 -5.695231 -0.787689 -1.101151 24 6 0 3.954497 -0.573915 0.498161 25 6 0 -2.799921 3.644696 -0.422024 26 6 0 5.152631 -0.726666 1.207177 27 6 0 3.991159 -0.017157 -0.786177 28 6 0 6.358189 -0.324377 0.655404 29 6 0 5.191292 0.386634 -1.349573 30 6 0 6.380417 0.235360 -0.627559 31 6 0 7.626706 0.651723 -1.204688 32 1 0 -1.529841 -1.997155 1.062290 33 1 0 -0.314040 1.082036 1.108801 34 1 0 -1.736535 0.429507 1.952996 35 1 0 -0.160762 -2.178912 -1.666572 36 1 0 -1.815330 -2.714728 -1.307440 37 1 0 -0.436295 -3.526742 -0.545875 38 1 0 -1.013352 1.183860 -1.365579 39 1 0 -2.758262 0.035221 -2.532147 40 1 0 -5.982870 -1.277176 0.984369 41 1 0 -5.163846 -0.271717 -3.113469 42 1 0 -3.614390 2.120740 2.212634 43 1 0 3.102977 -1.306428 3.217974 44 1 0 -2.867348 4.390613 -1.200718 45 1 0 5.153017 -1.174041 2.194825 46 1 0 3.064984 0.097238 -1.336617 47 1 0 7.281086 -0.447453 1.210453 48 1 0 5.211046 0.819359 -2.343331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599498 4.266339 6.292765 0.000000 5 N 5.073817 3.507974 6.083203 2.957138 0.000000 6 N 2.560102 5.326286 8.705930 3.094878 4.811679 7 N 5.960362 4.644535 6.400453 2.824264 1.353484 8 N 7.159495 4.716051 5.975871 4.772975 2.188155 9 N 9.347890 12.814705 15.748735 9.487330 11.060683 10 C 3.850943 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663064 2.941150 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920816 4.113499 6.398379 2.824425 5.019544 15 C 1.744963 4.151478 7.839285 3.014366 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370179 17 C 6.251619 3.613560 3.610532 2.746044 3.612310 18 C 2.534284 6.247425 9.963242 4.362906 5.657026 19 C 6.542922 2.333184 2.343834 4.864742 4.395559 20 C 7.400460 4.108158 2.353839 4.134007 4.585642 21 C 5.943230 3.578998 5.813038 4.189301 1.340436 22 C 1.715500 6.006904 10.147415 5.110993 5.868544 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622524 11.116115 5.149081 6.608076 25 C 7.097758 5.190470 6.301243 4.032666 2.089301 26 C 4.705409 8.724559 12.423112 6.530788 7.790334 27 C 4.969011 8.021663 11.040078 4.836459 6.611069 28 C 6.079410 9.992895 13.521963 7.446835 8.796387 29 C 6.287240 9.382902 12.256990 6.008556 7.767032 30 C 6.759310 10.289133 13.447378 7.223410 8.786711 31 C 8.190314 11.682059 14.707976 8.451903 10.025075 32 H 2.775151 2.359045 6.080670 3.304544 4.075623 33 H 3.333977 3.904391 7.419087 2.568971 2.075253 34 H 3.346752 2.317683 6.385988 3.352949 2.059646 35 H 4.388154 4.965049 6.944419 2.535070 5.202781 36 H 4.787440 3.922605 5.467319 3.117159 5.151432 37 H 3.827432 4.627281 7.092533 3.850672 5.928582 38 H 5.212739 4.584441 6.350310 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328815 3.846627 40 H 6.949306 2.570413 2.608444 5.836263 5.086039 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823621 3.155197 5.824948 4.845570 2.127998 43 H 2.452357 6.816069 11.106187 6.150542 6.684045 44 H 8.043667 6.192475 6.756515 4.633350 3.130160 45 H 4.439002 8.714942 12.667348 7.041104 8.082537 46 H 4.898497 7.388340 10.112011 3.882977 5.893310 47 H 6.779918 10.859153 14.518443 8.493545 9.732777 48 H 7.108317 9.846485 12.367448 6.149194 8.028281 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980668 2.254749 0.000000 9 N 7.612669 10.699714 12.770008 0.000000 10 C 3.203706 2.980869 4.424123 10.335190 0.000000 11 C 2.491527 4.471246 5.864761 10.046488 1.558355 12 C 3.552070 2.430273 3.603373 10.355149 1.549004 13 C 4.652375 3.361870 4.203446 11.780955 1.536038 14 C 3.034606 5.407084 6.926119 10.128269 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509603 4.206077 4.390732 12.886556 2.574251 17 C 5.475981 3.643513 4.508986 12.168146 2.548477 18 C 1.379310 6.027481 7.803363 6.864807 4.411490 19 C 6.842476 5.100146 4.860997 14.184864 3.864185 20 C 6.815485 4.634044 4.966952 13.524315 3.842719 21 C 6.049938 2.199939 1.323682 12.302961 3.533972 22 C 2.314203 6.502470 7.985700 7.765999 4.791798 23 C 7.380764 5.253306 5.111288 14.450155 4.328392 24 C 2.458302 6.739522 8.670776 5.389314 5.516487 25 C 6.441079 1.321873 1.355381 11.804586 4.085038 26 C 3.736080 7.975125 9.822371 4.831795 6.819244 27 C 2.841582 6.463083 8.567728 4.832244 5.547743 28 C 4.873934 8.822152 10.749096 3.509358 7.912669 29 C 4.224168 7.477122 9.611469 3.509702 6.842005 30 C 5.069768 8.601025 10.653802 2.595168 7.923359 31 C 6.470883 9.732176 11.800597 1.160012 9.244889 32 H 3.327988 4.960922 5.978869 10.940284 2.140712 33 H 2.964891 2.720523 4.198850 9.370329 2.164795 34 H 3.992218 3.305066 3.917076 10.999713 2.197762 35 H 2.808713 5.334822 7.110636 9.347820 2.830129 36 H 4.068720 5.512473 6.830420 11.092167 2.771375 37 H 3.274924 6.411615 7.883667 10.194388 3.500355 38 H 3.769813 1.992223 4.082006 9.654146 1.934946 39 H 5.247359 3.538588 4.824846 11.464476 2.713655 40 H 7.577939 5.923276 5.389229 15.027902 4.725702 41 H 7.554949 5.217145 5.567837 13.930177 4.711450 42 H 6.376080 3.227751 2.152911 12.899093 3.925111 43 H 3.356780 7.350604 8.733154 7.730571 5.807933 44 H 7.162094 2.101104 2.150446 12.003107 4.923931 45 H 4.091024 8.431457 10.132189 5.633757 7.126278 46 H 2.472854 5.648048 7.819084 5.649815 4.745305 47 H 5.836535 9.803119 11.670644 3.492225 8.900451 48 H 4.856587 7.561826 9.750345 3.492463 7.155112 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836892 4.492096 17 C 3.567530 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412579 5.890420 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860071 5.831910 20 C 4.745067 4.797676 2.438531 4.689774 6.168930 21 C 4.829893 2.528359 3.456514 6.032863 5.414472 22 C 3.915445 4.551712 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524747 7.021465 5.352903 3.586029 25 C 5.612394 3.475239 4.082848 6.531305 6.171834 26 C 6.160105 6.704151 8.326894 6.588568 4.722489 27 C 5.226336 5.711852 7.009549 5.442667 4.126746 28 C 7.354075 7.818013 9.424769 7.674236 5.972528 29 C 6.587736 6.982351 8.278104 6.710569 5.511429 30 C 7.538601 7.939906 9.404352 7.728032 6.302940 31 C 8.919308 9.263610 10.706121 9.042033 7.720026 32 H 1.093349 2.820119 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746593 1.088989 2.863067 4.224715 3.073248 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781113 3.754932 39 H 3.755496 3.879913 2.130493 3.635173 4.939397 40 H 5.160320 5.068085 3.424301 5.640285 6.474514 41 H 5.626253 5.705572 3.422498 5.392879 7.024643 42 H 4.988221 2.864107 3.753011 6.272140 5.569777 43 H 4.950271 5.422284 7.181830 5.813753 3.495924 44 H 6.467463 4.458350 4.880809 7.254571 7.021086 45 H 6.338487 6.921575 8.607565 6.861633 4.845866 46 H 4.583622 5.064822 6.148622 4.728496 3.726970 47 H 8.289285 8.743617 10.415965 8.629998 6.866004 48 H 7.054987 7.381970 8.513981 7.065235 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796947 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513229 4.145796 6.840042 4.232416 4.778885 22 C 6.655884 7.280908 1.367532 8.011363 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770102 1.475710 9.254451 9.142931 25 C 4.685393 4.171394 7.312139 5.296741 4.834328 26 C 9.124471 9.134621 2.509990 10.489725 10.501860 27 C 8.074418 7.529740 2.484106 9.380818 8.907817 28 C 10.313890 10.123485 3.780464 11.671818 11.503571 29 C 9.393283 8.695336 3.763727 10.681452 10.061746 30 C 10.435632 9.928698 4.269674 11.760290 11.305885 31 C 11.783408 11.148098 5.704807 13.093041 12.514812 32 H 2.751406 3.851868 4.310040 3.981763 4.822133 33 H 4.138312 4.472210 3.620810 5.461272 5.724144 34 H 2.923602 4.159666 4.700332 4.202386 5.157163 35 H 4.563386 3.834229 4.110418 5.585217 4.990106 36 H 3.374207 3.007345 5.356600 4.161288 3.855838 37 H 4.556241 4.632462 4.321514 5.524830 5.586083 38 H 3.997423 2.871702 4.913507 5.045310 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414560 4.632636 7.091802 4.060820 5.146068 43 H 7.573217 8.317966 2.212405 8.918446 9.575400 44 H 5.569855 4.710401 8.037835 6.064801 5.264536 45 H 9.262241 9.535610 2.740302 10.628132 10.875714 46 H 7.297641 6.559061 2.673466 8.561861 7.928766 47 H 11.253148 11.158432 4.654719 12.618739 12.536238 48 H 9.718705 8.766116 4.630887 10.953014 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793274 8.844620 0.000000 24 C 7.844318 2.537825 9.783698 0.000000 25 C 2.091393 7.716379 5.337609 8.016582 0.000000 26 C 8.970013 3.031377 11.090907 1.400558 9.219880 27 C 7.913528 3.763518 9.722092 1.400302 7.724024 28 C 10.000728 4.411472 12.189548 2.421720 10.039192 29 C 9.061535 4.946479 10.952494 2.422072 8.679562 30 C 10.042881 5.207789 12.128156 2.794147 9.795122 31 C 11.275016 6.618962 13.399874 4.229302 10.875891 32 H 4.832790 4.220995 4.847036 5.694017 5.970492 33 H 3.238777 3.841949 6.110399 4.619033 3.884618 34 H 2.644441 4.520555 5.145936 5.959132 4.136297 35 H 6.343655 4.880917 5.734592 4.919089 6.513714 36 H 6.019732 5.791725 4.337011 6.413593 6.495818 37 H 6.910557 4.656840 5.955430 5.393352 7.551926 38 H 3.704338 5.656418 5.086936 5.589529 3.183997 39 H 4.594710 7.261945 3.369083 7.390192 4.181227 40 H 4.723385 8.516580 2.161418 9.974079 6.027763 41 H 5.582918 9.420939 2.144300 9.812205 5.307570 42 H 1.080323 6.936731 4.875452 8.215147 3.150750 43 H 7.627744 1.079889 9.814907 2.942625 8.520999 44 H 3.135670 8.553265 5.900987 8.606410 1.080418 45 H 9.185458 2.744340 11.344479 2.162238 9.660091 46 H 7.223757 4.025718 8.807945 2.146646 6.915060 47 H 10.900800 5.074521 13.184995 3.404343 11.001699 48 H 9.329015 5.884780 11.093804 3.405026 8.709165 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073709 7.528158 8.391180 33 H 5.758956 4.830518 6.833901 6.069256 6.967607 34 H 7.025212 6.364673 8.232658 7.674868 8.519499 35 H 6.212858 4.763059 7.164328 5.943652 7.049487 36 H 7.669953 6.423700 8.739162 7.662439 8.737020 37 H 6.492281 5.654845 7.606788 6.901461 7.786375 38 H 6.948996 5.179120 7.790942 6.255672 7.490804 39 H 8.783236 6.971788 9.664340 8.044711 9.337181 40 H 11.151327 10.208023 12.382156 11.535920 12.559337 41 H 11.193956 9.449614 12.122890 10.524905 11.819766 42 H 9.272504 8.450316 10.385369 9.655904 10.560185 43 H 2.929251 4.299338 4.257651 5.300000 5.282693 44 H 9.813489 8.163295 10.525533 8.999760 10.154594 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282079 3.310855 0.000000 34 H 9.883857 2.593216 1.778188 0.000000 35 H 8.298824 3.058448 4.284854 4.731616 0.000000 36 H 10.024749 2.492396 4.744209 4.530218 1.775857 37 H 9.105250 2.474202 4.898340 4.856634 1.774408 38 H 8.657924 4.034869 2.573318 3.479222 3.482204 39 H 10.487601 4.308079 4.508497 4.616914 3.521166 40 H 13.918807 4.511530 6.141417 4.677859 6.460461 41 H 12.965122 5.798284 6.571213 6.156886 5.546328 42 H 11.840538 4.756647 3.631758 2.540476 6.742610 43 H 6.622568 5.156267 4.672192 5.294764 5.939024 44 H 11.140219 6.907511 4.774928 5.187968 7.120483 45 H 4.583584 6.827939 6.013156 7.077837 6.645028 46 H 4.597191 5.590497 4.285755 5.829798 3.961712 47 H 2.675920 8.947401 7.748265 9.090541 8.164333 48 H 2.675821 8.060433 6.520183 8.177977 6.189019 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816086 0.000000 39 H 3.154560 4.693014 2.392689 0.000000 40 H 4.968635 6.177920 6.022879 4.948371 0.000000 41 H 4.521350 6.287882 4.732908 2.493788 4.298143 42 H 6.245742 7.042990 4.521808 5.253122 4.320205 43 H 6.830258 5.623415 6.644898 8.319738 9.356413 44 H 7.183592 8.308029 3.707795 4.555660 6.826779 45 H 7.949682 6.654851 7.500686 9.294886 11.201956 46 H 5.632536 5.100730 4.220712 5.945025 9.441380 47 H 9.706962 8.492625 8.837129 10.725136 13.291806 48 H 7.933020 7.349278 6.311260 8.010018 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040864 0.000000 43 H 10.464137 7.607839 0.000000 44 H 5.538035 4.166697 9.360871 0.000000 45 H 11.637432 9.366073 2.294999 10.335441 0.000000 46 H 8.426563 7.829801 4.766133 7.324213 4.295011 47 H 13.175869 11.238834 4.714294 11.498319 2.454709 48 H 10.460494 10.016922 6.315935 8.906171 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554097286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132952326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3179 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000495 -0.000003400 -0.000002327 2 9 0.000000393 -0.000002305 -0.000000363 3 9 -0.000000366 0.000002054 0.000000491 4 8 -0.000000311 0.000001615 0.000000604 5 7 0.000000341 -0.000000847 0.000003292 6 7 0.000000071 -0.000000429 -0.000001580 7 7 -0.000000302 0.000000437 0.000004223 8 7 0.000000150 -0.000000735 0.000005596 9 7 -0.000000395 0.000001957 -0.000000601 10 6 -0.000000012 0.000000196 0.000000279 11 6 0.000000072 -0.000000427 -0.000001809 12 6 0.000000261 -0.000001283 0.000001527 13 6 -0.000000073 0.000000666 0.000000265 14 6 -0.000000282 0.000001186 -0.000003134 15 6 0.000000165 -0.000001363 -0.000001920 16 6 0.000000129 -0.000000572 0.000000042 17 6 -0.000000476 0.000002459 0.000000543 18 6 0.000000320 -0.000001426 -0.000001788 19 6 -0.000000069 -0.000000151 -0.000000049 20 6 -0.000000533 0.000002910 0.000000721 21 6 0.000000510 -0.000001746 0.000004286 22 6 0.000000595 -0.000003422 -0.000002341 23 6 -0.000000183 0.000001617 0.000000480 24 6 0.000000074 -0.000000831 -0.000001595 25 6 0.000000240 0.000000733 0.000005829 26 6 0.000000222 -0.000001817 -0.000002164 27 6 -0.000000166 0.000000916 -0.000000780 28 6 0.000000134 -0.000001125 -0.000001859 29 6 -0.000000321 0.000001633 -0.000000571 30 6 -0.000000166 0.000000616 -0.000001056 31 6 -0.000000187 0.000001377 -0.000000854 32 1 0.000000214 -0.000001440 -0.000002185 33 1 0.000000308 -0.000001533 0.000001658 34 1 0.000000475 -0.000002612 0.000001112 35 1 -0.000000452 0.000002206 -0.000002773 36 1 -0.000000403 0.000001767 -0.000003105 37 1 -0.000000218 0.000000711 -0.000004525 38 1 -0.000000300 0.000001884 0.000001943 39 1 -0.000000560 0.000003460 0.000000811 40 1 0.000000230 -0.000001178 -0.000000160 41 1 -0.000000730 0.000004299 0.000001002 42 1 0.000000554 -0.000002916 0.000003907 43 1 0.000000750 -0.000004451 -0.000002380 44 1 -0.000000174 0.000001677 0.000006704 45 1 0.000000504 -0.000003173 -0.000002672 46 1 -0.000000302 0.000001702 -0.000000478 47 1 0.000000292 -0.000001896 -0.000002229 48 1 -0.000000522 0.000003003 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000051 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= -4.59D-11 DEPred=-1.93D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00317 0.00366 0.00495 0.00601 Eigenvalues --- 0.00814 0.00929 0.01129 0.01398 0.01500 Eigenvalues --- 0.01687 0.01837 0.01907 0.02089 0.02102 Eigenvalues --- 0.02142 0.02157 0.02163 0.02196 0.02201 Eigenvalues --- 0.02208 0.02215 0.02216 0.02238 0.02249 Eigenvalues --- 0.02258 0.02276 0.02287 0.02315 0.02466 Eigenvalues --- 0.02511 0.02518 0.02721 0.03068 0.03882 Eigenvalues --- 0.04925 0.05094 0.05282 0.05529 0.05610 Eigenvalues --- 0.05691 0.06037 0.06411 0.06537 0.06965 Eigenvalues --- 0.07683 0.08411 0.08471 0.09342 0.12410 Eigenvalues --- 0.14662 0.15018 0.15519 0.15954 0.15999 Eigenvalues --- 0.16000 0.16004 0.16004 0.16005 0.16016 Eigenvalues --- 0.16029 0.16068 0.16166 0.16364 0.17137 Eigenvalues --- 0.17446 0.19342 0.20143 0.21942 0.22260 Eigenvalues --- 0.22772 0.22968 0.23265 0.23824 0.24054 Eigenvalues --- 0.24188 0.24744 0.24774 0.24981 0.25025 Eigenvalues --- 0.25240 0.25636 0.25899 0.26467 0.27093 Eigenvalues --- 0.28200 0.28812 0.29471 0.30677 0.31910 Eigenvalues --- 0.32507 0.32962 0.33113 0.34514 0.34527 Eigenvalues --- 0.34566 0.34662 0.34751 0.34877 0.35089 Eigenvalues --- 0.35454 0.35488 0.35529 0.35567 0.35650 Eigenvalues --- 0.35732 0.35769 0.35987 0.36074 0.36225 Eigenvalues --- 0.36275 0.40282 0.41705 0.42009 0.42669 Eigenvalues --- 0.43210 0.43619 0.44151 0.45706 0.46143 Eigenvalues --- 0.46516 0.46903 0.47552 0.47662 0.47827 Eigenvalues --- 0.48191 0.48901 0.49724 0.50255 0.52056 Eigenvalues --- 0.52664 0.53639 0.54851 0.56349 0.60938 Eigenvalues --- 0.64824 0.65645 1.28773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.75785274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52840 0.47160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 -0.00000 1.89211 A36 1.98580 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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 0.000007 0.000004 NO Predicted change in Energy=-8.961837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700281 2.596325 2 9 0 -3.549663 -1.001999 1.765914 3 9 0 -6.991689 -0.957348 -1.399735 4 8 0 -0.814811 0.237189 -1.265034 5 7 0 -2.120112 2.019274 0.700934 6 7 0 1.556024 -1.052320 0.249752 7 7 0 -1.849530 2.725938 -0.421265 8 7 0 -3.659727 3.572197 0.623209 9 7 0 8.633987 0.988760 -1.670968 10 6 0 -1.514324 -0.222076 -0.134160 11 6 0 -0.878579 -1.580388 0.289264 12 6 0 -1.368061 0.817729 1.004622 13 6 0 -2.998791 -0.433052 -0.467717 14 6 0 -0.819056 -2.561670 -0.885897 15 6 0 0.489751 -1.407744 0.898001 16 6 0 -3.943013 -0.807270 0.486955 17 6 0 -3.470915 -0.246524 -1.766914 18 6 0 2.659372 -0.983858 1.074635 19 6 0 -5.286036 -0.989779 0.207515 20 6 0 -4.810008 -0.418957 -2.100422 21 6 0 -3.204863 2.529814 1.300461 22 6 0 2.418028 -1.299659 2.383132 23 6 0 -5.695232 -0.787688 -1.101148 24 6 0 3.954496 -0.573915 0.498161 25 6 0 -2.799915 3.644696 -0.422030 26 6 0 5.152631 -0.726675 1.207173 27 6 0 3.991156 -0.017145 -0.786171 28 6 0 6.358189 -0.324384 0.655401 29 6 0 5.191289 0.386648 -1.349566 30 6 0 6.380415 0.235365 -0.627557 31 6 0 7.626703 0.651731 -1.204685 32 1 0 -1.529842 -1.997156 1.062292 33 1 0 -0.314037 1.082035 1.108798 34 1 0 -1.736534 0.429509 1.952994 35 1 0 -0.160764 -2.178917 -1.666571 36 1 0 -1.815332 -2.714732 -1.307438 37 1 0 -0.436297 -3.526745 -0.545873 38 1 0 -1.013352 1.183855 -1.365583 39 1 0 -2.758263 0.035215 -2.532147 40 1 0 -5.982870 -1.277171 0.984374 41 1 0 -5.163848 -0.271720 -3.113467 42 1 0 -3.614386 2.120745 2.212630 43 1 0 3.102978 -1.306432 3.217973 44 1 0 -2.867340 4.390612 -1.200725 45 1 0 5.153018 -1.174060 2.194817 46 1 0 3.064980 0.097257 -1.336609 47 1 0 7.281087 -0.447467 1.210447 48 1 0 5.211042 0.819382 -2.343321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073818 3.507975 6.083202 2.957138 0.000000 6 N 2.560102 5.326285 8.705930 3.094878 4.811676 7 N 5.960363 4.644536 6.400453 2.824264 1.353484 8 N 7.159497 4.716053 5.975873 4.772975 2.188156 9 N 9.347890 12.814702 15.748735 9.487329 11.060674 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372677 2.392383 3.829940 12 C 3.663066 2.941150 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920816 4.113501 6.398381 2.824424 5.019544 15 C 1.744963 4.151477 7.839285 3.014367 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370179 17 C 6.251619 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247425 9.963242 4.362907 5.657024 19 C 6.542922 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585641 21 C 5.943231 3.578999 5.813038 4.189301 1.340436 22 C 1.715500 6.006904 10.147415 5.110995 5.868545 23 C 7.498079 3.587400 1.341171 4.989563 4.889582 24 C 3.981525 7.622523 11.116114 5.149081 6.608071 25 C 7.097759 5.190472 6.301245 4.032667 2.089301 26 C 4.705409 8.724558 12.423112 6.530789 7.790334 27 C 4.969011 8.021660 11.040078 4.836456 6.611057 28 C 6.079410 9.992894 13.521962 7.446835 8.796385 29 C 6.287240 9.382899 12.256989 6.008553 7.767020 30 C 6.759310 10.289131 13.447378 7.223410 8.786704 31 C 8.190314 11.682056 14.707976 8.451902 10.025066 32 H 2.775151 2.359046 6.080670 3.304544 4.075624 33 H 3.333978 3.904391 7.419087 2.568972 2.075253 34 H 3.346753 2.317682 6.385987 3.352949 2.059646 35 H 4.388154 4.965050 6.944420 2.535069 5.202781 36 H 4.787440 3.922607 5.467320 3.117158 5.151432 37 H 3.827431 4.627283 7.092535 3.850671 5.928582 38 H 5.212740 4.584441 6.350310 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328814 3.846627 40 H 6.949305 2.570413 2.608444 5.836263 5.086039 41 H 8.353301 5.191075 2.597685 4.752874 5.390977 42 H 5.823623 3.155198 5.824948 4.845570 2.127998 43 H 2.452357 6.816068 11.106187 6.150543 6.684046 44 H 8.043668 6.192477 6.756518 4.633351 3.130160 45 H 4.439002 8.714942 12.667347 7.041106 8.082542 46 H 4.898496 7.388336 10.112011 3.882973 5.893293 47 H 6.779918 10.859153 14.518442 8.493546 9.732777 48 H 7.108316 9.846481 12.367448 6.149191 8.028265 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980665 2.254749 0.000000 9 N 7.612669 10.699704 12.769995 0.000000 10 C 3.203705 2.980869 4.424124 10.335188 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552067 2.430273 3.603374 10.355143 1.549004 13 C 4.652375 3.361871 4.203448 11.780954 1.536038 14 C 3.034607 5.407084 6.926120 10.128273 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509603 4.206078 4.390734 12.886554 2.574251 17 C 5.475981 3.643514 4.508988 12.168146 2.548477 18 C 1.379310 6.027479 7.803360 6.864807 4.411489 19 C 6.842476 5.100146 4.860999 14.184863 3.864185 20 C 6.815485 4.634044 4.966953 13.524315 3.842718 21 C 6.049935 2.199939 1.323682 12.302951 3.533973 22 C 2.314203 6.502471 7.985700 7.765998 4.791799 23 C 7.380764 5.253307 5.111290 14.450155 4.328392 24 C 2.458302 6.739518 8.670771 5.389314 5.516485 25 C 6.441076 1.321873 1.355381 11.804573 4.085039 26 C 3.736079 7.975125 9.822371 4.831795 6.819244 27 C 2.841583 6.463070 8.567714 4.832245 5.547740 28 C 4.873934 8.822150 10.749094 3.509358 7.912669 29 C 4.224169 7.477108 9.611453 3.509702 6.842002 30 C 5.069768 8.601017 10.653793 2.595168 7.923357 31 C 6.470883 9.732167 11.800586 1.160012 9.244887 32 H 3.327988 4.960923 5.978871 10.940284 2.140712 33 H 2.964888 2.720524 4.198850 9.370322 2.164795 34 H 3.992216 3.305066 3.917076 10.999707 2.197762 35 H 2.808714 5.334821 7.110636 9.347825 2.830129 36 H 4.068721 5.512473 6.830422 11.092171 2.771375 37 H 3.274926 6.411615 7.883669 10.194394 3.500355 38 H 3.769812 1.992223 4.082006 9.654142 1.934946 39 H 5.247358 3.538588 4.824847 11.464477 2.713655 40 H 7.577939 5.923277 5.389230 15.027901 4.725702 41 H 7.554949 5.217146 5.567838 13.930178 4.711450 42 H 6.376078 3.227751 2.152911 12.899083 3.925111 43 H 3.356780 7.350605 8.733155 7.730570 5.807934 44 H 7.162091 2.101104 2.150446 12.003093 4.923933 45 H 4.091022 8.431462 10.132195 5.633758 7.126279 46 H 2.472856 5.648029 7.819065 5.649815 4.745300 47 H 5.836534 9.803120 11.670645 3.492225 8.900451 48 H 4.856589 7.561807 9.750324 3.492463 7.155107 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836893 4.492096 17 C 3.567530 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412577 5.890420 4.293325 2.217687 19 C 4.447604 4.387823 2.448954 4.860072 5.831911 20 C 4.745067 4.797676 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456515 6.032864 5.414472 22 C 3.915445 4.551713 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193307 6.529554 24 C 4.941178 5.524743 7.021464 5.352905 3.586029 25 C 5.612395 3.475239 4.082851 6.531306 6.171834 26 C 6.160104 6.704151 8.326894 6.588566 4.722488 27 C 5.226338 5.711843 7.009547 5.442673 4.126747 28 C 7.354074 7.818012 9.424769 7.674236 5.972528 29 C 6.587738 6.982342 8.278102 6.710575 5.511430 30 C 7.538601 7.939901 9.404351 7.728035 6.302940 31 C 8.919308 9.263604 10.706120 9.042037 7.720027 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863067 4.224716 3.073248 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754933 39 H 3.755496 3.879913 2.130493 3.635172 4.939397 40 H 5.160321 5.068085 3.424301 5.640286 6.474515 41 H 5.626253 5.705572 3.422498 5.392880 7.024643 42 H 4.988223 2.864107 3.753012 6.272141 5.569777 43 H 4.950271 5.422285 7.181830 5.813753 3.495924 44 H 6.467464 4.458351 4.880811 7.254572 7.021086 45 H 6.338486 6.921579 8.607565 6.861628 4.845864 46 H 4.583624 5.064809 6.148619 4.728506 3.726971 47 H 8.289285 8.743617 10.415965 8.629996 6.866003 48 H 7.054989 7.381958 8.513978 7.065244 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796947 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513230 4.145796 6.840040 4.232416 4.778886 22 C 6.655883 7.280909 1.367531 8.011363 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900964 7.770102 1.475710 9.254450 9.142931 25 C 4.685396 4.171397 7.312136 5.296744 4.834331 26 C 9.124471 9.134621 2.509990 10.489724 10.501860 27 C 8.074416 7.529739 2.484106 9.380817 8.907817 28 C 10.313890 10.123485 3.780464 11.671818 11.503571 29 C 9.393281 8.695336 3.763727 10.681451 10.061746 30 C 10.435631 9.928698 4.269674 11.760289 11.305885 31 C 11.783406 11.148098 5.704807 13.093040 12.514812 32 H 2.751406 3.851868 4.310040 3.981764 4.822133 33 H 4.138312 4.472210 3.620807 5.461272 5.724144 34 H 2.923602 4.159666 4.700331 4.202385 5.157163 35 H 4.563387 3.834229 4.110419 5.585218 4.990106 36 H 3.374208 3.007345 5.356601 4.161289 3.855839 37 H 4.556242 4.632462 4.321515 5.524831 5.586083 38 H 3.997423 2.871701 4.913507 5.045310 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414560 4.632636 7.091800 4.060820 5.146068 43 H 7.573217 8.317967 2.212405 8.918446 9.575400 44 H 5.569858 4.710404 8.037832 6.064804 5.264539 45 H 9.262241 9.535610 2.740302 10.628131 10.875714 46 H 7.297638 6.559060 2.673466 8.561859 7.928766 47 H 11.253148 11.158432 4.654719 12.618738 12.536238 48 H 9.718702 8.766115 4.630887 10.953012 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793274 8.844620 0.000000 24 C 7.844313 2.537825 9.783698 0.000000 25 C 2.091393 7.716380 5.337611 8.016577 0.000000 26 C 8.970013 3.031377 11.090907 1.400558 9.219880 27 C 7.913515 3.763517 9.722091 1.400302 7.724009 28 C 10.000726 4.411472 12.189548 2.421720 10.039189 29 C 9.061521 4.946478 10.952493 2.422072 8.679547 30 C 10.042873 5.207788 12.128156 2.794147 9.795112 31 C 11.275007 6.618961 13.399873 4.229302 10.875879 32 H 4.832792 4.220995 4.847036 5.694017 5.970494 33 H 3.238777 3.841949 6.110399 4.619029 3.884618 34 H 2.644441 4.520556 5.145935 5.959129 4.136297 35 H 6.343655 4.880918 5.734593 4.919091 6.513714 36 H 6.019734 5.791725 4.337013 6.413595 6.495820 37 H 6.910558 4.656839 5.955432 5.393355 7.551927 38 H 3.704338 5.656419 5.086935 5.589527 3.183998 39 H 4.594710 7.261945 3.369083 7.390192 4.181230 40 H 4.723385 8.516579 2.161418 9.974078 6.027766 41 H 5.582918 9.420940 2.144300 9.812205 5.307573 42 H 1.080323 6.936732 4.875451 8.215143 3.150750 43 H 7.627745 1.079889 9.814907 2.942625 8.521000 44 H 3.135670 8.553265 5.900990 8.606405 1.080418 45 H 9.185463 2.744341 11.344479 2.162237 9.660095 46 H 7.223739 4.025716 8.807944 2.146646 6.915040 47 H 10.900801 5.074521 13.184995 3.404343 11.001699 48 H 9.328996 5.884778 11.093803 3.405026 8.709143 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149689 8.073708 7.528159 8.391180 33 H 5.758956 4.830506 6.833900 6.069245 6.967601 34 H 7.025212 6.364665 8.232657 7.674860 8.519494 35 H 6.212856 4.763066 7.164328 5.943659 7.049491 36 H 7.669951 6.423706 8.739161 7.662445 8.737023 37 H 6.492279 5.654854 7.606787 6.901470 7.786379 38 H 6.948996 5.179113 7.790942 6.255666 7.490801 39 H 8.783236 6.971788 9.664340 8.044711 9.337181 40 H 11.151327 10.208021 12.382155 11.535918 12.559335 41 H 11.193956 9.449614 12.122890 10.524906 11.819766 42 H 9.272504 8.450304 10.385368 9.655891 10.560178 43 H 2.929251 4.299336 4.257651 5.299998 5.282691 44 H 9.813488 8.163281 10.525530 8.999744 10.154584 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282072 3.310855 0.000000 34 H 9.883852 2.593218 1.778188 0.000000 35 H 8.298828 3.058448 4.284853 4.731616 0.000000 36 H 10.024752 2.492396 4.744209 4.530218 1.775857 37 H 9.105255 2.474202 4.898340 4.856635 1.774408 38 H 8.657921 4.034870 2.573319 3.479222 3.482202 39 H 10.487601 4.308079 4.508497 4.616914 3.521165 40 H 13.918805 4.511531 6.141417 4.677858 6.460462 41 H 12.965123 5.798283 6.571212 6.156885 5.546328 42 H 11.840529 4.756649 3.631758 2.540476 6.742610 43 H 6.622567 5.156266 4.672193 5.294765 5.939024 44 H 11.140206 6.907513 4.774928 5.187968 7.120483 45 H 4.583584 6.827937 6.013160 7.077841 6.645023 46 H 4.597191 5.590499 4.285739 5.829787 3.961725 47 H 2.675920 8.947400 7.748266 9.090542 8.164331 48 H 2.675821 8.060434 6.520169 8.177966 6.189029 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154559 4.693014 2.392688 0.000000 40 H 4.968637 6.177922 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732907 2.493789 4.298143 42 H 6.245743 7.042992 4.521808 5.253122 4.320204 43 H 6.830258 5.623414 6.644899 8.319738 9.356413 44 H 7.183594 8.308030 3.707795 4.555663 6.826782 45 H 7.949677 6.654844 7.500689 9.294886 11.201956 46 H 5.632546 5.100744 4.220702 5.945025 9.441377 47 H 9.706960 8.492622 8.837130 10.725136 13.291805 48 H 7.933029 7.349291 6.311251 8.010018 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464137 7.607840 0.000000 44 H 5.538039 4.166697 9.360871 0.000000 45 H 11.637432 9.366079 2.295002 10.335445 0.000000 46 H 8.426564 7.829784 4.766130 7.324192 4.295011 47 H 13.175869 11.238835 4.714295 11.498319 2.454709 48 H 10.460495 10.016906 6.315933 8.906148 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554727719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133582778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1608 722. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000545 -0.000003582 -0.000002351 2 9 0.000000400 -0.000002313 -0.000000405 3 9 -0.000000345 0.000002041 0.000000495 4 8 -0.000000270 0.000001708 0.000000625 5 7 0.000000361 -0.000000889 0.000003078 6 7 0.000000132 -0.000000460 -0.000001623 7 7 -0.000000082 0.000000634 0.000004424 8 7 0.000000195 -0.000000602 0.000005719 9 7 -0.000000390 0.000001916 -0.000000606 10 6 -0.000000032 0.000000224 0.000000246 11 6 0.000000078 -0.000000426 -0.000001787 12 6 0.000000232 -0.000001264 0.000001541 13 6 -0.000000066 0.000000686 0.000000289 14 6 -0.000000278 0.000001166 -0.000003128 15 6 0.000000089 -0.000001212 -0.000001865 16 6 0.000000082 -0.000000595 0.000000085 17 6 -0.000000495 0.000002475 0.000000525 18 6 0.000000357 -0.000001537 -0.000001823 19 6 -0.000000021 -0.000000172 -0.000000034 20 6 -0.000000561 0.000002916 0.000000739 21 6 0.000000437 -0.000001799 0.000004336 22 6 0.000000552 -0.000003228 -0.000002317 23 6 -0.000000197 0.000001618 0.000000434 24 6 0.000000044 -0.000000822 -0.000001590 25 6 0.000000104 0.000000426 0.000005635 26 6 0.000000179 -0.000001736 -0.000002126 27 6 -0.000000175 0.000000822 -0.000000761 28 6 0.000000150 -0.000001093 -0.000001725 29 6 -0.000000401 0.000001573 -0.000000670 30 6 -0.000000198 0.000000584 -0.000001045 31 6 -0.000000092 0.000001439 -0.000000900 32 1 0.000000198 -0.000001430 -0.000002194 33 1 0.000000290 -0.000001526 0.000001645 34 1 0.000000482 -0.000002633 0.000001117 35 1 -0.000000444 0.000002215 -0.000002779 36 1 -0.000000396 0.000001771 -0.000003102 37 1 -0.000000223 0.000000713 -0.000004516 38 1 -0.000000285 0.000001864 0.000001951 39 1 -0.000000582 0.000003466 0.000000818 40 1 0.000000223 -0.000001193 -0.000000169 41 1 -0.000000728 0.000004306 0.000001003 42 1 0.000000545 -0.000002931 0.000003911 43 1 0.000000737 -0.000004441 -0.000002370 44 1 -0.000000169 0.000001678 0.000006704 45 1 0.000000506 -0.000003096 -0.000002662 46 1 -0.000000281 0.000001644 -0.000000504 47 1 0.000000296 -0.000001835 -0.000002211 48 1 -0.000000500 0.000002928 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000070 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= 2.27D-11 DEPred=-8.96D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00100 0.00316 0.00332 0.00574 0.00647 Eigenvalues --- 0.00850 0.00923 0.01261 0.01473 0.01501 Eigenvalues --- 0.01710 0.01824 0.01915 0.02090 0.02104 Eigenvalues --- 0.02151 0.02162 0.02171 0.02194 0.02197 Eigenvalues --- 0.02207 0.02213 0.02215 0.02243 0.02257 Eigenvalues --- 0.02265 0.02280 0.02289 0.02315 0.02471 Eigenvalues --- 0.02506 0.02512 0.02736 0.02983 0.03896 Eigenvalues --- 0.04931 0.05172 0.05299 0.05582 0.05611 Eigenvalues --- 0.05689 0.05999 0.06378 0.06527 0.07057 Eigenvalues --- 0.07681 0.08317 0.08643 0.09337 0.12433 Eigenvalues --- 0.14592 0.15309 0.15701 0.15945 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16024 Eigenvalues --- 0.16049 0.16073 0.16193 0.16423 0.17127 Eigenvalues --- 0.17477 0.19529 0.20120 0.21958 0.22243 Eigenvalues --- 0.22750 0.22923 0.23323 0.23860 0.24067 Eigenvalues --- 0.24164 0.24715 0.24863 0.25003 0.25121 Eigenvalues --- 0.25226 0.25663 0.25853 0.26503 0.27234 Eigenvalues --- 0.28194 0.28916 0.29482 0.30652 0.31874 Eigenvalues --- 0.32484 0.32991 0.33433 0.34513 0.34519 Eigenvalues --- 0.34569 0.34652 0.34816 0.34928 0.35108 Eigenvalues --- 0.35481 0.35488 0.35547 0.35577 0.35647 Eigenvalues --- 0.35731 0.35756 0.36000 0.36079 0.36180 Eigenvalues --- 0.36368 0.40419 0.41773 0.42119 0.42681 Eigenvalues --- 0.43484 0.43655 0.44345 0.45852 0.46305 Eigenvalues --- 0.46634 0.46968 0.47520 0.47654 0.47903 Eigenvalues --- 0.48227 0.48939 0.49649 0.50065 0.51881 Eigenvalues --- 0.52664 0.53638 0.54887 0.56380 0.61103 Eigenvalues --- 0.64966 0.66448 1.29027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.45949960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41250 0.58750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000008 0.000004 NO Predicted change in Energy=-1.121057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700270 2.596327 2 9 0 -3.549664 -1.002009 1.765910 3 9 0 -6.991686 -0.957355 -1.399744 4 8 0 -0.814810 0.237197 -1.265029 5 7 0 -2.120119 2.019275 0.700939 6 7 0 1.556026 -1.052316 0.249753 7 7 0 -1.849536 2.725942 -0.421257 8 7 0 -3.659738 3.572194 0.623213 9 7 0 8.633993 0.988739 -1.670977 10 6 0 -1.514324 -0.222072 -0.134158 11 6 0 -0.878577 -1.580384 0.289265 12 6 0 -1.368066 0.817731 1.004627 13 6 0 -2.998791 -0.433051 -0.467718 14 6 0 -0.819053 -2.561664 -0.885897 15 6 0 0.489752 -1.407738 0.898003 16 6 0 -3.943013 -0.807276 0.486952 17 6 0 -3.470914 -0.246519 -1.766915 18 6 0 2.659374 -0.983853 1.074636 19 6 0 -5.286035 -0.989788 0.207509 20 6 0 -4.810006 -0.418955 -2.100425 21 6 0 -3.204873 2.529811 1.300465 22 6 0 2.418029 -1.299650 2.383133 23 6 0 -5.695230 -0.787692 -1.101153 24 6 0 3.954498 -0.573914 0.498160 25 6 0 -2.799923 3.644698 -0.422024 26 6 0 5.152633 -0.726670 1.207175 27 6 0 3.991160 -0.017153 -0.786176 28 6 0 6.358191 -0.324384 0.655401 29 6 0 5.191294 0.386635 -1.349573 30 6 0 6.380419 0.235356 -0.627561 31 6 0 7.626708 0.651716 -1.204691 32 1 0 -1.529840 -1.997154 1.062292 33 1 0 -0.314044 1.082038 1.108806 34 1 0 -1.736541 0.429509 1.952998 35 1 0 -0.160762 -2.178909 -1.666570 36 1 0 -1.815329 -2.714727 -1.307438 37 1 0 -0.436292 -3.526739 -0.545874 38 1 0 -1.013353 1.183863 -1.365576 39 1 0 -2.758261 0.035226 -2.532145 40 1 0 -5.982870 -1.277186 0.984365 41 1 0 -5.163844 -0.271714 -3.113470 42 1 0 -3.614397 2.120740 2.212632 43 1 0 3.102979 -1.306422 3.217974 44 1 0 -2.867348 4.390615 -1.200717 45 1 0 5.153019 -1.174047 2.194822 46 1 0 3.064985 0.097245 -1.336615 47 1 0 7.281089 -0.447464 1.210449 48 1 0 5.211048 0.819362 -2.343330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599496 4.266339 6.292765 0.000000 5 N 5.073814 3.507979 6.083203 2.957138 0.000000 6 N 2.560102 5.326287 8.705931 3.094878 4.811682 7 N 5.960358 4.644540 6.400455 2.824263 1.353484 8 N 7.159494 4.716058 5.975873 4.772974 2.188156 9 N 9.347890 12.814709 15.748736 9.487333 11.060692 10 C 3.850941 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372677 2.392382 3.829941 12 C 3.663062 2.941152 6.368440 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920818 4.113496 6.398378 2.824425 5.019544 15 C 1.744963 4.151478 7.839286 3.014365 4.312155 16 C 5.234455 1.352176 3.588391 3.734436 3.370182 17 C 6.251619 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247427 9.963243 4.362906 5.657029 19 C 6.542923 2.333184 2.343834 4.864742 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943229 3.579004 5.813037 4.189301 1.340436 22 C 1.715500 6.006906 10.147416 5.110992 5.868546 23 C 7.498079 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622527 11.116115 5.149082 6.608080 25 C 7.097755 5.190477 6.301247 4.032666 2.089301 26 C 4.705409 8.724562 12.423112 6.530789 7.790341 27 C 4.969011 8.021665 11.040079 4.836460 6.611072 28 C 6.079410 9.992898 13.521963 7.446837 8.796394 29 C 6.287240 9.382905 12.256990 6.008558 7.767037 30 C 6.759310 10.289136 13.447379 7.223413 8.786718 31 C 8.190314 11.682062 14.707977 8.451905 10.025083 32 H 2.775151 2.359043 6.080671 3.304544 4.075623 33 H 3.333972 3.904392 7.419087 2.568972 2.075253 34 H 3.346752 2.317684 6.385986 3.352949 2.059646 35 H 4.388156 4.965046 6.944416 2.535070 5.202781 36 H 4.787441 3.922600 5.467317 3.117160 5.151432 37 H 3.827435 4.627278 7.092532 3.850672 5.928582 38 H 5.212736 4.584443 6.350310 0.972474 2.488640 39 H 6.458868 4.491710 4.493266 2.328814 3.846623 40 H 6.949306 2.570413 2.608444 5.836263 5.086042 41 H 8.353302 5.191075 2.597685 4.752875 5.390975 42 H 5.823622 3.155203 5.824947 4.845570 2.127998 43 H 2.452357 6.816071 11.106188 6.150541 6.684046 44 H 8.043664 6.192481 6.756520 4.633350 3.130160 45 H 4.439002 8.714944 12.667348 7.041105 8.082544 46 H 4.898496 7.388342 10.112012 3.882978 5.893312 47 H 6.779918 10.859156 14.518443 8.493547 9.732785 48 H 7.108317 9.846488 12.367449 6.149196 8.028286 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980670 2.254749 0.000000 9 N 7.612669 10.699722 12.770018 0.000000 10 C 3.203708 2.980869 4.424123 10.335193 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552073 2.430273 3.603374 10.355157 1.549004 13 C 4.652376 3.361872 4.203447 11.780958 1.536038 14 C 3.034606 5.407084 6.926119 10.128266 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509604 4.206081 4.390737 12.886559 2.574251 17 C 5.475982 3.643512 4.508984 12.168148 2.548477 18 C 1.379310 6.027482 7.803366 6.864807 4.411491 19 C 6.842477 5.100149 4.861001 14.184867 3.864185 20 C 6.815485 4.634044 4.966950 13.524316 3.842719 21 C 6.049941 2.199939 1.323682 12.302972 3.533972 22 C 2.314203 6.502469 7.985702 7.765999 4.791798 23 C 7.380764 5.253308 5.111289 14.450156 4.328392 24 C 2.458302 6.739525 8.670781 5.389314 5.516488 25 C 6.441080 1.321873 1.355381 11.804593 4.085039 26 C 3.736079 7.975129 9.822378 4.831795 6.819246 27 C 2.841582 6.463085 8.567732 4.832245 5.547745 28 C 4.873934 8.822158 10.749105 3.509358 7.912672 29 C 4.224168 7.477126 9.611474 3.509702 6.842008 30 C 5.069768 8.601031 10.653810 2.595168 7.923361 31 C 6.470883 9.732183 11.800606 1.160012 9.244892 32 H 3.327988 4.960923 5.978870 10.940284 2.140712 33 H 2.964895 2.720524 4.198850 9.370339 2.164795 34 H 3.992223 3.305066 3.917076 10.999722 2.197762 35 H 2.808712 5.334822 7.110635 9.347819 2.830129 36 H 4.068720 5.512474 6.830420 11.092165 2.771375 37 H 3.274923 6.411615 7.883668 10.194384 3.500355 38 H 3.769814 1.992222 4.082005 9.654151 1.934946 39 H 5.247359 3.538585 4.824841 11.464477 2.713655 40 H 7.577939 5.923280 5.389235 15.027905 4.725702 41 H 7.554949 5.217144 5.567833 13.930177 4.711450 42 H 6.376084 3.227751 2.152911 12.899104 3.925111 43 H 3.356780 7.350603 8.733156 7.730570 5.807934 44 H 7.162095 2.101104 2.150446 12.003114 4.923932 45 H 4.091023 8.431462 10.132198 5.633757 7.126280 46 H 2.472855 5.648047 7.819085 5.649815 4.745307 47 H 5.836534 9.803126 11.670655 3.492225 8.900453 48 H 4.856588 7.561829 9.750349 3.492463 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836890 4.492096 17 C 3.567531 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412582 5.890421 4.293324 2.217687 19 C 4.447603 4.387824 2.448954 4.860068 5.831911 20 C 4.745068 4.797675 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456514 6.032863 5.414474 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193304 6.529555 24 C 4.941178 5.524752 7.021466 5.352902 3.586029 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160104 6.704157 8.326895 6.588565 4.722488 27 C 5.226337 5.711857 7.009550 5.442667 4.126747 28 C 7.354074 7.818020 9.424771 7.674233 5.972528 29 C 6.587737 6.982356 8.278106 6.710568 5.511430 30 C 7.538601 7.939913 9.404354 7.728030 6.302940 31 C 8.919308 9.263618 10.706123 9.042031 7.720027 32 H 1.093349 2.820119 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863066 4.224716 3.073251 35 H 2.167668 4.191984 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781113 3.754931 39 H 3.755498 3.879911 2.130493 3.635175 4.939398 40 H 5.160320 5.068086 3.424301 5.640281 6.474515 41 H 5.626254 5.705571 3.422498 5.392881 7.024643 42 H 4.988223 2.864107 3.753011 6.272140 5.569780 43 H 4.950271 5.422285 7.181831 5.813753 3.495924 44 H 6.467463 4.458350 4.880811 7.254572 7.021086 45 H 6.338486 6.921582 8.607566 6.861629 4.845865 46 H 4.583623 5.064825 6.148623 4.728498 3.726971 47 H 8.289285 8.743624 10.415967 8.629995 6.866003 48 H 7.054989 7.381975 8.513983 7.065236 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145793 6.840046 4.232418 4.778883 22 C 6.655885 7.280909 1.367531 8.011364 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900967 7.770103 1.475710 9.254452 9.142931 25 C 4.685399 4.171394 7.312140 5.296747 4.834329 26 C 9.124473 9.134621 2.509990 10.489726 10.501861 27 C 8.074420 7.529741 2.484106 9.380820 8.907818 28 C 10.313893 10.123486 3.780464 11.671820 11.503571 29 C 9.393285 8.695337 3.763727 10.681454 10.061747 30 C 10.435635 9.928700 4.269674 11.760292 11.305886 31 C 11.783411 11.148100 5.704807 13.093043 12.514813 32 H 2.751406 3.851870 4.310040 3.981764 4.822135 33 H 4.138313 4.472210 3.620813 5.461273 5.724144 34 H 2.923602 4.159665 4.700338 4.202385 5.157162 35 H 4.563383 3.834228 4.110418 5.585214 4.990104 36 H 3.374203 3.007346 5.356600 4.161284 3.855839 37 H 4.556238 4.632463 4.321512 5.524827 5.586084 38 H 3.997424 2.871701 4.913507 5.045311 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414562 4.632633 7.091808 4.060821 5.146065 43 H 7.573219 8.317967 2.212405 8.918448 9.575401 44 H 5.569861 4.710401 8.037835 6.064807 5.264537 45 H 9.262243 9.535611 2.740302 10.628133 10.875715 46 H 7.297643 6.559062 2.673466 8.561863 7.928767 47 H 11.253150 11.158433 4.654719 12.618740 12.536238 48 H 9.718708 8.766117 4.630887 10.953016 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793274 8.844621 0.000000 24 C 7.844323 2.537825 9.783699 0.000000 25 C 2.091393 7.716379 5.337612 8.016585 0.000000 26 C 8.970021 3.031377 11.090908 1.400558 9.219885 27 C 7.913532 3.763517 9.722093 1.400302 7.724025 28 C 10.000737 4.411472 12.189549 2.421720 10.039198 29 C 9.061541 4.946479 10.952495 2.422072 8.679566 30 C 10.042889 5.207788 12.128157 2.794147 9.795128 31 C 11.275026 6.618962 13.399875 4.229302 10.875897 32 H 4.832791 4.220995 4.847037 5.694016 5.970494 33 H 3.238777 3.841949 6.110399 4.619039 3.884618 34 H 2.644442 4.520559 5.145934 5.959139 4.136297 35 H 6.343655 4.880918 5.734590 4.919089 6.513713 36 H 6.019732 5.791725 4.337009 6.413592 6.495819 37 H 6.910558 4.656840 5.955430 5.393350 7.551927 38 H 3.704337 5.656416 5.086936 5.589530 3.183996 39 H 4.594705 7.261945 3.369083 7.390193 4.181224 40 H 4.723389 8.516581 2.161418 9.974080 6.027771 41 H 5.582914 9.420940 2.144300 9.812205 5.307569 42 H 1.080323 6.936736 4.875450 8.215154 3.150750 43 H 7.627747 1.079889 9.814908 2.942625 8.520999 44 H 3.135670 8.553263 5.900991 8.606412 1.080418 45 H 9.185467 2.744341 11.344480 2.162237 9.660096 46 H 7.223758 4.025717 8.807946 2.146646 6.915059 47 H 10.900811 5.074521 13.184996 3.404343 11.001707 48 H 9.329020 5.884779 11.093805 3.405026 8.709167 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149689 8.073708 7.528159 8.391180 33 H 5.758963 4.830523 6.833909 6.069263 6.967616 34 H 7.025220 6.364679 8.232667 7.674875 8.519508 35 H 6.212855 4.763059 7.164325 5.943652 7.049486 36 H 7.669950 6.423700 8.739159 7.662439 8.737019 37 H 6.492276 5.654845 7.606783 6.901460 7.786371 38 H 6.948998 5.179121 7.790945 6.255675 7.490807 39 H 8.783237 6.971789 9.664340 8.044712 9.337182 40 H 11.151329 10.208025 12.382158 11.535922 12.559339 41 H 11.193956 9.449614 12.122890 10.524905 11.819766 42 H 9.272513 8.450321 10.385380 9.655911 10.560195 43 H 2.929251 4.299337 4.257651 5.299999 5.282692 44 H 9.813493 8.163296 10.525539 8.999762 10.154599 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282088 3.310853 0.000000 34 H 9.883866 2.593216 1.778188 0.000000 35 H 8.298822 3.058448 4.284855 4.731617 0.000000 36 H 10.024747 2.492396 4.744209 4.530217 1.775857 37 H 9.105245 2.474202 4.898340 4.856635 1.774408 38 H 8.657929 4.034869 2.573319 3.479222 3.482204 39 H 10.487601 4.308082 4.508497 4.616913 3.521167 40 H 13.918809 4.511530 6.141418 4.677859 6.460458 41 H 12.965122 5.798286 6.571212 6.156884 5.546327 42 H 11.840548 4.756649 3.631758 2.540476 6.742610 43 H 6.622568 5.156266 4.672192 5.294768 5.939024 44 H 11.140224 6.907513 4.774928 5.187968 7.120483 45 H 4.583584 6.827937 6.013162 7.077845 6.645025 46 H 4.597191 5.590499 4.285759 5.829803 3.961715 47 H 2.675920 8.947399 7.748274 9.090550 8.164330 48 H 2.675821 8.060434 6.520190 8.177983 6.189020 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816086 0.000000 39 H 3.154564 4.693017 2.392687 0.000000 40 H 4.968630 6.177916 6.022880 4.948371 0.000000 41 H 4.521352 6.287884 4.732907 2.493788 4.298143 42 H 6.245741 7.042991 4.521807 5.253117 4.320208 43 H 6.830258 5.623415 6.644896 8.319737 9.356415 44 H 7.183594 8.308029 3.707794 4.555657 6.826787 45 H 7.949678 6.654845 7.500688 9.294886 11.201958 46 H 5.632539 5.100732 4.220713 5.945026 9.441381 47 H 9.706959 8.492619 8.837132 10.725136 13.291808 48 H 7.933021 7.349278 6.311262 8.010019 11.864774 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464137 7.607844 0.000000 44 H 5.538035 4.166697 9.360869 0.000000 45 H 11.637432 9.366083 2.295000 10.335445 0.000000 46 H 8.426563 7.829804 4.766131 7.324211 4.295011 47 H 13.175869 11.238846 4.714295 11.498326 2.454709 48 H 10.460495 10.016929 6.315934 8.906172 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551799971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130655086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000602 -0.000003592 -0.000002352 2 9 0.000000408 -0.000002285 -0.000000355 3 9 -0.000000369 0.000002067 0.000000504 4 8 -0.000000308 0.000001714 0.000000656 5 7 0.000000100 -0.000000914 0.000003302 6 7 -0.000000041 -0.000000468 -0.000001661 7 7 0.000000038 0.000000574 0.000004185 8 7 0.000000377 -0.000000788 0.000005887 9 7 -0.000000357 0.000002005 -0.000000604 10 6 -0.000000039 0.000000175 0.000000179 11 6 0.000000031 -0.000000384 -0.000001792 12 6 0.000000280 -0.000001365 0.000001499 13 6 -0.000000145 0.000000692 0.000000263 14 6 -0.000000280 0.000001199 -0.000003142 15 6 0.000000218 -0.000001189 -0.000001927 16 6 0.000000152 -0.000000543 -0.000000064 17 6 -0.000000401 0.000002423 0.000000628 18 6 0.000000214 -0.000001570 -0.000001816 19 6 -0.000000009 -0.000000127 0.000000036 20 6 -0.000000470 0.000002913 0.000000694 21 6 0.000000393 -0.000001668 0.000004359 22 6 0.000000538 -0.000003303 -0.000002154 23 6 -0.000000287 0.000001606 0.000000452 24 6 0.000000136 -0.000000853 -0.000001607 25 6 -0.000000032 0.000000565 0.000005611 26 6 0.000000324 -0.000001848 -0.000002108 27 6 -0.000000167 0.000000966 -0.000000888 28 6 0.000000140 -0.000001086 -0.000001954 29 6 -0.000000202 0.000001656 -0.000000516 30 6 -0.000000074 0.000000666 -0.000001115 31 6 -0.000000406 0.000001280 -0.000000762 32 1 0.000000212 -0.000001447 -0.000002185 33 1 0.000000318 -0.000001500 0.000001656 34 1 0.000000472 -0.000002599 0.000001100 35 1 -0.000000462 0.000002200 -0.000002755 36 1 -0.000000377 0.000001772 -0.000003092 37 1 -0.000000219 0.000000710 -0.000004519 38 1 -0.000000269 0.000001833 0.000001945 39 1 -0.000000600 0.000003415 0.000000826 40 1 0.000000208 -0.000001162 -0.000000160 41 1 -0.000000744 0.000004290 0.000000981 42 1 0.000000607 -0.000002875 0.000003807 43 1 0.000000743 -0.000004435 -0.000002374 44 1 -0.000000154 0.000001661 0.000006698 45 1 0.000000495 -0.000003173 -0.000002680 46 1 -0.000000328 0.000001691 -0.000000476 47 1 0.000000274 -0.000001893 -0.000002221 48 1 -0.000000541 0.000002995 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000065 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= 2.27D-12 DEPred=-1.12D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00124 0.00298 0.00370 0.00452 0.00632 Eigenvalues --- 0.00821 0.00951 0.01091 0.01398 0.01502 Eigenvalues --- 0.01701 0.01859 0.01913 0.02087 0.02102 Eigenvalues --- 0.02135 0.02156 0.02163 0.02196 0.02204 Eigenvalues --- 0.02210 0.02216 0.02218 0.02242 0.02252 Eigenvalues --- 0.02262 0.02276 0.02288 0.02322 0.02460 Eigenvalues --- 0.02510 0.02548 0.02725 0.03023 0.03878 Eigenvalues --- 0.04916 0.05079 0.05267 0.05507 0.05610 Eigenvalues --- 0.05691 0.06057 0.06405 0.06529 0.06967 Eigenvalues --- 0.07689 0.08421 0.08454 0.09345 0.12362 Eigenvalues --- 0.14597 0.14917 0.15502 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16026 0.16064 0.16153 0.16355 0.17139 Eigenvalues --- 0.17466 0.19332 0.20179 0.21938 0.22269 Eigenvalues --- 0.22769 0.22949 0.23268 0.23823 0.24040 Eigenvalues --- 0.24198 0.24749 0.24768 0.24921 0.25032 Eigenvalues --- 0.25246 0.25699 0.25909 0.26467 0.27014 Eigenvalues --- 0.28202 0.28746 0.29496 0.30824 0.31898 Eigenvalues --- 0.32436 0.32844 0.33055 0.34515 0.34528 Eigenvalues --- 0.34560 0.34659 0.34748 0.34888 0.35057 Eigenvalues --- 0.35452 0.35489 0.35527 0.35572 0.35652 Eigenvalues --- 0.35735 0.35750 0.35989 0.36071 0.36228 Eigenvalues --- 0.36253 0.40152 0.41750 0.41998 0.42659 Eigenvalues --- 0.43159 0.43609 0.44096 0.45716 0.46151 Eigenvalues --- 0.46503 0.46896 0.47566 0.47646 0.47826 Eigenvalues --- 0.48197 0.48852 0.49744 0.50312 0.51992 Eigenvalues --- 0.52640 0.53637 0.54835 0.56352 0.60927 Eigenvalues --- 0.64810 0.65331 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.29637539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54583 0.45417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 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0.00000 0.00000 0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D85 0.00298 -0.00000 -0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D89 -2.92624 0.00000 0.00000 -0.00000 -0.00000 -2.92624 D90 0.21697 0.00000 0.00000 -0.00000 -0.00000 0.21697 D91 0.22998 0.00000 0.00000 -0.00000 0.00000 0.22998 D92 -2.91000 0.00000 0.00000 -0.00000 0.00000 -2.91000 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02392 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 -0.00000 0.00000 0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.023540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700283 2.596322 2 9 0 -3.549661 -1.001995 1.765915 3 9 0 -6.991691 -0.957345 -1.399731 4 8 0 -0.814812 0.237188 -1.265037 5 7 0 -2.120110 2.019273 0.700933 6 7 0 1.556024 -1.052323 0.249750 7 7 0 -1.849534 2.725935 -0.421268 8 7 0 -3.659722 3.572198 0.623216 9 7 0 8.633987 0.988764 -1.670963 10 6 0 -1.514323 -0.222077 -0.134163 11 6 0 -0.878579 -1.580390 0.289260 12 6 0 -1.368058 0.817728 1.004619 13 6 0 -2.998791 -0.433052 -0.467718 14 6 0 -0.819056 -2.561670 -0.885903 15 6 0 0.489751 -1.407746 0.897998 16 6 0 -3.943013 -0.807267 0.486956 17 6 0 -3.470917 -0.246526 -1.766915 18 6 0 2.659372 -0.983860 1.074634 19 6 0 -5.286036 -0.989776 0.207518 20 6 0 -4.810011 -0.418958 -2.100421 21 6 0 -3.204856 2.529815 1.300467 22 6 0 2.418026 -1.299660 2.383131 23 6 0 -5.695233 -0.787686 -1.101145 24 6 0 3.954496 -0.573916 0.498161 25 6 0 -2.799917 3.644694 -0.422029 26 6 0 5.152630 -0.726669 1.207177 27 6 0 3.991157 -0.017151 -0.786173 28 6 0 6.358187 -0.324377 0.655406 29 6 0 5.191290 0.386643 -1.349567 30 6 0 6.380415 0.235367 -0.627554 31 6 0 7.626703 0.651734 -1.204681 32 1 0 -1.529843 -1.997159 1.062287 33 1 0 -0.314034 1.082033 1.108793 34 1 0 -1.736529 0.429508 1.952993 35 1 0 -0.160763 -2.178916 -1.666575 36 1 0 -1.815332 -2.714730 -1.307444 37 1 0 -0.436298 -3.526746 -0.545879 38 1 0 -1.013355 1.183854 -1.365587 39 1 0 -2.758265 0.035212 -2.532149 40 1 0 -5.982870 -1.277165 0.984378 41 1 0 -5.163851 -0.271722 -3.113466 42 1 0 -3.614374 2.120749 2.212639 43 1 0 3.102975 -1.306432 3.217972 44 1 0 -2.867347 4.390609 -1.200725 45 1 0 5.153015 -1.174049 2.194823 46 1 0 3.064982 0.097245 -1.336614 47 1 0 7.281085 -0.447455 1.210455 48 1 0 5.211044 0.819373 -2.343323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599500 4.266339 6.292765 0.000000 5 N 5.073816 3.507971 6.083202 2.957138 0.000000 6 N 2.560102 5.326285 8.705931 3.094880 4.811676 7 N 5.960363 4.644530 6.400447 2.824262 1.353483 8 N 7.159493 4.716049 5.975875 4.772977 2.188156 9 N 9.347890 12.814700 15.748737 9.487330 11.060671 10 C 3.850943 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106402 6.372677 2.392382 3.829940 12 C 3.663064 2.941148 6.368440 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920817 4.113505 6.398383 2.824423 5.019544 15 C 1.744963 4.151477 7.839285 3.014368 4.312153 16 C 5.234452 1.352176 3.588390 3.734436 3.370177 17 C 6.251617 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247423 9.963242 4.362908 5.657022 19 C 6.542919 2.333184 2.343834 4.864741 4.395557 20 C 7.400457 4.108158 2.353839 4.134006 4.585643 21 C 5.943226 3.578997 5.813043 4.189304 1.340436 22 C 1.715500 6.006901 10.147413 5.110995 5.868541 23 C 7.498076 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622521 11.116115 5.149082 6.608069 25 C 7.097758 5.190466 6.301240 4.032667 2.089301 26 C 4.705409 8.724555 12.423112 6.530790 7.790329 27 C 4.969011 8.021659 11.040080 4.836459 6.611058 28 C 6.079410 9.992891 13.521963 7.446836 8.796379 29 C 6.287240 9.382898 12.256992 6.008555 7.767020 30 C 6.759310 10.289128 13.447380 7.223411 8.786701 31 C 8.190314 11.682054 14.707979 8.451903 10.025063 32 H 2.775151 2.359049 6.080669 3.304544 4.075624 33 H 3.333978 3.904390 7.419087 2.568971 2.075253 34 H 3.346749 2.317681 6.385988 3.352949 2.059646 35 H 4.388155 4.965054 6.944424 2.535068 5.202780 36 H 4.787441 3.922613 5.467323 3.117156 5.151432 37 H 3.827433 4.627288 7.092536 3.850670 5.928582 38 H 5.212742 4.584440 6.350307 0.972474 2.488641 39 H 6.458868 4.491710 4.493266 2.328815 3.846630 40 H 6.949302 2.570413 2.608443 5.836263 5.086036 41 H 8.353299 5.191075 2.597685 4.752875 5.390979 42 H 5.823616 3.155199 5.824959 4.845573 2.127998 43 H 2.452357 6.816064 11.106184 6.150544 6.684041 44 H 8.043668 6.192470 6.756510 4.633351 3.130160 45 H 4.439002 8.714938 12.667346 7.041106 8.082534 46 H 4.898496 7.388337 10.112014 3.882976 5.893298 47 H 6.779918 10.859149 14.518443 8.493546 9.732770 48 H 7.108317 9.846481 12.367451 6.149193 8.028267 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980665 2.254749 0.000000 9 N 7.612669 10.699706 12.769991 0.000000 10 C 3.203706 2.980867 4.424125 10.335187 0.000000 11 C 2.491527 4.471245 5.864763 10.046488 1.558355 12 C 3.552066 2.430273 3.603374 10.355139 1.549004 13 C 4.652376 3.361867 4.203450 11.780954 1.536038 14 C 3.034607 5.407082 6.926122 10.128273 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509603 4.206072 4.390733 12.886554 2.574251 17 C 5.475982 3.643511 4.508994 12.168148 2.548477 18 C 1.379310 6.027481 7.803358 6.864807 4.411489 19 C 6.842477 5.100140 4.860998 14.184864 3.864185 20 C 6.815486 4.634040 4.966959 13.524318 3.842719 21 C 6.049934 2.199939 1.323682 12.302945 3.533975 22 C 2.314203 6.502471 7.985695 7.765998 4.791798 23 C 7.380765 5.253301 5.111293 14.450157 4.328392 24 C 2.458302 6.739519 8.670768 5.389314 5.516485 25 C 6.441078 1.321873 1.355381 11.804574 4.085038 26 C 3.736079 7.975124 9.822363 4.831795 6.819243 27 C 2.841583 6.463076 8.567716 4.832244 5.547741 28 C 4.873934 8.822149 10.749086 3.509358 7.912668 29 C 4.224168 7.477114 9.611455 3.509702 6.842003 30 C 5.069768 8.601019 10.653789 2.595168 7.923356 31 C 6.470883 9.732169 11.800582 1.160012 9.244886 32 H 3.327988 4.960922 5.978872 10.940284 2.140712 33 H 2.964886 2.720525 4.198849 9.370316 2.164795 34 H 3.992213 3.305066 3.917076 10.999701 2.197762 35 H 2.808714 5.334820 7.110638 9.347825 2.830129 36 H 4.068721 5.512469 6.830424 11.092172 2.771374 37 H 3.274926 6.411613 7.883670 10.194396 3.500355 38 H 3.769815 1.992222 4.082008 9.654145 1.934946 39 H 5.247360 3.538588 4.824855 11.464480 2.713655 40 H 7.577939 5.923269 5.389228 15.027900 4.725702 41 H 7.554950 5.217142 5.567846 13.930182 4.711450 42 H 6.376075 3.227751 2.152911 12.899073 3.925114 43 H 3.356780 7.350605 8.733148 7.730569 5.807932 44 H 7.162094 2.101104 2.150446 12.003097 4.923931 45 H 4.091023 8.431459 10.132184 5.633757 7.126277 46 H 2.472855 5.648038 7.819072 5.649815 4.745302 47 H 5.836535 9.803118 11.670635 3.492225 8.900449 48 H 4.856588 7.561815 9.750329 3.492463 7.155109 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836897 4.492096 17 C 3.567529 3.638138 1.394850 3.628834 4.912950 18 C 3.672840 4.412574 5.890420 4.293326 2.217687 19 C 4.447605 4.387823 2.448954 4.860076 5.831910 20 C 4.745066 4.797677 2.438531 4.689775 6.168929 21 C 4.829896 2.528359 3.456519 6.032867 5.414471 22 C 3.915445 4.551709 6.182253 4.770529 2.436298 23 C 5.075605 5.073070 2.792453 5.193309 6.529554 24 C 4.941178 5.524740 7.021464 5.352905 3.586029 25 C 5.612395 3.475239 4.082848 6.531305 6.171835 26 C 6.160104 6.704145 8.326893 6.588569 4.722489 27 C 5.226337 5.711843 7.009548 5.442671 4.126747 28 C 7.354075 7.818006 9.424769 7.674238 5.972528 29 C 6.587737 6.982340 8.278103 6.710573 5.511430 30 C 7.538601 7.939897 9.404352 7.728036 6.302940 31 C 8.919308 9.263601 10.706120 9.042037 7.720027 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624787 34 H 2.746593 1.088989 2.863067 4.224716 3.073245 35 H 2.167668 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781111 3.754935 39 H 3.755494 3.879914 2.130493 3.635169 4.939397 40 H 5.160322 5.068084 3.424301 5.640291 6.474514 41 H 5.626252 5.705573 3.422498 5.392879 7.024643 42 H 4.988225 2.864107 3.753019 6.272145 5.569775 43 H 4.950271 5.422280 7.181828 5.813754 3.495924 44 H 6.467463 4.458350 4.880807 7.254570 7.021087 45 H 6.338487 6.921572 8.607563 6.861632 4.845865 46 H 4.583623 5.064811 6.148621 4.728501 3.726970 47 H 8.289285 8.743611 10.415965 8.630000 6.866004 48 H 7.054989 7.381959 8.513980 7.065241 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796947 0.000000 19 C 1.383873 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145804 6.840035 4.232419 4.778893 22 C 6.655881 7.280908 1.367531 8.011360 8.551163 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900964 7.770103 1.475710 9.254450 9.142932 25 C 4.685390 4.171397 7.312137 5.296737 4.834329 26 C 9.124469 9.134621 2.509990 10.489723 10.501861 27 C 8.074416 7.529742 2.484106 9.380817 8.907819 28 C 10.313888 10.123487 3.780464 11.671817 11.503572 29 C 9.393281 8.695338 3.763727 10.681452 10.061749 30 C 10.435630 9.928700 4.269674 11.760289 11.305887 31 C 11.783406 11.148101 5.704807 13.093040 12.514815 32 H 2.751407 3.851865 4.310040 3.981764 4.822130 33 H 4.138312 4.472211 3.620804 5.461272 5.724144 34 H 2.923602 4.159667 4.700326 4.202386 5.157164 35 H 4.563391 3.834230 4.110419 5.585222 4.990108 36 H 3.374213 3.007343 5.356601 4.161294 3.855838 37 H 4.556245 4.632460 4.321516 5.524834 5.586082 38 H 3.997421 2.871700 4.913510 5.045308 4.186118 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414566 4.632647 7.091793 4.060828 5.146080 43 H 7.573214 8.317966 2.212405 8.918442 9.575398 44 H 5.569851 4.710402 8.037834 6.064795 5.264535 45 H 9.262239 9.535610 2.740302 10.628129 10.875714 46 H 7.297640 6.559063 2.673466 8.561861 7.928769 47 H 11.253146 11.158433 4.654719 12.618737 12.536239 48 H 9.718704 8.766118 4.630887 10.953014 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888675 0.000000 23 C 4.793280 8.844618 0.000000 24 C 7.844308 2.537825 9.783698 0.000000 25 C 2.091393 7.716378 5.337607 8.016578 0.000000 26 C 8.970004 3.031376 11.090907 1.400558 9.219877 27 C 7.913515 3.763517 9.722093 1.400302 7.724015 28 C 10.000716 4.411471 12.189548 2.421720 10.039187 29 C 9.061520 4.946478 10.952495 2.422072 8.679552 30 C 10.042867 5.207788 12.128157 2.794147 9.795113 31 C 11.275001 6.618961 13.399875 4.229302 10.875880 32 H 4.832794 4.220995 4.847034 5.694017 5.970493 33 H 3.238775 3.841946 6.110399 4.619025 3.884619 34 H 2.644441 4.520550 5.145936 5.959124 4.136296 35 H 6.343658 4.880918 5.734597 4.919091 6.513714 36 H 6.019738 5.791725 4.337015 6.413595 6.495818 37 H 6.910561 4.656842 5.955433 5.393356 7.551926 38 H 3.704340 5.656421 5.086933 5.589530 3.183998 39 H 4.594718 7.261945 3.369083 7.390194 4.181232 40 H 4.723386 8.516577 2.161418 9.974077 6.027758 41 H 5.582927 9.420939 2.144300 9.812207 5.307573 42 H 1.080323 6.936722 4.875462 8.215135 3.150750 43 H 7.627736 1.079889 9.814904 2.942625 8.520997 44 H 3.135670 8.553265 5.900982 8.606408 1.080418 45 H 9.185451 2.744340 11.344478 2.162237 9.660090 46 H 7.223743 4.025717 8.807947 2.146646 6.915049 47 H 10.900789 5.074521 13.184995 3.404343 11.001695 48 H 9.328998 5.884779 11.093806 3.405026 8.709151 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149689 8.073709 7.528159 8.391180 33 H 5.758950 4.830505 6.833893 6.069242 6.967596 34 H 7.025204 6.364662 8.232649 7.674856 8.519489 35 H 6.212858 4.763063 7.164330 5.943657 7.049491 36 H 7.669954 6.423703 8.739164 7.662443 8.737023 37 H 6.492283 5.654852 7.606792 6.901469 7.786381 38 H 6.948998 5.179119 7.790944 6.255671 7.490804 39 H 8.783238 6.971791 9.664342 8.044714 9.337184 40 H 11.151325 10.208022 12.382154 11.535919 12.559335 41 H 11.193958 9.449617 12.122893 10.524910 11.819770 42 H 9.272491 8.450301 10.385355 9.655887 10.560168 43 H 2.929250 4.299337 4.257650 5.299998 5.282691 44 H 9.813488 8.163288 10.525530 8.999751 10.154588 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282067 3.310857 0.000000 34 H 9.883846 2.593219 1.778188 0.000000 35 H 8.298829 3.058448 4.284851 4.731615 0.000000 36 H 10.024753 2.492396 4.744208 4.530220 1.775857 37 H 9.105257 2.474202 4.898340 4.856635 1.774408 38 H 8.657924 4.034870 2.573320 3.479223 3.482202 39 H 10.487604 4.308076 4.508498 4.616916 3.521164 40 H 13.918805 4.511531 6.141416 4.677859 6.460468 41 H 12.965127 5.798280 6.571213 6.156887 5.546329 42 H 11.840519 4.756652 3.631755 2.540475 6.742614 43 H 6.622567 5.156266 4.672189 5.294758 5.939025 44 H 11.140210 6.907512 4.774930 5.187967 7.120482 45 H 4.583584 6.827938 6.013152 7.077832 6.645027 46 H 4.597191 5.590498 4.285741 5.829787 3.961719 47 H 2.675920 8.947400 7.748258 9.090533 8.164334 48 H 2.675821 8.060434 6.520168 8.177965 6.189025 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154553 4.693010 2.392688 0.000000 40 H 4.968644 6.177926 6.022876 4.948371 0.000000 41 H 4.521348 6.287880 4.732906 2.493788 4.298143 42 H 6.245750 7.042996 4.521811 5.253132 4.320211 43 H 6.830259 5.623417 6.644901 8.319738 9.356409 44 H 7.183590 8.308028 3.707795 4.555664 6.826773 45 H 7.949681 6.654851 7.500690 9.294887 11.201953 46 H 5.632541 5.100739 4.220710 5.945028 9.441379 47 H 9.706963 8.492628 8.837131 10.725138 13.291803 48 H 7.933025 7.349287 6.311257 8.010022 11.864771 41 42 43 44 45 41 H 0.000000 42 H 6.040876 0.000000 43 H 10.464136 7.607827 0.000000 44 H 5.538035 4.166697 9.360871 0.000000 45 H 11.637433 9.366062 2.295000 10.335442 0.000000 46 H 8.426567 7.829787 4.766131 7.324204 4.295011 47 H 13.175871 11.238819 4.714294 11.498318 2.454709 48 H 10.460500 10.016905 6.315933 8.906158 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555921995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134777075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000573 -0.000003463 -0.000002312 2 9 0.000000386 -0.000002326 -0.000000348 3 9 -0.000000402 0.000002039 0.000000473 4 8 -0.000000311 0.000001691 0.000000606 5 7 0.000000091 -0.000000875 0.000003514 6 7 -0.000000083 -0.000000440 -0.000001654 7 7 0.000000039 0.000000583 0.000004228 8 7 0.000000212 -0.000000930 0.000005752 9 7 -0.000000414 0.000001904 -0.000000604 10 6 -0.000000057 0.000000200 0.000000190 11 6 0.000000035 -0.000000434 -0.000001793 12 6 0.000000302 -0.000001357 0.000001506 13 6 -0.000000177 0.000000651 0.000000288 14 6 -0.000000291 0.000001192 -0.000003121 15 6 0.000000271 -0.000001237 -0.000001969 16 6 0.000000228 -0.000000522 -0.000000163 17 6 -0.000000407 0.000002472 0.000000658 18 6 0.000000207 -0.000001518 -0.000001809 19 6 -0.000000026 -0.000000197 0.000000030 20 6 -0.000000432 0.000002959 0.000000668 21 6 0.000000443 -0.000001745 0.000004234 22 6 0.000000536 -0.000003369 -0.000002149 23 6 -0.000000268 0.000001574 0.000000520 24 6 0.000000151 -0.000000808 -0.000001596 25 6 0.000000058 0.000000801 0.000005686 26 6 0.000000313 -0.000001800 -0.000002079 27 6 -0.000000187 0.000000942 -0.000000881 28 6 0.000000130 -0.000001123 -0.000001867 29 6 -0.000000278 0.000001634 -0.000000575 30 6 -0.000000167 0.000000595 -0.000001077 31 6 -0.000000167 0.000001425 -0.000000855 32 1 0.000000224 -0.000001431 -0.000002192 33 1 0.000000315 -0.000001512 0.000001653 34 1 0.000000481 -0.000002596 0.000001099 35 1 -0.000000464 0.000002204 -0.000002757 36 1 -0.000000377 0.000001770 -0.000003094 37 1 -0.000000220 0.000000705 -0.000004519 38 1 -0.000000263 0.000001816 0.000001951 39 1 -0.000000590 0.000003481 0.000000851 40 1 0.000000219 -0.000001204 -0.000000162 41 1 -0.000000758 0.000004312 0.000000982 42 1 0.000000593 -0.000002890 0.000003763 43 1 0.000000748 -0.000004460 -0.000002383 44 1 -0.000000147 0.000001676 0.000006704 45 1 0.000000494 -0.000003150 -0.000002686 46 1 -0.000000323 0.000001688 -0.000000472 47 1 0.000000289 -0.000001895 -0.000002225 48 1 -0.000000528 0.000002965 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001849 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 0.000000060 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 4.41D-11 DEPred=-1.02D-11 R=-4.31D+00 Trust test=-4.31D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00289 0.00326 0.00529 0.00624 Eigenvalues --- 0.00835 0.00920 0.01234 0.01392 0.01490 Eigenvalues --- 0.01675 0.01839 0.01928 0.02095 0.02104 Eigenvalues --- 0.02150 0.02160 0.02179 0.02194 0.02203 Eigenvalues --- 0.02206 0.02214 0.02216 0.02239 0.02252 Eigenvalues --- 0.02265 0.02277 0.02288 0.02319 0.02478 Eigenvalues --- 0.02511 0.02531 0.02722 0.03043 0.03884 Eigenvalues --- 0.04927 0.05145 0.05306 0.05565 0.05610 Eigenvalues --- 0.05689 0.06008 0.06401 0.06547 0.07121 Eigenvalues --- 0.07660 0.08272 0.08517 0.09331 0.12417 Eigenvalues --- 0.14437 0.15232 0.15488 0.15943 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16027 0.16056 0.16156 0.16385 0.17114 Eigenvalues --- 0.17467 0.19473 0.20529 0.21930 0.22192 Eigenvalues --- 0.22669 0.22864 0.23186 0.23796 0.24019 Eigenvalues --- 0.24128 0.24700 0.24818 0.24993 0.25159 Eigenvalues --- 0.25228 0.25669 0.25849 0.26453 0.27115 Eigenvalues --- 0.28214 0.28944 0.29509 0.30377 0.31859 Eigenvalues --- 0.32378 0.32923 0.33239 0.34500 0.34515 Eigenvalues --- 0.34554 0.34649 0.34797 0.34958 0.35053 Eigenvalues --- 0.35421 0.35487 0.35519 0.35562 0.35643 Eigenvalues --- 0.35724 0.35757 0.35983 0.36065 0.36176 Eigenvalues --- 0.36327 0.40199 0.41718 0.42039 0.42656 Eigenvalues --- 0.43217 0.43600 0.43995 0.45778 0.46123 Eigenvalues --- 0.46571 0.46919 0.47478 0.47631 0.47819 Eigenvalues --- 0.48241 0.48831 0.49672 0.49969 0.51893 Eigenvalues --- 0.52654 0.53602 0.54857 0.56383 0.61046 Eigenvalues --- 0.64909 0.66176 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.04118922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99788 0.00212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 -0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 -0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.742546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763651 -1.700248 2.596341 2 9 0 -3.549670 -1.002022 1.765908 3 9 0 -6.991676 -0.957371 -1.399762 4 8 0 -0.814806 0.237205 -1.265014 5 7 0 -2.120131 2.019281 0.700943 6 7 0 1.556028 -1.052305 0.249762 7 7 0 -1.849532 2.725955 -0.421246 8 7 0 -3.659772 3.572177 0.623182 9 7 0 8.633997 0.988709 -1.670999 10 6 0 -1.514325 -0.222065 -0.134146 11 6 0 -0.878574 -1.580373 0.289281 12 6 0 -1.368078 0.817740 1.004638 13 6 0 -2.998788 -0.433050 -0.467715 14 6 0 -0.819049 -2.561658 -0.885877 15 6 0 0.489756 -1.407722 0.898016 16 6 0 -3.943014 -0.807285 0.486948 17 6 0 -3.470906 -0.246512 -1.766913 18 6 0 2.659379 -0.983842 1.074641 19 6 0 -5.286033 -0.989803 0.207498 20 6 0 -4.809996 -0.418953 -2.100430 21 6 0 -3.204909 2.529799 1.300442 22 6 0 2.418037 -1.299633 2.383141 23 6 0 -5.695223 -0.787702 -1.101165 24 6 0 3.954503 -0.573911 0.498160 25 6 0 -2.799933 3.644696 -0.422034 26 6 0 5.152644 -0.726708 1.207155 27 6 0 3.991157 -0.017117 -0.786162 28 6 0 6.358203 -0.324430 0.655375 29 6 0 5.191291 0.386664 -1.349564 30 6 0 6.380423 0.235343 -0.627572 31 6 0 7.626713 0.651693 -1.204708 32 1 0 -1.529835 -1.997141 1.062311 33 1 0 -0.314057 1.082051 1.108825 34 1 0 -1.736559 0.429517 1.953007 35 1 0 -0.160758 -2.178905 -1.666552 36 1 0 -1.815324 -2.714725 -1.307416 37 1 0 -0.436286 -3.526731 -0.545849 38 1 0 -1.013347 1.183871 -1.365562 39 1 0 -2.758252 0.035241 -2.532138 40 1 0 -5.982870 -1.277209 0.984349 41 1 0 -5.163830 -0.271708 -3.113476 42 1 0 -3.614449 2.120721 2.212598 43 1 0 3.102990 -1.306402 3.217979 44 1 0 -2.867349 4.390615 -1.200727 45 1 0 5.153034 -1.174114 2.194789 46 1 0 3.064977 0.097312 -1.336586 47 1 0 7.281106 -0.447544 1.210407 48 1 0 5.211040 0.819416 -2.343311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447681 0.000000 3 F 8.755901 4.676630 0.000000 4 O 4.599490 4.266339 6.292766 0.000000 5 N 5.073818 3.507991 6.083204 2.957137 0.000000 6 N 2.560102 5.326291 8.705928 3.094872 4.811690 7 N 5.960354 4.644558 6.400471 2.824266 1.353484 8 N 7.159504 4.716062 5.975843 4.772961 2.188156 9 N 9.347889 12.814721 15.748729 9.487331 11.060718 10 C 3.850942 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106391 6.372677 2.392382 3.829940 12 C 3.663065 2.941157 6.368439 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855123 14 C 3.920817 4.113480 6.398371 2.824429 5.019544 15 C 1.744963 4.151480 7.839287 3.014360 4.312157 16 C 5.234464 1.352176 3.588390 3.734436 3.370188 17 C 6.251624 3.613560 3.610532 2.746043 3.612302 18 C 2.534284 6.247436 9.963244 4.362900 5.657041 19 C 6.542933 2.333184 2.343834 4.864742 4.395567 20 C 7.400467 4.108158 2.353839 4.134007 4.585635 21 C 5.943241 3.579005 5.813008 4.189290 1.340437 22 C 1.715500 6.006919 10.147424 5.110986 5.868556 23 C 7.498089 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622537 11.116114 5.149077 6.608097 25 C 7.097756 5.190490 6.301245 4.032659 2.089301 26 C 4.705410 8.724578 12.423113 6.530789 7.790377 27 C 4.969010 8.021669 11.040073 4.836451 6.611070 28 C 6.079411 9.992915 13.521962 7.446836 8.796432 29 C 6.287239 9.382910 12.256983 6.008551 7.767041 30 C 6.759309 10.289147 13.447374 7.223410 8.786741 31 C 8.190313 11.682074 14.707972 8.451903 10.025107 32 H 2.775152 2.359034 6.080677 3.304545 4.075621 33 H 3.333968 3.904396 7.419087 2.568974 2.075253 34 H 3.346763 2.317689 6.385983 3.352950 2.059646 35 H 4.388154 4.965033 6.944405 2.535074 5.202782 36 H 4.787441 3.922579 5.467307 3.117167 5.151430 37 H 3.827434 4.627260 7.092526 3.850674 5.928582 38 H 5.212728 4.584447 6.350315 0.972474 2.488639 39 H 6.458871 4.491710 4.493266 2.328814 3.846613 40 H 6.949318 2.570413 2.608443 5.836264 5.086051 41 H 8.353309 5.191075 2.597685 4.752875 5.390967 42 H 5.823642 3.155194 5.824900 4.845557 2.127998 43 H 2.452358 6.816087 11.106198 6.150534 6.684058 44 H 8.043661 6.192496 6.756525 4.633344 3.130160 45 H 4.439003 8.714964 12.667350 7.041105 8.082591 46 H 4.898493 7.388339 10.112004 3.882963 5.893287 47 H 6.779919 10.859177 14.518444 8.493549 9.732833 48 H 7.108315 9.846489 12.367439 6.149188 8.028277 6 7 8 9 10 6 N 0.000000 7 N 5.130627 0.000000 8 N 6.980677 2.254749 0.000000 9 N 7.612668 10.699733 12.770056 0.000000 10 C 3.203709 2.980874 4.424112 10.335199 0.000000 11 C 2.491527 4.471249 5.864753 10.046487 1.558355 12 C 3.552084 2.430273 3.603373 10.355181 1.549004 13 C 4.652375 3.361883 4.203427 11.780959 1.536038 14 C 3.034602 5.407091 6.926104 10.128258 2.553861 15 C 1.297494 4.929503 6.487951 8.869690 2.547053 16 C 5.509605 4.206098 4.390726 12.886564 2.574251 17 C 5.475979 3.643519 4.508948 12.168141 2.548477 18 C 1.379310 6.027482 7.803383 6.864806 4.411493 19 C 6.842476 5.100168 4.860986 14.184869 3.864185 20 C 6.815482 4.634054 4.966911 13.524307 3.842719 21 C 6.049952 2.199939 1.323682 12.303013 3.533961 22 C 2.314203 6.502467 7.985722 7.765998 4.791801 23 C 7.380762 5.253324 5.111260 14.450152 4.328392 24 C 2.458302 6.739528 8.670805 5.389313 5.516492 25 C 6.441081 1.321873 1.355382 11.804615 4.085035 26 C 3.736076 7.975151 9.822429 4.831795 6.819254 27 C 2.841586 6.463069 8.567731 4.832244 5.547744 28 C 4.873931 8.822180 10.749158 3.509358 7.912680 29 C 4.224170 7.477115 9.611480 3.509702 6.842008 30 C 5.069767 8.601039 10.653843 2.595168 7.923366 31 C 6.470882 9.732193 11.800642 1.160012 9.244897 32 H 3.327988 4.960926 5.978861 10.940283 2.140712 33 H 2.964909 2.720519 4.198856 9.370369 2.164795 34 H 3.992238 3.305066 3.917077 10.999752 2.197762 35 H 2.808708 5.334828 7.110621 9.347809 2.830129 36 H 4.068717 5.512483 6.830398 11.092157 2.771374 37 H 3.274919 6.411620 7.883654 10.194371 3.500355 38 H 3.769807 1.992224 4.081994 9.654152 1.934947 39 H 5.247355 3.538584 4.824801 11.464467 2.713655 40 H 7.577940 5.923301 5.389228 15.027910 4.725702 41 H 7.554945 5.217151 5.567788 13.930163 4.711450 42 H 6.376100 3.227751 2.152911 12.899155 3.925096 43 H 3.356780 7.350601 8.733181 7.730568 5.807937 44 H 7.162092 2.101104 2.150446 12.003128 4.923930 45 H 4.091017 8.431494 10.132264 5.633758 7.126290 46 H 2.472862 5.648009 7.819055 5.649815 4.745299 47 H 5.836531 9.803159 11.670724 3.492225 8.900464 48 H 4.856592 7.561806 9.750338 3.492463 7.155112 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075240 0.000000 15 C 1.507545 2.900964 3.871065 2.495358 0.000000 16 C 3.166627 3.088528 1.393913 3.836878 4.492098 17 C 3.567535 3.638133 1.394850 3.628839 4.912952 18 C 3.672839 4.412596 5.890423 4.293319 2.217687 19 C 4.447601 4.387826 2.448954 4.860056 5.831912 20 C 4.745071 4.797672 2.438531 4.689775 6.168931 21 C 4.829886 2.528358 3.456493 6.032849 5.414478 22 C 3.915445 4.551725 6.182260 4.770525 2.436298 23 C 5.075605 5.073069 2.792453 5.193298 6.529556 24 C 4.941177 5.524770 7.021468 5.352896 3.586028 25 C 5.612392 3.475238 4.082847 6.531301 6.171832 26 C 6.160100 6.704189 8.326900 6.588546 4.722486 27 C 5.226341 5.711861 7.009547 5.442676 4.126748 28 C 7.354071 7.818053 9.424776 7.674215 5.972526 29 C 6.587740 6.982365 8.278103 6.710573 5.511431 30 C 7.538600 7.939935 9.404355 7.728022 6.302939 31 C 8.919307 9.263641 10.706124 9.042023 7.720026 32 H 1.093349 2.820115 2.635372 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184551 2.624790 34 H 2.746594 1.088989 2.863065 4.224715 3.073260 35 H 2.167668 4.191988 3.541135 1.090550 2.755885 36 H 2.171105 4.245460 2.704021 1.092561 3.447547 37 H 2.163648 4.706026 4.017884 1.092470 2.726261 38 H 3.224549 2.424404 2.713400 3.781117 3.754925 39 H 3.755503 3.879907 2.130493 3.635185 4.939398 40 H 5.160316 5.068089 3.424301 5.640266 6.474517 41 H 5.626258 5.705567 3.422498 5.392884 7.024645 42 H 4.988212 2.864107 3.752980 6.272120 5.569787 43 H 4.950271 5.422297 7.181837 5.813750 3.495924 44 H 6.467461 4.458350 4.880811 7.254569 7.021081 45 H 6.338478 6.921621 8.607572 6.861600 4.845860 46 H 4.583631 5.064812 6.148615 4.728522 3.726974 47 H 8.289279 8.743664 10.415974 8.629970 6.866001 48 H 7.054994 7.381976 8.513978 7.065250 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630847 6.796946 0.000000 19 C 1.383873 2.783068 7.992592 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513218 4.145760 6.840068 4.232399 4.778847 22 C 6.655894 7.280911 1.367531 8.011374 8.551168 23 C 2.364894 2.384049 8.635506 1.385959 1.384967 24 C 7.900972 7.770099 1.475710 9.254456 9.142928 25 C 4.685404 4.171380 7.312146 5.296753 4.834316 26 C 9.124482 9.134620 2.509990 10.489733 10.501858 27 C 8.074419 7.529733 2.484105 9.380818 8.907810 28 C 10.313902 10.123484 3.780464 11.671826 11.503567 29 C 9.393286 8.695329 3.763727 10.681452 10.061738 30 C 10.435639 9.928694 4.269674 11.760294 11.305879 31 C 11.783416 11.148094 5.704807 13.093045 12.514804 32 H 2.751405 3.851878 4.310040 3.981765 4.822143 33 H 4.138314 4.472208 3.620829 5.461274 5.724142 34 H 2.923603 4.159661 4.700359 4.202385 5.157157 35 H 4.563372 3.834227 4.110412 5.585201 4.990100 36 H 3.374186 3.007352 5.356595 4.161267 3.855840 37 H 4.556227 4.632467 4.321506 5.524815 5.586085 38 H 3.997429 2.871702 4.913500 5.045316 4.186122 39 H 3.350879 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865455 8.647698 1.082442 3.410000 41 H 3.839308 2.163299 8.902250 3.399921 1.083116 42 H 3.414534 4.632592 7.091838 4.060785 5.146017 43 H 7.573230 8.317970 2.212405 8.918460 9.575406 44 H 5.569870 4.710392 8.037836 6.064819 5.264531 45 H 9.262255 9.535610 2.740301 10.628142 10.875713 46 H 7.297637 6.559052 2.673466 8.561856 7.928757 47 H 11.253162 11.158432 4.654719 12.618749 12.536235 48 H 9.718705 8.766107 4.630886 10.953011 10.100184 21 22 23 24 25 21 C 0.000000 22 C 6.888709 0.000000 23 C 4.793245 8.844628 0.000000 24 C 7.844352 2.537824 9.783698 0.000000 25 C 2.091393 7.716385 5.337610 8.016595 0.000000 26 C 8.970074 3.031379 11.090909 1.400558 9.219919 27 C 7.913537 3.763514 9.722088 1.400302 7.724013 28 C 10.000792 4.411474 12.189549 2.421720 10.039234 29 C 9.061553 4.946476 10.952489 2.422072 8.679559 30 C 10.042926 5.207787 12.128154 2.794146 9.795145 31 C 11.275065 6.618961 13.399871 4.229302 10.875918 32 H 4.832781 4.220996 4.847043 5.694016 5.970491 33 H 3.238784 3.841957 6.110399 4.619061 3.884618 34 H 2.644443 4.520580 5.145931 5.959164 4.136297 35 H 6.343643 4.880914 5.734580 4.919081 6.513709 36 H 6.019710 5.791722 4.337000 6.413587 6.495814 37 H 6.910545 4.656835 5.955424 5.393341 7.551922 38 H 3.704327 5.656409 5.086940 5.589526 3.183990 39 H 4.594671 7.261943 3.369083 7.390186 4.181202 40 H 4.723377 8.516593 2.161418 9.974086 6.027782 41 H 5.582875 9.420942 2.144300 9.812199 5.307551 42 H 1.080323 6.936771 4.875405 8.215191 3.150750 43 H 7.627777 1.079889 9.814917 2.942624 8.521007 44 H 3.135670 8.553264 5.900995 8.606416 1.080418 45 H 9.185534 2.744347 11.344483 2.162237 9.660143 46 H 7.223737 4.025712 8.807938 2.146646 6.915020 47 H 10.900880 5.074524 13.184998 3.404343 11.001755 48 H 9.329017 5.884775 11.093797 3.405026 8.709145 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149692 8.073704 7.528161 8.391179 33 H 5.759001 4.830530 6.833948 6.069275 6.967643 34 H 7.025259 6.364688 8.232706 7.674889 8.519535 35 H 6.212834 4.763068 7.164305 5.943657 7.049477 36 H 7.669932 6.423708 8.739142 7.662444 8.737011 37 H 6.492248 5.654856 7.606756 6.901466 7.786360 38 H 6.949002 5.179107 7.790950 6.255664 7.490806 39 H 8.783231 6.971779 9.664333 8.044701 9.337172 40 H 11.151339 10.208024 12.382168 11.535922 12.559344 41 H 11.193950 9.449604 12.122882 10.524893 11.819755 42 H 9.272577 8.450335 10.385446 9.655931 10.560240 43 H 2.929256 4.299331 4.257654 5.299993 5.282690 44 H 9.813520 8.163276 10.525567 8.999748 10.154609 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282117 3.310847 0.000000 34 H 9.883895 2.593212 1.778188 0.000000 35 H 8.298813 3.058448 4.284863 4.731619 0.000000 36 H 10.024739 2.492396 4.744210 4.530212 1.775857 37 H 9.105233 2.474202 4.898342 4.856634 1.774408 38 H 8.657929 4.034869 2.573318 3.479221 3.482208 39 H 10.487591 4.308091 4.508494 4.616908 3.521172 40 H 13.918814 4.511529 6.141420 4.677860 6.460442 41 H 12.965110 5.798296 6.571210 6.156879 5.546325 42 H 11.840597 4.756633 3.631768 2.540478 6.742593 43 H 6.622565 5.156268 4.672199 5.294790 5.939020 44 H 11.140237 6.907511 4.774927 5.187968 7.120479 45 H 4.583584 6.827930 6.013208 7.077893 6.644994 46 H 4.597191 5.590505 4.285745 5.829796 3.961743 47 H 2.675920 8.947395 7.748321 9.090597 8.164303 48 H 2.675821 8.060438 6.520193 8.177989 6.189035 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980653 4.816088 0.000000 39 H 3.154579 4.693028 2.392685 0.000000 40 H 4.968609 6.177900 6.022886 4.948371 0.000000 41 H 4.521358 6.287890 4.732909 2.493789 4.298142 42 H 6.245709 7.042973 4.521797 5.253078 4.320178 43 H 6.830255 5.623410 6.644888 8.319736 9.356431 44 H 7.183592 8.308026 3.707788 4.555638 6.826804 45 H 7.949650 6.654803 7.500697 9.294881 11.201970 46 H 5.632561 5.100764 4.220685 5.945014 9.441376 47 H 9.706935 8.492583 8.837142 10.725130 13.291821 48 H 7.933034 7.349296 6.311246 8.010006 11.864771 41 42 43 44 45 41 H 0.000000 42 H 6.040809 0.000000 43 H 10.464140 7.607887 0.000000 44 H 5.538022 4.166697 9.360871 0.000000 45 H 11.637427 9.366163 2.295016 10.335486 0.000000 46 H 8.426552 7.829790 4.766122 7.324165 4.295011 47 H 13.175861 11.238927 4.714301 11.498368 2.454710 48 H 10.460481 10.016934 6.315926 8.906140 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551061537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129916212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003537 -0.000002351 2 9 0.000000440 -0.000002297 -0.000000285 3 9 -0.000000387 0.000002053 0.000000468 4 8 -0.000000407 0.000001789 0.000000700 5 7 -0.000000047 -0.000000865 0.000003151 6 7 -0.000000083 -0.000000566 -0.000001526 7 7 -0.000000066 0.000000410 0.000004069 8 7 0.000000409 -0.000000752 0.000005848 9 7 -0.000000478 0.000001932 -0.000000535 10 6 0.000000004 0.000000068 0.000000215 11 6 -0.000000049 -0.000000179 -0.000001844 12 6 0.000000371 -0.000001432 0.000001451 13 6 -0.000000117 0.000000713 0.000000399 14 6 -0.000000268 0.000001190 -0.000003138 15 6 0.000000341 -0.000001313 -0.000002015 16 6 0.000000307 -0.000000530 -0.000000056 17 6 -0.000000480 0.000002475 0.000000517 18 6 0.000000385 -0.000001461 -0.000001702 19 6 -0.000000217 -0.000000142 -0.000000156 20 6 -0.000000465 0.000002916 0.000000686 21 6 0.000000488 -0.000001608 0.000004403 22 6 0.000000557 -0.000003374 -0.000002313 23 6 -0.000000179 0.000001614 0.000000577 24 6 0.000000112 -0.000000888 -0.000001617 25 6 0.000000098 0.000000562 0.000005756 26 6 0.000000224 -0.000001811 -0.000002194 27 6 -0.000000173 0.000000938 -0.000000799 28 6 0.000000040 -0.000001075 -0.000001923 29 6 -0.000000236 0.000001566 -0.000000546 30 6 -0.000000128 0.000000638 -0.000001045 31 6 -0.000000121 0.000001405 -0.000000930 32 1 0.000000171 -0.000001473 -0.000002150 33 1 0.000000293 -0.000001462 0.000001667 34 1 0.000000438 -0.000002620 0.000001147 35 1 -0.000000463 0.000002201 -0.000002750 36 1 -0.000000409 0.000001746 -0.000003111 37 1 -0.000000192 0.000000707 -0.000004550 38 1 -0.000000205 0.000001867 0.000001942 39 1 -0.000000638 0.000003413 0.000000788 40 1 0.000000255 -0.000001165 -0.000000147 41 1 -0.000000722 0.000004300 0.000001008 42 1 0.000000545 -0.000002904 0.000003858 43 1 0.000000747 -0.000004390 -0.000002369 44 1 -0.000000184 0.000001661 0.000006712 45 1 0.000000489 -0.000003120 -0.000002600 46 1 -0.000000312 0.000001667 -0.000000505 47 1 0.000000292 -0.000001852 -0.000002182 48 1 -0.000000530 0.000002984 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000069 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= -3.82D-11 DEPred=-2.74D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00319 0.00349 0.00511 0.00609 Eigenvalues --- 0.00845 0.00933 0.01153 0.01423 0.01499 Eigenvalues --- 0.01700 0.01841 0.01926 0.02087 0.02103 Eigenvalues --- 0.02146 0.02158 0.02166 0.02196 0.02203 Eigenvalues --- 0.02211 0.02215 0.02220 0.02238 0.02252 Eigenvalues --- 0.02259 0.02277 0.02288 0.02316 0.02464 Eigenvalues --- 0.02511 0.02561 0.02736 0.03006 0.03889 Eigenvalues --- 0.04935 0.05133 0.05284 0.05547 0.05610 Eigenvalues --- 0.05689 0.06034 0.06406 0.06529 0.07011 Eigenvalues --- 0.07690 0.08376 0.08461 0.09344 0.12375 Eigenvalues --- 0.14760 0.15139 0.15539 0.15946 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16034 0.16066 0.16151 0.16414 0.17107 Eigenvalues --- 0.17465 0.19493 0.20113 0.21976 0.22218 Eigenvalues --- 0.22833 0.22946 0.23277 0.23868 0.24046 Eigenvalues --- 0.24128 0.24734 0.24846 0.24991 0.25127 Eigenvalues --- 0.25286 0.25705 0.25867 0.26492 0.27098 Eigenvalues --- 0.28225 0.28787 0.29483 0.30722 0.31898 Eigenvalues --- 0.32567 0.32778 0.33096 0.34513 0.34526 Eigenvalues --- 0.34560 0.34654 0.34706 0.34884 0.35084 Eigenvalues --- 0.35460 0.35488 0.35535 0.35575 0.35654 Eigenvalues --- 0.35735 0.35769 0.35990 0.36069 0.36195 Eigenvalues --- 0.36239 0.40206 0.41698 0.42030 0.42669 Eigenvalues --- 0.43238 0.43632 0.44261 0.45878 0.46111 Eigenvalues --- 0.46526 0.46887 0.47533 0.47686 0.47834 Eigenvalues --- 0.48260 0.48975 0.49802 0.50105 0.52031 Eigenvalues --- 0.52630 0.53645 0.54842 0.56347 0.60908 Eigenvalues --- 0.64862 0.65556 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.85552463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64796038D-03 Quartic linear search produced a step of -0.18579. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.975009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763645 -1.700266 2.596336 2 9 0 -3.549659 -1.002011 1.765917 3 9 0 -6.991690 -0.957356 -1.399728 4 8 0 -0.814810 0.237176 -1.265034 5 7 0 -2.120109 2.019277 0.700916 6 7 0 1.556024 -1.052322 0.249758 7 7 0 -1.849512 2.725936 -0.421283 8 7 0 -3.659724 3.572198 0.623160 9 7 0 8.633983 0.988770 -1.670966 10 6 0 -1.514324 -0.222081 -0.134157 11 6 0 -0.878579 -1.580390 0.289278 12 6 0 -1.368063 0.817732 1.004617 13 6 0 -2.998791 -0.433058 -0.467714 14 6 0 -0.819060 -2.561682 -0.885875 15 6 0 0.489752 -1.407741 0.898011 16 6 0 -3.943011 -0.807280 0.486959 17 6 0 -3.470917 -0.246526 -1.766909 18 6 0 2.659373 -0.983854 1.074639 19 6 0 -5.286034 -0.989790 0.207521 20 6 0 -4.810011 -0.418959 -2.100415 21 6 0 -3.204870 2.529819 1.300424 22 6 0 2.418031 -1.299646 2.383138 23 6 0 -5.695233 -0.787695 -1.101141 24 6 0 3.954495 -0.573912 0.498162 25 6 0 -2.799897 3.644693 -0.422067 26 6 0 5.152640 -0.726747 1.207142 27 6 0 3.991143 -0.017066 -0.786137 28 6 0 6.358197 -0.324453 0.655370 29 6 0 5.191275 0.386730 -1.349532 30 6 0 6.380412 0.235373 -0.627555 31 6 0 7.626700 0.651740 -1.204682 32 1 0 -1.529841 -1.997151 1.062311 33 1 0 -0.314040 1.082036 1.108797 34 1 0 -1.736542 0.429521 1.952991 35 1 0 -0.160772 -2.178935 -1.666554 36 1 0 -1.815338 -2.714749 -1.307410 37 1 0 -0.436299 -3.526754 -0.545844 38 1 0 -1.013341 1.183844 -1.365584 39 1 0 -2.758266 0.035217 -2.532142 40 1 0 -5.982867 -1.277186 0.984380 41 1 0 -5.163853 -0.271718 -3.113459 42 1 0 -3.614405 2.120755 2.212590 43 1 0 3.102983 -1.306407 3.217977 44 1 0 -2.867313 4.390605 -1.200767 45 1 0 5.153034 -1.174194 2.194757 46 1 0 3.064959 0.097393 -1.336549 47 1 0 7.281104 -0.447595 1.210389 48 1 0 5.211020 0.819524 -2.343260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755893 4.676631 0.000000 4 O 4.599497 4.266339 6.292765 0.000000 5 N 5.073821 3.507995 6.083202 2.957135 0.000000 6 N 2.560102 5.326280 8.705930 3.094875 4.811675 7 N 5.960358 4.644559 6.400468 2.824261 1.353484 8 N 7.159504 4.716078 5.975862 4.772964 2.188155 9 N 9.347887 12.814699 15.748734 9.487326 11.060662 10 C 3.850944 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106389 6.372678 2.392383 3.829941 12 C 3.663068 2.941157 6.368437 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113483 6.398380 2.824426 5.019544 15 C 1.744963 4.151471 7.839287 3.014365 4.312154 16 C 5.234454 1.352176 3.588391 3.734436 3.370190 17 C 6.251623 3.613560 3.610532 2.746043 3.612299 18 C 2.534283 6.247421 9.963242 4.362903 5.657023 19 C 6.542923 2.333184 2.343834 4.864742 4.395567 20 C 7.400464 4.108158 2.353839 4.134006 4.585633 21 C 5.943241 3.579020 5.813021 4.189293 1.340436 22 C 1.715501 6.006902 10.147418 5.110992 5.868546 23 C 7.498081 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622519 11.116114 5.149077 6.608067 25 C 7.097759 5.190499 6.301253 4.032659 2.089301 26 C 4.705410 8.724564 12.423112 6.530793 7.790365 27 C 4.969007 8.021645 11.040075 4.836441 6.611007 28 C 6.079410 9.992898 13.521963 7.446839 8.796409 29 C 6.287236 9.382886 12.256987 6.008541 7.766974 30 C 6.759307 10.289127 13.447377 7.223406 8.786694 31 C 8.190311 11.682052 14.707976 8.451899 10.025056 32 H 2.775150 2.359031 6.080674 3.304545 4.075625 33 H 3.333974 3.904394 7.419085 2.568974 2.075253 34 H 3.346763 2.317687 6.385979 3.352950 2.059646 35 H 4.388155 4.965034 6.944415 2.535069 5.202778 36 H 4.787438 3.922586 5.467319 3.117164 5.151433 37 H 3.827430 4.627265 7.092537 3.850672 5.928583 38 H 5.212733 4.584449 6.350319 0.972474 2.488635 39 H 6.458874 4.491710 4.493266 2.328814 3.846609 40 H 6.949304 2.570413 2.608444 5.836263 5.086052 41 H 8.353307 5.191075 2.597684 4.752875 5.390964 42 H 5.823640 3.155215 5.824917 4.845562 2.127999 43 H 2.452359 6.816068 11.106190 6.150540 6.684045 44 H 8.043665 6.192505 6.756534 4.633343 3.130160 45 H 4.439003 8.714953 12.667346 7.041113 8.082600 46 H 4.898490 7.388312 10.112006 3.882945 5.893202 47 H 6.779919 10.859162 14.518443 8.493553 9.732821 48 H 7.108312 9.846462 12.367444 6.149173 8.028192 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980662 2.254748 0.000000 9 N 7.612670 10.699678 12.769979 0.000000 10 C 3.203705 2.980872 4.424119 10.335186 0.000000 11 C 2.491527 4.471247 5.864760 10.046491 1.558355 12 C 3.552070 2.430272 3.603373 10.355140 1.549003 13 C 4.652374 3.361881 4.203441 11.780952 1.536038 14 C 3.034609 5.407086 6.926113 10.128282 2.553860 15 C 1.297494 4.929500 6.487949 8.869691 2.547053 16 C 5.509600 4.206098 4.390743 12.886552 2.574250 17 C 5.475983 3.643514 4.508961 12.168146 2.548477 18 C 1.379310 6.027467 7.803360 6.864806 4.411488 19 C 6.842474 5.100167 4.861006 14.184861 3.864184 20 C 6.815487 4.634048 4.966926 13.524315 3.842718 21 C 6.049937 2.199939 1.323682 12.302944 3.533967 22 C 2.314204 6.502461 7.985705 7.765994 4.791799 23 C 7.380763 5.253320 5.111279 14.450154 4.328392 24 C 2.458302 6.739501 8.670766 5.389313 5.516484 25 C 6.441067 1.321873 1.355381 11.804545 4.085038 26 C 3.736072 7.975144 9.822409 4.831795 6.819251 27 C 2.841592 6.463004 8.567655 4.832244 5.547727 28 C 4.873929 8.822162 10.749124 3.509358 7.912675 29 C 4.224175 7.477046 9.611395 3.509702 6.841992 30 C 5.069769 8.600993 10.653779 2.595168 7.923355 31 C 6.470884 9.732142 11.800570 1.160012 9.244885 32 H 3.327988 4.960926 5.978871 10.940285 2.140712 33 H 2.964889 2.720519 4.198851 9.370319 2.164795 34 H 3.992224 3.305066 3.917077 10.999710 2.197761 35 H 2.808717 5.334820 7.110625 9.347838 2.830127 36 H 4.068723 5.512480 6.830414 11.092183 2.771376 37 H 3.274926 6.411616 7.883664 10.194403 3.500355 38 H 3.769802 1.992218 4.081995 9.654127 1.934947 39 H 5.247362 3.538577 4.824810 11.464477 2.713656 40 H 7.577935 5.923301 5.389248 15.027898 4.725701 41 H 7.554952 5.217145 5.567802 13.930179 4.711450 42 H 6.376085 3.227751 2.152911 12.899085 3.925105 43 H 3.356780 7.350592 8.733159 7.730560 5.807934 44 H 7.162079 2.101104 2.150446 12.003057 4.923932 45 H 4.091009 8.431508 10.132268 5.633759 7.126291 46 H 2.472873 5.647918 7.818958 5.649815 4.745276 47 H 5.836527 9.803152 11.670702 3.492225 8.900461 48 H 4.856599 7.561713 9.750229 3.492463 7.155091 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166626 3.088526 1.393913 3.836883 4.492094 17 C 3.567536 3.638131 1.394850 3.628845 4.912954 18 C 3.672840 4.412580 5.890420 4.293327 2.217687 19 C 4.447601 4.387824 2.448954 4.860063 5.831909 20 C 4.745072 4.797670 2.438531 4.689782 6.168933 21 C 4.829892 2.528359 3.456504 6.032858 5.414475 22 C 3.915445 4.551716 6.182256 4.770529 2.436298 23 C 5.075606 5.073067 2.792453 5.193306 6.529555 24 C 4.941178 5.524744 7.021463 5.352908 3.586028 25 C 5.612394 3.475239 4.082854 6.531303 6.171830 26 C 6.160097 6.704178 8.326898 6.588544 4.722483 27 C 5.226347 5.711811 7.009538 5.442709 4.126751 28 C 7.354069 7.818034 9.424772 7.674220 5.972524 29 C 6.587746 6.982314 8.278094 6.710607 5.511434 30 C 7.538602 7.939899 9.404349 7.728043 6.302940 31 C 8.919310 9.263602 10.706118 9.042046 7.720027 32 H 1.093349 2.820118 2.635370 2.149264 2.110250 33 H 2.842328 1.091639 3.462482 4.184548 2.624786 34 H 2.746595 1.088989 2.863062 4.224717 3.073256 35 H 2.167667 4.191983 3.541138 1.090550 2.755887 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726262 38 H 3.224549 2.424401 2.713403 3.781115 3.754926 39 H 3.755505 3.879905 2.130493 3.635189 4.939403 40 H 5.160315 5.068087 3.424301 5.640273 6.474511 41 H 5.626260 5.705565 3.422498 5.392892 7.024648 42 H 4.988221 2.864108 3.752995 6.272133 5.569785 43 H 4.950272 5.422286 7.181831 5.813755 3.495925 44 H 6.467463 4.458350 4.880818 7.254570 7.021080 45 H 6.338470 6.921626 8.607571 6.861583 4.845853 46 H 4.583641 5.064744 6.148603 4.728572 3.726980 47 H 8.289276 8.743654 10.415972 8.629968 6.865998 48 H 7.055003 7.381912 8.513967 7.065295 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630839 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390730 8.135832 2.424668 0.000000 21 C 3.513233 4.145770 6.840045 4.232415 4.778858 22 C 6.655883 7.280911 1.367531 8.011364 8.551167 23 C 2.364894 2.384049 8.635504 1.385958 1.384967 24 C 7.900962 7.770102 1.475710 9.254449 9.142931 25 C 4.685414 4.171385 7.312127 5.296763 4.834323 26 C 9.124474 9.134623 2.509989 10.489727 10.501861 27 C 8.074405 7.529735 2.484105 9.380809 8.907815 28 C 10.313893 10.123488 3.780463 11.671820 11.503571 29 C 9.393272 8.695332 3.763726 10.681444 10.061744 30 C 10.435628 9.928698 4.269673 11.760287 11.305885 31 C 11.783404 11.148098 5.704806 13.093038 12.514812 32 H 2.751402 3.851876 4.310039 3.981762 4.822141 33 H 4.138313 4.472207 3.620808 5.461272 5.724140 34 H 2.923599 4.159658 4.700341 4.202381 5.157153 35 H 4.563375 3.834233 4.110422 5.585207 4.990108 36 H 3.374195 3.007359 5.356602 4.161278 3.855850 37 H 4.556233 4.632474 4.321514 5.524824 5.586094 38 H 3.997431 2.871706 4.913495 5.045320 4.186126 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410001 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414553 4.632604 7.091813 4.060806 5.146031 43 H 7.573218 8.317969 2.212404 8.918448 9.575403 44 H 5.569879 4.710396 8.037819 6.064828 5.264537 45 H 9.262248 9.535613 2.740299 10.628135 10.875714 46 H 7.297620 6.559053 2.673466 8.561846 7.928762 47 H 11.253154 11.158436 4.654718 12.618743 12.536240 48 H 9.718689 8.766110 4.630886 10.953002 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793258 8.844622 0.000000 24 C 7.844315 2.537823 9.783697 0.000000 25 C 2.091393 7.716375 5.337618 8.016562 0.000000 26 C 8.970055 3.031381 11.090907 1.400558 9.219906 27 C 7.913467 3.763509 9.722087 1.400302 7.723940 28 C 10.000760 4.411473 12.189548 2.421720 10.039207 29 C 9.061476 4.946471 10.952490 2.422072 8.679479 30 C 10.042868 5.207784 12.128155 2.794146 9.795088 31 C 11.275001 6.618957 13.399872 4.229301 10.875853 32 H 4.832791 4.220995 4.847039 5.694016 5.970496 33 H 3.238780 3.841948 6.110397 4.619029 3.884616 34 H 2.644443 4.520567 5.145927 5.959137 4.136297 35 H 6.343647 4.880920 5.734588 4.919097 6.513707 36 H 6.019725 5.791725 4.337011 6.413599 6.495821 37 H 6.910555 4.656839 5.955433 5.393357 7.551925 38 H 3.704328 5.656409 5.086944 5.589513 3.183989 39 H 4.594677 7.261949 3.369083 7.390193 4.181204 40 H 4.723392 8.516579 2.161419 9.974075 6.027792 41 H 5.582884 9.420944 2.144300 9.812207 5.307556 42 H 1.080323 6.936751 4.875422 8.215153 3.150750 43 H 7.627755 1.079889 9.814909 2.942621 8.520993 44 H 3.135670 8.553256 5.901004 8.606384 1.080418 45 H 9.185537 2.744352 11.344479 2.162237 9.660153 46 H 7.223647 4.025706 8.807937 2.146646 6.914923 47 H 10.900859 5.074525 13.184997 3.404342 11.001741 48 H 9.328920 5.884770 11.093798 3.405026 8.709039 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149697 8.073702 7.528166 8.391180 33 H 5.758989 4.830466 6.833927 6.069211 6.967599 34 H 7.025246 6.364640 8.232685 7.674839 8.519498 35 H 6.212836 4.763109 7.164313 5.943698 7.049502 36 H 7.669931 6.423740 8.739147 7.662478 8.737032 37 H 6.492245 5.654900 7.606761 6.901512 7.786386 38 H 6.949000 5.179074 7.790943 6.255631 7.490786 39 H 8.783239 6.971786 9.664342 8.044709 9.337181 40 H 11.151329 10.208012 12.382157 11.535910 12.559332 41 H 11.193957 9.449615 12.122891 10.524907 11.819767 42 H 9.272555 8.450266 10.385411 9.655856 10.560182 43 H 2.929260 4.299321 4.257653 5.299983 5.282683 44 H 9.813509 8.163204 10.525542 8.999666 10.154552 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282070 3.310850 0.000000 34 H 9.883855 2.593217 1.778188 0.000000 35 H 8.298841 3.058448 4.284856 4.731618 0.000000 36 H 10.024763 2.492395 4.744210 4.530216 1.775857 37 H 9.105264 2.474204 4.898339 4.856637 1.774408 38 H 8.657906 4.034870 2.573315 3.479219 3.482203 39 H 10.487601 4.308090 4.508493 4.616905 3.521178 40 H 13.918802 4.511525 6.141417 4.677855 6.460449 41 H 12.965124 5.798294 6.571208 6.156875 5.546335 42 H 11.840532 4.756648 3.631764 2.540479 6.742602 43 H 6.622558 5.156267 4.672189 5.294775 5.939028 44 H 11.140172 6.907516 4.774926 5.187968 7.120476 45 H 4.583585 6.827922 6.013217 7.077896 6.644980 46 H 4.597191 5.590513 4.285659 5.829734 3.961806 47 H 2.675920 8.947391 7.748309 9.090585 8.164303 48 H 2.675821 8.060446 6.520115 8.177928 6.189090 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980654 4.816086 0.000000 39 H 3.154583 4.693033 2.392690 0.000000 40 H 4.968621 6.177909 6.022888 4.948371 0.000000 41 H 4.521367 6.287899 4.732913 2.493789 4.298143 42 H 6.245730 7.042988 4.521799 5.253087 4.320199 43 H 6.830259 5.623416 6.644886 8.319740 9.356414 44 H 7.183597 8.308028 3.707788 4.555640 6.826814 45 H 7.949634 6.654778 7.500704 9.294887 11.201960 46 H 5.632609 5.100829 4.220634 5.945020 9.441363 47 H 9.706933 8.492578 8.837140 10.725139 13.291810 48 H 7.933081 7.349357 6.311201 8.010015 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040821 0.000000 43 H 10.464141 7.607861 0.000000 44 H 5.538027 4.166697 9.360859 0.000000 45 H 11.637430 9.366162 2.295031 10.335499 0.000000 46 H 8.426565 7.829705 4.766111 7.324067 4.295010 47 H 13.175869 11.238903 4.714304 11.498356 2.454711 48 H 10.460497 10.016841 6.315914 8.906030 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558561805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137416656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1608 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1437 728. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000655 -0.000003589 -0.000002261 2 9 0.000000408 -0.000002302 -0.000000417 3 9 -0.000000284 0.000002063 0.000000543 4 8 -0.000000224 0.000001605 0.000000666 5 7 0.000000232 -0.000001080 0.000003185 6 7 0.000000059 -0.000000261 -0.000001756 7 7 -0.000000028 0.000000641 0.000004317 8 7 0.000000192 -0.000000708 0.000005848 9 7 -0.000000248 0.000001993 -0.000000649 10 6 -0.000000007 0.000000270 0.000000079 11 6 0.000000026 -0.000000506 -0.000001803 12 6 0.000000340 -0.000001271 0.000001722 13 6 -0.000000081 0.000000709 0.000000211 14 6 -0.000000260 0.000001236 -0.000003099 15 6 0.000000105 -0.000001208 -0.000001902 16 6 -0.000000089 -0.000000550 -0.000000032 17 6 -0.000000314 0.000002348 0.000000707 18 6 0.000000207 -0.000001638 -0.000001883 19 6 0.000000222 -0.000000158 0.000000198 20 6 -0.000000544 0.000002933 0.000000718 21 6 0.000000436 -0.000001559 0.000004370 22 6 0.000000507 -0.000003296 -0.000002192 23 6 -0.000000411 0.000001610 0.000000282 24 6 0.000000070 -0.000000804 -0.000001610 25 6 -0.000000020 0.000000573 0.000005595 26 6 0.000000282 -0.000001784 -0.000001982 27 6 -0.000000172 0.000000812 -0.000000866 28 6 0.000000256 -0.000001088 -0.000001800 29 6 -0.000000323 0.000001665 -0.000000658 30 6 -0.000000108 0.000000622 -0.000001085 31 6 -0.000000423 0.000001317 -0.000000759 32 1 0.000000172 -0.000001408 -0.000002266 33 1 0.000000312 -0.000001512 0.000001704 34 1 0.000000485 -0.000002630 0.000001069 35 1 -0.000000441 0.000002212 -0.000002797 36 1 -0.000000362 0.000001791 -0.000003087 37 1 -0.000000233 0.000000720 -0.000004502 38 1 -0.000000344 0.000001799 0.000001927 39 1 -0.000000609 0.000003457 0.000000812 40 1 0.000000169 -0.000001182 -0.000000193 41 1 -0.000000739 0.000004306 0.000000967 42 1 0.000000621 -0.000002949 0.000003789 43 1 0.000000711 -0.000004482 -0.000002363 44 1 -0.000000134 0.000001659 0.000006699 45 1 0.000000503 -0.000003109 -0.000002726 46 1 -0.000000310 0.000001667 -0.000000478 47 1 0.000000267 -0.000001872 -0.000002226 48 1 -0.000000527 0.000002939 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000035 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -4.55D-13 DEPred=-7.98D-12 R= 5.70D-02 Trust test= 5.70D-02 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00210 0.00321 0.00325 0.00501 0.00602 Eigenvalues --- 0.00845 0.00931 0.01196 0.01407 0.01503 Eigenvalues --- 0.01690 0.01843 0.01920 0.02089 0.02103 Eigenvalues --- 0.02149 0.02160 0.02174 0.02196 0.02203 Eigenvalues --- 0.02212 0.02214 0.02216 0.02236 0.02252 Eigenvalues --- 0.02260 0.02277 0.02288 0.02319 0.02479 Eigenvalues --- 0.02512 0.02550 0.02745 0.03001 0.03893 Eigenvalues --- 0.04936 0.05149 0.05289 0.05562 0.05609 Eigenvalues --- 0.05688 0.06032 0.06413 0.06540 0.07031 Eigenvalues --- 0.07697 0.08370 0.08480 0.09342 0.12382 Eigenvalues --- 0.14629 0.15200 0.15518 0.15942 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16006 Eigenvalues --- 0.16028 0.16061 0.16138 0.16413 0.17113 Eigenvalues --- 0.17498 0.19610 0.20252 0.21958 0.22236 Eigenvalues --- 0.22797 0.22958 0.23238 0.23831 0.24023 Eigenvalues --- 0.24164 0.24728 0.24840 0.24990 0.25073 Eigenvalues --- 0.25289 0.25758 0.25883 0.26485 0.27220 Eigenvalues --- 0.28265 0.28910 0.29524 0.30600 0.31920 Eigenvalues --- 0.32552 0.32919 0.33242 0.34513 0.34525 Eigenvalues --- 0.34549 0.34652 0.34775 0.34884 0.35063 Eigenvalues --- 0.35447 0.35488 0.35527 0.35574 0.35653 Eigenvalues --- 0.35734 0.35760 0.35986 0.36065 0.36190 Eigenvalues --- 0.36318 0.40165 0.41636 0.42013 0.42654 Eigenvalues --- 0.43183 0.43619 0.44152 0.45911 0.46165 Eigenvalues --- 0.46528 0.46883 0.47528 0.47655 0.47821 Eigenvalues --- 0.48255 0.49014 0.49790 0.50124 0.51973 Eigenvalues --- 0.52629 0.53634 0.54844 0.56374 0.61036 Eigenvalues --- 0.64866 0.66052 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.48732284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09996621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.11080 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 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0.00000 1.20355 D48 -3.07217 -0.00000 0.00000 0.00001 0.00001 -3.07216 D49 0.06284 -0.00000 0.00000 0.00001 0.00001 0.06285 D50 1.14810 0.00000 0.00000 0.00001 0.00001 1.14811 D51 -2.00009 0.00000 0.00000 0.00001 0.00001 -2.00007 D52 -0.97061 0.00000 0.00000 0.00001 0.00001 -0.97060 D53 2.16439 0.00000 0.00000 0.00001 0.00001 2.16440 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07272 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92984 -0.00000 0.00000 -0.00001 -0.00001 1.92983 D64 -1.22261 -0.00000 0.00000 -0.00001 -0.00001 -1.22262 D65 -2.17094 -0.00000 0.00000 -0.00001 -0.00001 -2.17094 D66 0.95980 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0.00000 0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92616 -0.00000 0.00000 -0.00005 -0.00005 -2.92621 D90 0.21705 -0.00000 0.00000 -0.00005 -0.00005 0.21699 D91 0.23006 -0.00000 0.00000 -0.00005 -0.00005 0.23000 D92 -2.90992 -0.00000 0.00000 -0.00005 -0.00005 -2.90997 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.672965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700266 2.596329 2 9 0 -3.549663 -1.002001 1.765913 3 9 0 -6.991687 -0.957355 -1.399738 4 8 0 -0.814810 0.237191 -1.265031 5 7 0 -2.120116 2.019276 0.700934 6 7 0 1.556025 -1.052319 0.249753 7 7 0 -1.849534 2.725940 -0.421265 8 7 0 -3.659737 3.572192 0.623203 9 7 0 8.633991 0.988746 -1.670971 10 6 0 -1.514324 -0.222074 -0.134158 11 6 0 -0.878578 -1.580385 0.289267 12 6 0 -1.368064 0.817732 1.004623 13 6 0 -2.998790 -0.433052 -0.467717 14 6 0 -0.819054 -2.561668 -0.885893 15 6 0 0.489752 -1.407738 0.898004 16 6 0 -3.943013 -0.807272 0.486954 17 6 0 -3.470914 -0.246525 -1.766914 18 6 0 2.659373 -0.983853 1.074636 19 6 0 -5.286035 -0.989784 0.207514 20 6 0 -4.810007 -0.418960 -2.100423 21 6 0 -3.204871 2.529812 1.300457 22 6 0 2.418029 -1.299646 2.383135 23 6 0 -5.695230 -0.787693 -1.101150 24 6 0 3.954498 -0.573914 0.498161 25 6 0 -2.799923 3.644694 -0.422034 26 6 0 5.152635 -0.726694 1.207165 27 6 0 3.991156 -0.017127 -0.786164 28 6 0 6.358193 -0.324406 0.655392 29 6 0 5.191289 0.386663 -1.349560 30 6 0 6.380417 0.235360 -0.627558 31 6 0 7.626707 0.651721 -1.204687 32 1 0 -1.529841 -1.997153 1.062295 33 1 0 -0.314041 1.082039 1.108801 34 1 0 -1.736537 0.429512 1.952996 35 1 0 -0.160762 -2.178915 -1.666567 36 1 0 -1.815330 -2.714731 -1.307434 37 1 0 -0.436294 -3.526742 -0.545867 38 1 0 -1.013353 1.183857 -1.365582 39 1 0 -2.758262 0.035216 -2.532147 40 1 0 -5.982870 -1.277178 0.984371 41 1 0 -5.163845 -0.271723 -3.113469 42 1 0 -3.614394 2.120742 2.212625 43 1 0 3.102978 -1.306413 3.217976 44 1 0 -2.867349 4.390609 -1.200730 45 1 0 5.153023 -1.174093 2.194803 46 1 0 3.064978 0.097289 -1.336596 47 1 0 7.281094 -0.447505 1.210432 48 1 0 5.211041 0.819409 -2.343309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599495 4.266338 6.292765 0.000000 5 N 5.073813 3.507976 6.083203 2.957138 0.000000 6 N 2.560102 5.326286 8.705930 3.094877 4.811681 7 N 5.960358 4.644537 6.400454 2.824264 1.353484 8 N 7.159493 4.716052 5.975867 4.772973 2.188156 9 N 9.347889 12.814706 15.748736 9.487332 11.060685 10 C 3.850941 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392382 3.829940 12 C 3.663061 2.941150 6.368440 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920818 4.113498 6.398379 2.824425 5.019544 15 C 1.744963 4.151477 7.839285 3.014365 4.312154 16 C 5.234454 1.352176 3.588390 3.734436 3.370180 17 C 6.251618 3.613560 3.610532 2.746044 3.612309 18 C 2.534284 6.247426 9.963242 4.362905 5.657027 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134007 4.585641 21 C 5.943227 3.578998 5.813034 4.189300 1.340437 22 C 1.715500 6.006904 10.147415 5.110991 5.868543 23 C 7.498079 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622525 11.116115 5.149081 6.608077 25 C 7.097754 5.190472 6.301242 4.032666 2.089301 26 C 4.705409 8.724562 12.423112 6.530791 7.790348 27 C 4.969010 8.021660 11.040078 4.836455 6.611054 28 C 6.079410 9.992898 13.521963 7.446838 8.796400 29 C 6.287239 9.382900 12.256990 6.008553 7.767020 30 C 6.759309 10.289133 13.447379 7.223411 8.786712 31 C 8.190312 11.682059 14.707978 8.451904 10.025076 32 H 2.775152 2.359044 6.080670 3.304544 4.075623 33 H 3.333971 3.904391 7.419087 2.568972 2.075253 34 H 3.346750 2.317683 6.385987 3.352949 2.059646 35 H 4.388156 4.965048 6.944418 2.535069 5.202781 36 H 4.787442 3.922603 5.467317 3.117159 5.151432 37 H 3.827435 4.627279 7.092532 3.850671 5.928582 38 H 5.212737 4.584441 6.350309 0.972474 2.488641 39 H 6.458868 4.491710 4.493265 2.328816 3.846626 40 H 6.949305 2.570414 2.608443 5.836263 5.086041 41 H 8.353301 5.191075 2.597685 4.752875 5.390976 42 H 5.823619 3.155196 5.824943 4.845568 2.127998 43 H 2.452357 6.816068 11.106187 6.150539 6.684042 44 H 8.043663 6.192476 6.756514 4.633350 3.130160 45 H 4.439002 8.714947 12.667346 7.041107 8.082561 46 H 4.898494 7.388334 10.112011 3.882969 5.893281 47 H 6.779918 10.859158 14.518443 8.493549 9.732797 48 H 7.108315 9.846481 12.367449 6.149190 8.028260 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980670 2.254749 0.000000 9 N 7.612669 10.699715 12.770011 0.000000 10 C 3.203707 2.980869 4.424122 10.335191 0.000000 11 C 2.491527 4.471246 5.864760 10.046489 1.558355 12 C 3.552072 2.430273 3.603373 10.355151 1.549004 13 C 4.652376 3.361871 4.203444 11.780957 1.536038 14 C 3.034605 5.407084 6.926116 10.128270 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509604 4.206079 4.390731 12.886557 2.574251 17 C 5.475981 3.643514 4.508982 12.168148 2.548477 18 C 1.379310 6.027481 7.803365 6.864806 4.411489 19 C 6.842476 5.100148 4.860995 14.184866 3.864185 20 C 6.815485 4.634044 4.966946 13.524317 3.842719 21 C 6.049940 2.199939 1.323682 12.302965 3.533971 22 C 2.314203 6.502467 7.985700 7.765997 4.791797 23 C 7.380764 5.253307 5.111284 14.450157 4.328392 24 C 2.458302 6.739522 8.670779 5.389313 5.516487 25 C 6.441080 1.321873 1.355382 11.804588 4.085037 26 C 3.736077 7.975139 9.822390 4.831795 6.819247 27 C 2.841585 6.463066 8.567712 4.832244 5.547740 28 C 4.873933 8.822165 10.749114 3.509358 7.912673 29 C 4.224171 7.477108 9.611455 3.509702 6.842003 30 C 5.069768 8.601026 10.653805 2.595168 7.923360 31 C 6.470883 9.732177 11.800600 1.160012 9.244890 32 H 3.327988 4.960923 5.978868 10.940284 2.140712 33 H 2.964894 2.720524 4.198851 9.370331 2.164795 34 H 3.992221 3.305066 3.917076 10.999715 2.197762 35 H 2.808711 5.334822 7.110633 9.347822 2.830129 36 H 4.068719 5.512473 6.830417 11.092169 2.771374 37 H 3.274923 6.411615 7.883666 10.194389 3.500355 38 H 3.769814 1.992223 4.082005 9.654149 1.934946 39 H 5.247359 3.538588 4.824841 11.464479 2.713656 40 H 7.577939 5.923278 5.389228 15.027903 4.725702 41 H 7.554949 5.217145 5.567831 13.930179 4.711450 42 H 6.376082 3.227750 2.152911 12.899096 3.925109 43 H 3.356780 7.350599 8.733152 7.730567 5.807932 44 H 7.162095 2.101104 2.150446 12.003109 4.923931 45 H 4.091019 8.431480 10.132220 5.633757 7.126283 46 H 2.472861 5.648014 7.819051 5.649815 4.745298 47 H 5.836532 9.803139 11.670672 3.492225 8.900456 48 H 4.856591 7.561801 9.750319 3.492463 7.155108 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836891 4.492096 17 C 3.567530 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412580 5.890420 4.293324 2.217687 19 C 4.447603 4.387824 2.448954 4.860069 5.831910 20 C 4.745067 4.797676 2.438531 4.689774 6.168929 21 C 4.829893 2.528359 3.456512 6.032861 5.414472 22 C 3.915445 4.551711 6.182254 4.770529 2.436298 23 C 5.075605 5.073070 2.792454 5.193305 6.529554 24 C 4.941178 5.524748 7.021465 5.352903 3.586029 25 C 5.612394 3.475239 4.082848 6.531304 6.171834 26 C 6.160102 6.704162 8.326896 6.588558 4.722487 27 C 5.226340 5.711843 7.009547 5.442679 4.126748 28 C 7.354073 7.818023 9.424772 7.674228 5.972527 29 C 6.587740 6.982343 8.278103 6.710579 5.511431 30 C 7.538601 7.939908 9.404353 7.728033 6.302940 31 C 8.919308 9.263612 10.706122 9.042034 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863067 4.224716 3.073249 35 H 2.167668 4.191984 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424406 2.713395 3.781112 3.754932 39 H 3.755497 3.879913 2.130493 3.635173 4.939397 40 H 5.160320 5.068086 3.424301 5.640283 6.474515 41 H 5.626253 5.705572 3.422498 5.392880 7.024643 42 H 4.988220 2.864106 3.753008 6.272137 5.569778 43 H 4.950271 5.422281 7.181829 5.813755 3.495924 44 H 6.467462 4.458350 4.880808 7.254570 7.021085 45 H 6.338481 6.921593 8.607567 6.861614 4.845861 46 H 4.583629 5.064801 6.148618 4.728519 3.726974 47 H 8.289282 8.743632 10.415969 8.629986 6.866002 48 H 7.054993 7.381956 8.513979 7.065252 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796946 0.000000 19 C 1.383873 2.783067 7.992587 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513228 4.145792 6.840044 4.232413 4.778881 22 C 6.655883 7.280907 1.367531 8.011363 8.551163 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900966 7.770102 1.475710 9.254451 9.142931 25 C 4.685394 4.171392 7.312139 5.296742 4.834326 26 C 9.124473 9.134621 2.509990 10.489726 10.501861 27 C 8.074416 7.529739 2.484106 9.380817 8.907817 28 C 10.313893 10.123487 3.780464 11.671820 11.503571 29 C 9.393282 8.695336 3.763727 10.681452 10.061747 30 C 10.435633 9.928699 4.269674 11.760290 11.305886 31 C 11.783409 11.148100 5.704807 13.093042 12.514813 32 H 2.751406 3.851868 4.310040 3.981763 4.822133 33 H 4.138312 4.472210 3.620811 5.461272 5.724144 34 H 2.923602 4.159666 4.700335 4.202386 5.157163 35 H 4.563385 3.834228 4.110417 5.585216 4.990105 36 H 3.374205 3.007345 5.356600 4.161286 3.855838 37 H 4.556239 4.632461 4.321513 5.524828 5.586082 38 H 3.997423 2.871700 4.913507 5.045310 4.186118 39 H 3.350879 1.082974 6.587728 3.866006 2.145301 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163299 8.902252 3.399921 1.083116 42 H 3.414557 4.632631 7.091805 4.060816 5.146063 43 H 7.573217 8.317965 2.212405 8.918446 9.575399 44 H 5.569856 4.710399 8.037835 6.064802 5.264534 45 H 9.262244 9.535610 2.740301 10.628133 10.875713 46 H 7.297637 6.559060 2.673466 8.561858 7.928766 47 H 11.253152 11.158434 4.654719 12.618741 12.536239 48 H 9.718703 8.766116 4.630887 10.953013 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793270 8.844620 0.000000 24 C 7.844320 2.537824 9.783698 0.000000 25 C 2.091393 7.716377 5.337608 8.016583 0.000000 26 C 8.970031 3.031378 11.090907 1.400558 9.219897 27 C 7.913514 3.763514 9.722092 1.400302 7.724006 28 C 10.000744 4.411472 12.189549 2.421720 10.039208 29 C 9.061523 4.946476 10.952494 2.422072 8.679547 30 C 10.042884 5.207787 12.128157 2.794146 9.795123 31 C 11.275019 6.618960 13.399875 4.229302 10.875892 32 H 4.832790 4.220996 4.847036 5.694017 5.970492 33 H 3.238777 3.841946 6.110399 4.619035 3.884619 34 H 2.644441 4.520555 5.145935 5.959135 4.136297 35 H 6.343654 4.880918 5.734591 4.919089 6.513712 36 H 6.019730 5.791725 4.337010 6.413593 6.495817 37 H 6.910556 4.656841 5.955430 5.393352 7.551925 38 H 3.704337 5.656416 5.086934 5.589530 3.183996 39 H 4.594706 7.261944 3.369082 7.390193 4.181224 40 H 4.723384 8.516580 2.161418 9.974079 6.027765 41 H 5.582913 9.420939 2.144300 9.812205 5.307567 42 H 1.080323 6.936732 4.875446 8.215150 3.150750 43 H 7.627743 1.079889 9.814906 2.942624 8.520995 44 H 3.135670 8.553262 5.900986 8.606411 1.080418 45 H 9.185486 2.744344 11.344479 2.162237 9.660118 46 H 7.223727 4.025713 8.807944 2.146646 6.915024 47 H 10.900825 5.074522 13.184996 3.404343 11.001724 48 H 9.328992 5.884776 11.093805 3.405026 8.709137 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073707 7.528161 8.391180 33 H 5.758970 4.830505 6.833914 6.069246 6.967609 34 H 7.025224 6.364664 8.232669 7.674861 8.519501 35 H 6.212847 4.763072 7.164320 5.943663 7.049488 36 H 7.669943 6.423711 8.739154 7.662449 8.737021 37 H 6.492267 5.654861 7.606776 6.901475 7.786375 38 H 6.949004 5.179112 7.790950 6.255667 7.490806 39 H 8.783237 6.971788 9.664341 8.044712 9.337182 40 H 11.151329 10.208022 12.382158 11.535919 12.559337 41 H 11.193956 9.449614 12.122890 10.524906 11.819767 42 H 9.272521 8.450303 10.385386 9.655893 10.560188 43 H 2.929254 4.299332 4.257652 5.299994 5.282689 44 H 9.813505 8.163277 10.525549 8.999743 10.154595 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282081 3.310854 0.000000 34 H 9.883859 2.593217 1.778188 0.000000 35 H 8.298825 3.058448 4.284855 4.731617 0.000000 36 H 10.024750 2.492396 4.744209 4.530218 1.775857 37 H 9.105250 2.474202 4.898340 4.856635 1.774408 38 H 8.657927 4.034869 2.573320 3.479223 3.482203 39 H 10.487602 4.308080 4.508498 4.616914 3.521166 40 H 13.918808 4.511530 6.141418 4.677859 6.460460 41 H 12.965123 5.798284 6.571212 6.156885 5.546328 42 H 11.840541 4.756646 3.631758 2.540475 6.742608 43 H 6.622564 5.156267 4.672188 5.294763 5.939025 44 H 11.140220 6.907511 4.774929 5.187968 7.120481 45 H 4.583584 6.827933 6.013178 7.077856 6.645009 46 H 4.597191 5.590503 4.285728 5.829780 3.961740 47 H 2.675920 8.947397 7.748284 9.090557 8.164320 48 H 2.675821 8.060438 6.520166 8.177965 6.189038 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154560 4.693015 2.392687 0.000000 40 H 4.968633 6.177918 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732906 2.493788 4.298143 42 H 6.245738 7.042988 4.521807 5.253117 4.320202 43 H 6.830259 5.623418 6.644895 8.319736 9.356414 44 H 7.183591 8.308027 3.707794 4.555657 6.826781 45 H 7.949664 6.654825 7.500697 9.294886 11.201958 46 H 5.632558 5.100761 4.220694 5.945025 9.441377 47 H 9.706950 8.492606 8.837140 10.725137 13.291809 48 H 7.933037 7.349301 6.311249 8.010019 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464136 7.607839 0.000000 44 H 5.538032 4.166698 9.360866 0.000000 45 H 11.637430 9.366101 2.295011 10.335468 0.000000 46 H 8.426564 7.829773 4.766125 7.324176 4.295011 47 H 13.175869 11.238859 4.714298 11.498344 2.454710 48 H 10.460496 10.016902 6.315927 8.906140 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555633080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134487988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2336 2228. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000481 -0.000003498 -0.000002391 2 9 0.000000375 -0.000002315 -0.000000337 3 9 -0.000000469 0.000002050 0.000000446 4 8 -0.000000354 0.000001785 0.000000556 5 7 0.000000074 -0.000000933 0.000003412 6 7 -0.000000038 -0.000000523 -0.000001517 7 7 -0.000000055 0.000000537 0.000004124 8 7 0.000000354 -0.000000839 0.000005644 9 7 -0.000000492 0.000001916 -0.000000556 10 6 -0.000000020 0.000000156 0.000000328 11 6 0.000000095 -0.000000383 -0.000001785 12 6 0.000000333 -0.000001365 0.000001384 13 6 -0.000000174 0.000000676 0.000000323 14 6 -0.000000286 0.000001148 -0.000003140 15 6 0.000000247 -0.000001221 -0.000001921 16 6 0.000000342 -0.000000516 -0.000000042 17 6 -0.000000513 0.000002498 0.000000515 18 6 0.000000289 -0.000001392 -0.000001755 19 6 -0.000000249 -0.000000151 -0.000000158 20 6 -0.000000449 0.000002908 0.000000686 21 6 0.000000516 -0.000001691 0.000004298 22 6 0.000000593 -0.000003396 -0.000002266 23 6 -0.000000079 0.000001589 0.000000643 24 6 0.000000120 -0.000000870 -0.000001625 25 6 0.000000010 0.000000715 0.000005806 26 6 0.000000246 -0.000001718 -0.000002177 27 6 -0.000000183 0.000000879 -0.000000828 28 6 0.000000052 -0.000001102 -0.000001925 29 6 -0.000000262 0.000001592 -0.000000492 30 6 -0.000000147 0.000000604 -0.000001048 31 6 -0.000000065 0.000001438 -0.000000915 32 1 0.000000230 -0.000001474 -0.000002157 33 1 0.000000310 -0.000001501 0.000001647 34 1 0.000000452 -0.000002621 0.000001102 35 1 -0.000000466 0.000002208 -0.000002742 36 1 -0.000000406 0.000001759 -0.000003114 37 1 -0.000000213 0.000000694 -0.000004538 38 1 -0.000000239 0.000001853 0.000001964 39 1 -0.000000551 0.000003455 0.000000852 40 1 0.000000257 -0.000001179 -0.000000139 41 1 -0.000000746 0.000004297 0.000001007 42 1 0.000000537 -0.000002884 0.000003867 43 1 0.000000763 -0.000004453 -0.000002392 44 1 -0.000000173 0.000001663 0.000006717 45 1 0.000000498 -0.000003196 -0.000002647 46 1 -0.000000317 0.000001698 -0.000000473 47 1 0.000000299 -0.000001900 -0.000002224 48 1 -0.000000525 0.000003005 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000049 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= -6.14D-11 DEPred=-1.67D-11 R= 3.67D+00 Trust test= 3.67D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00161 0.00321 0.00359 0.00501 0.00604 Eigenvalues --- 0.00841 0.00932 0.01182 0.01406 0.01503 Eigenvalues --- 0.01697 0.01846 0.01921 0.02090 0.02103 Eigenvalues --- 0.02149 0.02158 0.02172 0.02196 0.02204 Eigenvalues --- 0.02211 0.02215 0.02216 0.02237 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02321 0.02473 Eigenvalues --- 0.02512 0.02552 0.02737 0.03046 0.03892 Eigenvalues --- 0.04938 0.05147 0.05292 0.05553 0.05610 Eigenvalues --- 0.05691 0.06048 0.06431 0.06542 0.07010 Eigenvalues --- 0.07690 0.08369 0.08510 0.09342 0.12381 Eigenvalues --- 0.14641 0.15199 0.15537 0.15946 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16028 0.16070 0.16148 0.16405 0.17116 Eigenvalues --- 0.17489 0.19594 0.20342 0.21962 0.22253 Eigenvalues --- 0.22804 0.22947 0.23273 0.23846 0.24075 Eigenvalues --- 0.24158 0.24742 0.24827 0.25002 0.25080 Eigenvalues --- 0.25291 0.25754 0.25888 0.26472 0.27195 Eigenvalues --- 0.28285 0.28861 0.29534 0.30657 0.31911 Eigenvalues --- 0.32538 0.32981 0.33373 0.34515 0.34520 Eigenvalues --- 0.34561 0.34663 0.34822 0.34921 0.35070 Eigenvalues --- 0.35467 0.35489 0.35534 0.35575 0.35655 Eigenvalues --- 0.35737 0.35761 0.35990 0.36069 0.36209 Eigenvalues --- 0.36335 0.40184 0.41704 0.42019 0.42652 Eigenvalues --- 0.43228 0.43622 0.44199 0.45888 0.46241 Eigenvalues --- 0.46529 0.46890 0.47559 0.47689 0.47832 Eigenvalues --- 0.48265 0.49033 0.49824 0.50160 0.52040 Eigenvalues --- 0.52611 0.53626 0.54882 0.56370 0.61058 Eigenvalues --- 0.64889 0.66075 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.73658707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61165055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84359 -0.00000 0.00000 0.00000 0.00000 -2.84358 D6 -0.75781 0.00000 0.00000 0.00000 0.00000 -0.75781 D7 1.35526 -0.00000 0.00000 0.00000 0.00000 1.35527 D8 3.03749 0.00000 0.00000 0.00000 0.00000 3.03749 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D11 1.05868 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0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.087492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700282 2.596331 2 9 0 -3.549656 -1.001980 1.765926 3 9 0 -6.991695 -0.957357 -1.399709 4 8 0 -0.814813 0.237166 -1.265047 5 7 0 -2.120101 2.019279 0.700902 6 7 0 1.556021 -1.052321 0.249757 7 7 0 -1.849521 2.725927 -0.421307 8 7 0 -3.659711 3.572207 0.623162 9 7 0 8.633980 0.988793 -1.670946 10 6 0 -1.514323 -0.222083 -0.134165 11 6 0 -0.878581 -1.580392 0.289273 12 6 0 -1.368053 0.817736 1.004603 13 6 0 -2.998792 -0.433059 -0.467714 14 6 0 -0.819061 -2.561686 -0.885878 15 6 0 0.489750 -1.407745 0.898008 16 6 0 -3.943011 -0.807264 0.486966 17 6 0 -3.470921 -0.246545 -1.766911 18 6 0 2.659371 -0.983860 1.074638 19 6 0 -5.286036 -0.989774 0.207535 20 6 0 -4.810016 -0.418979 -2.100411 21 6 0 -3.204848 2.529832 1.300426 22 6 0 2.418030 -1.299662 2.383135 23 6 0 -5.695237 -0.787696 -1.101129 24 6 0 3.954493 -0.573913 0.498166 25 6 0 -2.799902 3.644689 -0.422082 26 6 0 5.152641 -0.726772 1.207136 27 6 0 3.991139 -0.017037 -0.786121 28 6 0 6.358197 -0.324473 0.655367 29 6 0 5.191270 0.386766 -1.349511 30 6 0 6.380409 0.235384 -0.627543 31 6 0 7.626697 0.651758 -1.204666 32 1 0 -1.529845 -1.997151 1.062306 33 1 0 -0.314029 1.082039 1.108773 34 1 0 -1.736525 0.429529 1.952982 35 1 0 -0.160768 -2.178943 -1.666555 36 1 0 -1.815337 -2.714750 -1.307417 37 1 0 -0.436304 -3.526759 -0.545844 38 1 0 -1.013352 1.183831 -1.365607 39 1 0 -2.758271 0.035184 -2.532150 40 1 0 -5.982868 -1.277155 0.984399 41 1 0 -5.163860 -0.271752 -3.113456 42 1 0 -3.614369 2.120777 2.212602 43 1 0 3.102982 -1.306431 3.217974 44 1 0 -2.867328 4.390595 -1.200787 45 1 0 5.153036 -1.174245 2.194740 46 1 0 3.064952 0.097441 -1.336526 47 1 0 7.281106 -0.447635 1.210379 48 1 0 5.211013 0.819584 -2.343229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599508 4.266339 6.292765 0.000000 5 N 5.073832 3.507978 6.083203 2.957137 0.000000 6 N 2.560103 5.326278 8.705930 3.094877 4.811666 7 N 5.960378 4.644539 6.400454 2.824261 1.353484 8 N 7.159511 4.716058 5.975874 4.772973 2.188156 9 N 9.347886 12.814689 15.748740 9.487328 11.060643 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106398 6.372676 2.392383 3.829941 12 C 3.663079 2.941151 6.368439 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855122 14 C 3.920810 4.113502 6.398383 2.824422 5.019544 15 C 1.744963 4.151472 7.839284 3.014370 4.312153 16 C 5.234453 1.352176 3.588390 3.734436 3.370181 17 C 6.251622 3.613560 3.610532 2.746043 3.612309 18 C 2.534283 6.247417 9.963241 4.362910 5.657020 19 C 6.542919 2.333184 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585641 21 C 5.943245 3.579005 5.813039 4.189300 1.340436 22 C 1.715501 6.006899 10.147414 5.111003 5.868553 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981523 7.622514 11.116114 5.149082 6.608059 25 C 7.097774 5.190476 6.301247 4.032665 2.089301 26 C 4.705410 8.724560 12.423112 6.530801 7.790369 27 C 4.969006 8.021636 11.040078 4.836441 6.610981 28 C 6.079410 9.992893 13.521964 7.446846 8.796408 29 C 6.287235 9.382876 12.256991 6.008540 7.766946 30 C 6.759306 10.289118 13.447380 7.223409 8.786678 31 C 8.190310 11.682043 14.707980 8.451901 10.025038 32 H 2.775149 2.359043 6.080666 3.304544 4.075626 33 H 3.333994 3.904391 7.419087 2.568972 2.075253 34 H 3.346766 2.317682 6.385985 3.352949 2.059646 35 H 4.388149 4.965051 6.944426 2.535067 5.202779 36 H 4.787435 3.922611 5.467324 3.117154 5.151432 37 H 3.827421 4.627283 7.092536 3.850669 5.928582 38 H 5.212752 4.584442 6.350310 0.972474 2.488639 39 H 6.458874 4.491710 4.493266 2.328814 3.846624 40 H 6.949300 2.570413 2.608443 5.836263 5.086042 41 H 8.353303 5.191075 2.597685 4.752875 5.390976 42 H 5.823636 3.155205 5.824949 4.845570 2.127998 43 H 2.452359 6.816064 11.106186 6.150552 6.684056 44 H 8.043683 6.192480 6.756520 4.633348 3.130160 45 H 4.439004 8.714952 12.667344 7.041124 8.082615 46 H 4.898489 7.388300 10.112010 3.882939 5.893161 47 H 6.779919 10.859159 14.518444 8.493562 9.732827 48 H 7.108311 9.846450 12.367451 6.149168 8.028153 6 7 8 9 10 6 N 0.000000 7 N 5.130615 0.000000 8 N 6.980655 2.254749 0.000000 9 N 7.612670 10.699674 12.769957 0.000000 10 C 3.203702 2.980868 4.424124 10.335181 0.000000 11 C 2.491527 4.471246 5.864763 10.046491 1.558355 12 C 3.552058 2.430273 3.603374 10.355119 1.549004 13 C 4.652373 3.361871 4.203448 11.780951 1.536038 14 C 3.034612 5.407082 6.926120 10.128288 2.553860 15 C 1.297494 4.929506 6.487949 8.869691 2.547054 16 C 5.509599 4.206080 4.390737 12.886548 2.574251 17 C 5.475982 3.643512 4.508986 12.168151 2.548477 18 C 1.379310 6.027477 7.803356 6.864805 4.411488 19 C 6.842473 5.100148 4.861002 14.184860 3.864185 20 C 6.815486 4.634043 4.966952 13.524323 3.842719 21 C 6.049926 2.199939 1.323682 12.302915 3.533973 22 C 2.314204 6.502481 7.985709 7.765993 4.791803 23 C 7.380763 5.253307 5.111291 14.450158 4.328392 24 C 2.458302 6.739507 8.670757 5.389313 5.516482 25 C 6.441067 1.321873 1.355381 11.804538 4.085039 26 C 3.736071 7.975163 9.822412 4.831795 6.819252 27 C 2.841594 6.462990 8.567628 4.832244 5.547720 28 C 4.873928 8.822177 10.749123 3.509357 7.912675 29 C 4.224177 7.477030 9.611365 3.509702 6.841984 30 C 5.069769 8.600993 10.653762 2.595168 7.923351 31 C 6.470884 9.732140 11.800550 1.160012 9.244881 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964876 2.720524 4.198850 9.370293 2.164795 34 H 3.992207 3.305066 3.917076 10.999683 2.197762 35 H 2.808718 5.334818 7.110635 9.347843 2.830129 36 H 4.068724 5.512470 6.830422 11.092187 2.771374 37 H 3.274933 6.411613 7.883669 10.194416 3.500355 38 H 3.769809 1.992220 4.082003 9.654133 1.934946 39 H 5.247361 3.538585 4.824843 11.464486 2.713655 40 H 7.577935 5.923279 5.389236 15.027895 4.725701 41 H 7.554952 5.217144 5.567836 13.930190 4.711450 42 H 6.376068 3.227751 2.152911 12.899046 3.925112 43 H 3.356780 7.350617 8.733165 7.730558 5.807939 44 H 7.162083 2.101104 2.150446 12.003058 4.923932 45 H 4.091007 8.431539 10.132283 5.633758 7.126295 46 H 2.472877 5.647886 7.818917 5.649816 4.745264 47 H 5.836526 9.803175 11.670708 3.492224 8.900463 48 H 4.856601 7.561684 9.750187 3.492463 7.155081 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492093 17 C 3.567530 3.638137 1.394850 3.628838 4.912952 18 C 3.672839 4.412573 5.890419 4.293326 2.217686 19 C 4.447603 4.387823 2.448954 4.860074 5.831908 20 C 4.745067 4.797675 2.438531 4.689777 6.168930 21 C 4.829896 2.528359 3.456516 6.032865 5.414471 22 C 3.915445 4.551720 6.182257 4.770525 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524732 7.021463 5.352910 3.586028 25 C 5.612395 3.475239 4.082851 6.531304 6.171834 26 C 6.160095 6.704176 8.326899 6.588538 4.722482 27 C 5.226349 5.711784 7.009535 5.442721 4.126753 28 C 7.354068 7.818028 9.424773 7.674217 5.972523 29 C 6.587748 6.982286 8.278092 6.710619 5.511435 30 C 7.538602 7.939881 9.404349 7.728047 6.302940 31 C 8.919310 9.263582 10.706117 9.042051 7.720027 32 H 1.093349 2.820123 2.635365 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624787 34 H 2.746594 1.088989 2.863065 4.224717 3.073247 35 H 2.167668 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781110 3.754935 39 H 3.755496 3.879912 2.130493 3.635173 4.939400 40 H 5.160320 5.068085 3.424301 5.640289 6.474511 41 H 5.626253 5.705571 3.422498 5.392882 7.024644 42 H 4.988224 2.864107 3.753013 6.272144 5.569776 43 H 4.950272 5.422292 7.181833 5.813750 3.495925 44 H 6.467463 4.458351 4.880811 7.254569 7.021086 45 H 6.338466 6.921634 8.607573 6.861570 4.845851 46 H 4.583645 5.064706 6.148598 4.728594 3.726982 47 H 8.289274 8.743653 10.415974 8.629960 6.865997 48 H 7.055006 7.381877 8.513963 7.065314 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796949 0.000000 19 C 1.383873 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513233 4.145795 6.840035 4.232419 4.778885 22 C 6.655881 7.280912 1.367531 8.011360 8.551166 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770104 1.475710 9.254447 9.142934 25 C 4.685398 4.171395 7.312134 5.296746 4.834330 26 C 9.124473 9.134626 2.509989 10.489725 10.501864 27 C 8.074401 7.529738 2.484105 9.380806 8.907819 28 C 10.313891 10.123491 3.780463 11.671818 11.503575 29 C 9.393267 8.695336 3.763726 10.681442 10.061750 30 C 10.435624 9.928702 4.269672 11.760285 11.305890 31 C 11.783400 11.148103 5.704806 13.093036 12.514818 32 H 2.751403 3.851865 4.310039 3.981760 4.822129 33 H 4.138312 4.472210 3.620802 5.461272 5.724144 34 H 2.923600 4.159664 4.700326 4.202384 5.157161 35 H 4.563390 3.834234 4.110419 5.585222 4.990112 36 H 3.374212 3.007346 5.356601 4.161294 3.855841 37 H 4.556242 4.632463 4.321516 5.524832 5.586084 38 H 3.997423 2.871701 4.913509 5.045311 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414564 4.632636 7.091794 4.060824 5.146068 43 H 7.573216 8.317971 2.212404 8.918444 9.575403 44 H 5.569860 4.710402 8.037831 6.064807 5.264538 45 H 9.262248 9.535614 2.740299 10.628134 10.875714 46 H 7.297614 6.559055 2.673466 8.561843 7.928767 47 H 11.253154 11.158440 4.654718 12.618742 12.536243 48 H 9.718683 8.766114 4.630886 10.953000 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793276 8.844620 0.000000 24 C 7.844299 2.537823 9.783697 0.000000 25 C 2.091393 7.716390 5.337612 8.016565 0.000000 26 C 8.970050 3.031382 11.090908 1.400558 9.219922 27 C 7.913434 3.763507 9.722089 1.400302 7.723924 28 C 10.000750 4.411473 12.189550 2.421720 10.039220 29 C 9.061441 4.946469 10.952492 2.422072 8.679460 30 C 10.042844 5.207783 12.128157 2.794145 9.795085 31 C 11.274973 6.618956 13.399876 4.229301 10.875847 32 H 4.832795 4.220994 4.847032 5.694017 5.970495 33 H 3.238776 3.841958 6.110399 4.619015 3.884619 34 H 2.644441 4.520560 5.145933 5.959118 4.136297 35 H 6.343655 4.880915 5.734598 4.919097 6.513711 36 H 6.019736 5.791722 4.337016 6.413599 6.495818 37 H 6.910560 4.656834 5.955433 5.393363 7.551926 38 H 3.704336 5.656429 5.086936 5.589526 3.183995 39 H 4.594707 7.261951 3.369083 7.390198 4.181225 40 H 4.723390 8.516575 2.161418 9.974072 6.027770 41 H 5.582917 9.420943 2.144300 9.812210 5.307570 42 H 1.080323 6.936737 4.875453 8.215127 3.150750 43 H 7.627753 1.079889 9.814907 2.942620 8.521012 44 H 3.135670 8.553276 5.900991 8.606394 1.080418 45 H 9.185543 2.744354 11.344478 2.162237 9.660181 46 H 7.223603 4.025703 8.807939 2.146646 6.914890 47 H 10.900855 5.074526 13.184998 3.404342 11.001762 48 H 9.328874 5.884767 11.093802 3.405026 8.709006 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149698 8.073702 7.528168 8.391181 33 H 5.758988 4.830430 6.833919 6.069175 6.967576 34 H 7.025235 6.364609 8.232670 7.674806 8.519473 35 H 6.212826 4.763122 7.164307 5.943710 7.049505 36 H 7.669925 6.423750 8.739143 7.662488 8.737035 37 H 6.492239 5.654922 7.606760 6.901533 7.786397 38 H 6.949020 5.179075 7.790960 6.255630 7.490794 39 H 8.783243 6.971792 9.664348 8.044716 9.337188 40 H 11.151326 10.208009 12.382155 11.535906 12.559329 41 H 11.193960 9.449622 12.122896 10.524916 11.819775 42 H 9.272537 8.450227 10.385389 9.655813 10.560147 43 H 2.929262 4.299318 4.257654 5.299980 5.282681 44 H 9.813533 8.163193 10.525564 8.999654 10.154557 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282045 3.310858 0.000000 34 H 9.883829 2.593222 1.778188 0.000000 35 H 8.298844 3.058448 4.284850 4.731616 0.000000 36 H 10.024766 2.492396 4.744208 4.530221 1.775857 37 H 9.105276 2.474202 4.898339 4.856637 1.774408 38 H 8.657913 4.034870 2.573319 3.479222 3.482201 39 H 10.487609 4.308077 4.508497 4.616912 3.521170 40 H 13.918799 4.511527 6.141417 4.677857 6.460466 41 H 12.965134 5.798280 6.571213 6.156883 5.546334 42 H 11.840494 4.756653 3.631757 2.540476 6.742612 43 H 6.622556 5.156267 4.672203 5.294771 5.939021 44 H 11.140174 6.907514 4.774929 5.187968 7.120480 45 H 4.583585 6.827919 6.013230 7.077895 6.644962 46 H 4.597191 5.590516 4.285608 5.829694 3.961832 47 H 2.675919 8.947389 7.748309 9.090575 8.164292 48 H 2.675822 8.060448 6.520068 8.177889 6.189110 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154558 4.693015 2.392688 0.000000 40 H 4.968642 6.177922 6.022879 4.948371 0.000000 41 H 4.521351 6.287884 4.732908 2.493789 4.298143 42 H 6.245748 7.042995 4.521807 5.253120 4.320210 43 H 6.830256 5.623409 6.644910 8.319745 9.356409 44 H 7.183590 8.308027 3.707792 4.555658 6.826786 45 H 7.949621 6.654761 7.500729 9.294890 11.201958 46 H 5.632627 5.100863 4.220623 5.945025 9.441359 47 H 9.706925 8.492570 8.837161 10.725145 13.291808 48 H 7.933097 7.349387 6.311192 8.010023 11.864754 41 42 43 44 45 41 H 0.000000 42 H 6.040862 0.000000 43 H 10.464141 7.607847 0.000000 44 H 5.538036 4.166697 9.360884 0.000000 45 H 11.637430 9.366156 2.295038 10.335535 0.000000 46 H 8.426573 7.829657 4.766106 7.324039 4.295010 47 H 13.175874 11.238886 4.714306 11.498387 2.454712 48 H 10.460509 10.016789 6.315910 8.906003 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558392596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137247540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2336 2228. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000605 -0.000003635 -0.000002371 2 9 0.000000415 -0.000002294 -0.000000363 3 9 -0.000000407 0.000002058 0.000000480 4 8 -0.000000306 0.000001685 0.000000581 5 7 0.000000064 -0.000000825 0.000003421 6 7 -0.000000057 -0.000000354 -0.000001638 7 7 0.000000043 0.000000646 0.000004263 8 7 0.000000359 -0.000000763 0.000005910 9 7 -0.000000416 0.000001930 -0.000000575 10 6 -0.000000047 0.000000161 0.000000210 11 6 -0.000000032 -0.000000245 -0.000001792 12 6 0.000000321 -0.000001409 0.000001527 13 6 -0.000000133 0.000000655 0.000000294 14 6 -0.000000264 0.000001171 -0.000003122 15 6 0.000000259 -0.000001258 -0.000001961 16 6 0.000000201 -0.000000530 -0.000000092 17 6 -0.000000433 0.000002434 0.000000590 18 6 0.000000329 -0.000001624 -0.000001821 19 6 -0.000000084 -0.000000164 -0.000000038 20 6 -0.000000471 0.000002940 0.000000695 21 6 0.000000395 -0.000001800 0.000004290 22 6 0.000000508 -0.000003276 -0.000002174 23 6 -0.000000209 0.000001585 0.000000525 24 6 0.000000087 -0.000000834 -0.000001610 25 6 0.000000006 0.000000540 0.000005517 26 6 0.000000266 -0.000001826 -0.000002107 27 6 -0.000000213 0.000000910 -0.000000796 28 6 0.000000104 -0.000001094 -0.000001813 29 6 -0.000000268 0.000001607 -0.000000600 30 6 -0.000000135 0.000000618 -0.000001085 31 6 -0.000000148 0.000001422 -0.000000888 32 1 0.000000184 -0.000001415 -0.000002179 33 1 0.000000319 -0.000001523 0.000001653 34 1 0.000000469 -0.000002608 0.000001109 35 1 -0.000000459 0.000002208 -0.000002760 36 1 -0.000000382 0.000001774 -0.000003097 37 1 -0.000000218 0.000000699 -0.000004521 38 1 -0.000000261 0.000001851 0.000001931 39 1 -0.000000579 0.000003460 0.000000845 40 1 0.000000228 -0.000001180 -0.000000160 41 1 -0.000000744 0.000004305 0.000000985 42 1 0.000000589 -0.000002892 0.000003808 43 1 0.000000731 -0.000004434 -0.000002367 44 1 -0.000000156 0.000001694 0.000006693 45 1 0.000000493 -0.000003089 -0.000002657 46 1 -0.000000321 0.000001634 -0.000000509 47 1 0.000000289 -0.000001844 -0.000002194 48 1 -0.000000522 0.000002929 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= 5.55D-11 DEPred=-2.09D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00206 0.00319 0.00353 0.00492 0.00603 Eigenvalues --- 0.00840 0.00929 0.01184 0.01422 0.01500 Eigenvalues --- 0.01691 0.01844 0.01921 0.02090 0.02103 Eigenvalues --- 0.02150 0.02162 0.02173 0.02197 0.02203 Eigenvalues --- 0.02211 0.02214 0.02215 0.02240 0.02252 Eigenvalues --- 0.02262 0.02277 0.02288 0.02322 0.02476 Eigenvalues --- 0.02512 0.02550 0.02738 0.03029 0.03893 Eigenvalues --- 0.04942 0.05147 0.05292 0.05570 0.05610 Eigenvalues --- 0.05687 0.06035 0.06428 0.06534 0.07025 Eigenvalues --- 0.07686 0.08332 0.08433 0.09342 0.12370 Eigenvalues --- 0.14584 0.15210 0.15550 0.15930 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16026 0.16066 0.16133 0.16426 0.17103 Eigenvalues --- 0.17490 0.19603 0.20251 0.21962 0.22225 Eigenvalues --- 0.22786 0.22912 0.23253 0.23852 0.24038 Eigenvalues --- 0.24137 0.24731 0.24859 0.24994 0.25087 Eigenvalues --- 0.25286 0.25775 0.25869 0.26480 0.27266 Eigenvalues --- 0.28287 0.28895 0.29530 0.30452 0.31894 Eigenvalues --- 0.32531 0.32808 0.33385 0.34513 0.34518 Eigenvalues --- 0.34546 0.34654 0.34802 0.34876 0.35070 Eigenvalues --- 0.35436 0.35488 0.35529 0.35578 0.35654 Eigenvalues --- 0.35737 0.35756 0.35988 0.36064 0.36173 Eigenvalues --- 0.36362 0.40172 0.41605 0.42022 0.42649 Eigenvalues --- 0.43192 0.43617 0.44154 0.45911 0.46201 Eigenvalues --- 0.46530 0.46874 0.47551 0.47681 0.47824 Eigenvalues --- 0.48290 0.49044 0.49830 0.50087 0.52016 Eigenvalues --- 0.52604 0.53615 0.54852 0.56366 0.61091 Eigenvalues --- 0.64828 0.66139 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.35078489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05626674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.734687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700275 2.596326 2 9 0 -3.549663 -1.001990 1.765915 3 9 0 -6.991688 -0.957353 -1.399736 4 8 0 -0.814810 0.237188 -1.265035 5 7 0 -2.120111 2.019276 0.700933 6 7 0 1.556024 -1.052320 0.249753 7 7 0 -1.849533 2.725938 -0.421267 8 7 0 -3.659731 3.572194 0.623208 9 7 0 8.633988 0.988755 -1.670967 10 6 0 -1.514323 -0.222075 -0.134161 11 6 0 -0.878579 -1.580387 0.289265 12 6 0 -1.368059 0.817731 1.004620 13 6 0 -2.998790 -0.433052 -0.467717 14 6 0 -0.819056 -2.561670 -0.885895 15 6 0 0.489751 -1.407742 0.898002 16 6 0 -3.943014 -0.807266 0.486956 17 6 0 -3.470914 -0.246529 -1.766915 18 6 0 2.659372 -0.983856 1.074635 19 6 0 -5.286036 -0.989777 0.207516 20 6 0 -4.810007 -0.418964 -2.100423 21 6 0 -3.204863 2.529813 1.300461 22 6 0 2.418027 -1.299653 2.383133 23 6 0 -5.695231 -0.787691 -1.101148 24 6 0 3.954496 -0.573914 0.498161 25 6 0 -2.799921 3.644693 -0.422034 26 6 0 5.152633 -0.726691 1.207167 27 6 0 3.991154 -0.017128 -0.786164 28 6 0 6.358191 -0.324401 0.655395 29 6 0 5.191287 0.386664 -1.349559 30 6 0 6.380415 0.235364 -0.627556 31 6 0 7.626704 0.651728 -1.204684 32 1 0 -1.529843 -1.997154 1.062293 33 1 0 -0.314035 1.082037 1.108794 34 1 0 -1.736530 0.429512 1.952994 35 1 0 -0.160761 -2.178919 -1.666568 36 1 0 -1.815331 -2.714731 -1.307437 37 1 0 -0.436298 -3.526745 -0.545868 38 1 0 -1.013355 1.183853 -1.365588 39 1 0 -2.758262 0.035208 -2.532149 40 1 0 -5.982871 -1.277166 0.984375 41 1 0 -5.163846 -0.271731 -3.113469 42 1 0 -3.614382 2.120745 2.212631 43 1 0 3.102977 -1.306422 3.217974 44 1 0 -2.867349 4.390608 -1.200730 45 1 0 5.153021 -1.174089 2.194805 46 1 0 3.064977 0.097286 -1.336596 47 1 0 7.281091 -0.447498 1.210435 48 1 0 5.211039 0.819410 -2.343308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073816 3.507970 6.083205 2.957139 0.000000 6 N 2.560102 5.326286 8.705929 3.094877 4.811676 7 N 5.960363 4.644530 6.400452 2.824265 1.353483 8 N 7.159494 4.716043 5.975871 4.772976 2.188156 9 N 9.347889 12.814702 15.748735 9.487330 11.060675 10 C 3.850943 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106402 6.372676 2.392382 3.829940 12 C 3.663063 2.941148 6.368442 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920816 4.113504 6.398379 2.824424 5.019545 15 C 1.744963 4.151479 7.839284 3.014366 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370178 17 C 6.251617 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247425 9.963241 4.362906 5.657023 19 C 6.542921 2.333184 2.343834 4.864741 4.395559 20 C 7.400458 4.108158 2.353839 4.134007 4.585646 21 C 5.943227 3.578990 5.813040 4.189302 1.340437 22 C 1.715500 6.006904 10.147414 5.110993 5.868542 23 C 7.498078 3.587400 1.341171 4.989564 4.889585 24 C 3.981524 7.622523 11.116114 5.149081 6.608071 25 C 7.097758 5.190463 6.301241 4.032668 2.089301 26 C 4.705409 8.724561 12.423111 6.530791 7.790341 27 C 4.969010 8.021658 11.040077 4.836454 6.611048 28 C 6.079410 9.992896 13.521962 7.446837 8.796391 29 C 6.287239 9.382897 12.256989 6.008551 7.767012 30 C 6.759309 10.289131 13.447378 7.223409 8.786704 31 C 8.190313 11.682056 14.707976 8.451902 10.025067 32 H 2.775152 2.359049 6.080668 3.304544 4.075623 33 H 3.333977 3.904391 7.419089 2.568970 2.075253 34 H 3.346749 2.317682 6.385991 3.352949 2.059646 35 H 4.388153 4.965054 6.944421 2.535070 5.202782 36 H 4.787441 3.922612 5.467318 3.117157 5.151432 37 H 3.827432 4.627286 7.092531 3.850671 5.928582 38 H 5.212742 4.584439 6.350306 0.972474 2.488643 39 H 6.458867 4.491710 4.493266 2.328815 3.846632 40 H 6.949305 2.570414 2.608443 5.836263 5.086038 41 H 8.353300 5.191075 2.597685 4.752875 5.390982 42 H 5.823617 3.155189 5.824952 4.845570 2.127998 43 H 2.452357 6.816067 11.106185 6.150541 6.684041 44 H 8.043668 6.192467 6.756512 4.633352 3.130160 45 H 4.439002 8.714946 12.667346 7.041108 8.082554 46 H 4.898494 7.388332 10.112010 3.882968 5.893276 47 H 6.779918 10.859156 14.518442 8.493548 9.732788 48 H 7.108315 9.846478 12.367448 6.149188 8.028253 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980666 2.254749 0.000000 9 N 7.612669 10.699709 12.770001 0.000000 10 C 3.203705 2.980869 4.424122 10.335188 0.000000 11 C 2.491527 4.471246 5.864760 10.046488 1.558355 12 C 3.552067 2.430273 3.603373 10.355142 1.549004 13 C 4.652375 3.361869 4.203445 11.780954 1.536038 14 C 3.034606 5.407085 6.926118 10.128272 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547053 16 C 5.509603 4.206074 4.390727 12.886555 2.574252 17 C 5.475980 3.643516 4.508990 12.168147 2.548477 18 C 1.379310 6.027481 7.803361 6.864806 4.411489 19 C 6.842476 5.100143 4.860993 14.184864 3.864185 20 C 6.815484 4.634046 4.966955 13.524316 3.842719 21 C 6.049935 2.199939 1.323682 12.302953 3.533972 22 C 2.314203 6.502470 7.985698 7.765997 4.791798 23 C 7.380763 5.253306 5.111288 14.450155 4.328392 24 C 2.458302 6.739520 8.670773 5.389313 5.516485 25 C 6.441078 1.321873 1.355382 11.804580 4.085037 26 C 3.736078 7.975136 9.822382 4.831795 6.819245 27 C 2.841585 6.463064 8.567707 4.832244 5.547738 28 C 4.873933 8.822160 10.749104 3.509357 7.912670 29 C 4.224170 7.477104 9.611448 3.509702 6.842000 30 C 5.069768 8.601021 10.653796 2.595168 7.923357 31 C 6.470883 9.732172 11.800590 1.160012 9.244887 32 H 3.327988 4.960922 5.978867 10.940284 2.140712 33 H 2.964887 2.720525 4.198852 9.370320 2.164795 34 H 3.992213 3.305066 3.917076 10.999704 2.197762 35 H 2.808712 5.334824 7.110637 9.347824 2.830131 36 H 4.068720 5.512472 6.830419 11.092170 2.771374 37 H 3.274926 6.411615 7.883666 10.194395 3.500355 38 H 3.769815 1.992225 4.082007 9.654147 1.934946 39 H 5.247357 3.538593 4.824852 11.464478 2.713655 40 H 7.577939 5.923273 5.389223 15.027901 4.725702 41 H 7.554947 5.217148 5.567843 13.930178 4.711450 42 H 6.376075 3.227750 2.152911 12.899082 3.925110 43 H 3.356780 7.350603 8.733151 7.730567 5.807932 44 H 7.162094 2.101103 2.150446 12.003103 4.923931 45 H 4.091020 8.431477 10.132211 5.633757 7.126282 46 H 2.472859 5.648013 7.819048 5.649815 4.745295 47 H 5.836533 9.803135 11.670661 3.492224 8.900453 48 H 4.856591 7.561797 9.750312 3.492464 7.155105 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900958 3.871063 2.495358 0.000000 16 C 3.166632 3.088525 1.393913 3.836895 4.492097 17 C 3.567528 3.638140 1.394850 3.628833 4.912949 18 C 3.672840 4.412575 5.890419 4.293324 2.217687 19 C 4.447604 4.387824 2.448954 4.860073 5.831910 20 C 4.745065 4.797678 2.438531 4.689772 6.168928 21 C 4.829893 2.528358 3.456514 6.032863 5.414470 22 C 3.915445 4.551710 6.182254 4.770528 2.436298 23 C 5.075604 5.073072 2.792454 5.193306 6.529554 24 C 4.941178 5.524742 7.021464 5.352904 3.586029 25 C 5.612394 3.475239 4.082847 6.531305 6.171834 26 C 6.160102 6.704155 8.326894 6.588560 4.722487 27 C 5.226339 5.711835 7.009545 5.442679 4.126748 28 C 7.354073 7.818015 9.424770 7.674231 5.972527 29 C 6.587739 6.982335 8.278101 6.710580 5.511431 30 C 7.538601 7.939899 9.404351 7.728034 6.302940 31 C 8.919308 9.263603 10.706120 9.042036 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624786 34 H 2.746592 1.088989 2.863069 4.224716 3.073245 35 H 2.167668 4.191984 3.541144 1.090550 2.755885 36 H 2.171105 4.245462 2.704028 1.092561 3.447547 37 H 2.163647 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424407 2.713393 3.781111 3.754935 39 H 3.755493 3.879916 2.130493 3.635168 4.939396 40 H 5.160322 5.068086 3.424301 5.640288 6.474515 41 H 5.626250 5.705575 3.422498 5.392876 7.024641 42 H 4.988220 2.864106 3.753012 6.272139 5.569774 43 H 4.950271 5.422280 7.181829 5.813753 3.495924 44 H 6.467462 4.458351 4.880807 7.254571 7.021087 45 H 6.338482 6.921587 8.607566 6.861617 4.845862 46 H 4.583627 5.064794 6.148616 4.728518 3.726973 47 H 8.289283 8.743624 10.415967 8.629988 6.866002 48 H 7.054992 7.381948 8.513977 7.065253 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796946 0.000000 19 C 1.383873 2.783067 7.992586 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513226 4.145800 6.840038 4.232414 4.778890 22 C 6.655883 7.280907 1.367531 8.011362 8.551162 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900964 7.770101 1.475710 9.254450 9.142930 25 C 4.685389 4.171397 7.312138 5.296737 4.834330 26 C 9.124472 9.134620 2.509990 10.489725 10.501860 27 C 8.074414 7.529738 2.484105 9.380815 8.907816 28 C 10.313891 10.123485 3.780464 11.671818 11.503570 29 C 9.393280 8.695335 3.763727 10.681450 10.061746 30 C 10.435631 9.928698 4.269674 11.760288 11.305885 31 C 11.783407 11.148098 5.704807 13.093040 12.514812 32 H 2.751407 3.851865 4.310040 3.981763 4.822130 33 H 4.138313 4.472211 3.620805 5.461273 5.724145 34 H 2.923604 4.159669 4.700327 4.202388 5.157167 35 H 4.563390 3.834229 4.110417 5.585220 4.990106 36 H 3.374211 3.007341 5.356600 4.161291 3.855835 37 H 4.556242 4.632458 4.321515 5.524830 5.586079 38 H 3.997420 2.871698 4.913510 5.045307 4.186116 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865454 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902251 3.399921 1.083116 42 H 3.414557 4.632640 7.091796 4.060820 5.146074 43 H 7.573216 8.317965 2.212405 8.918445 9.575398 44 H 5.569850 4.710403 8.037836 6.064795 5.264537 45 H 9.262243 9.535609 2.740302 10.628132 10.875713 46 H 7.297635 6.559058 2.673466 8.561857 7.928765 47 H 11.253150 11.158433 4.654719 12.618740 12.536238 48 H 9.718701 8.766115 4.630887 10.953011 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793276 8.844619 0.000000 24 C 7.844312 2.537824 9.783697 0.000000 25 C 2.091393 7.716379 5.337607 8.016580 0.000000 26 C 8.970021 3.031378 11.090906 1.400558 9.219893 27 C 7.913506 3.763515 9.722091 1.400302 7.724003 28 C 10.000733 4.411472 12.189548 2.421720 10.039202 29 C 9.061514 4.946476 10.952493 2.422072 8.679543 30 C 10.042873 5.207787 12.128156 2.794146 9.795118 31 C 11.275008 6.618960 13.399873 4.229302 10.875886 32 H 4.832789 4.220996 4.847034 5.694017 5.970491 33 H 3.238777 3.841946 6.110401 4.619027 3.884620 34 H 2.644441 4.520550 5.145939 5.959126 4.136297 35 H 6.343656 4.880916 5.734594 4.919089 6.513715 36 H 6.019732 5.791725 4.337011 6.413594 6.495817 37 H 6.910556 4.656841 5.955429 5.393356 7.551926 38 H 3.704339 5.656421 5.086932 5.589531 3.183998 39 H 4.594715 7.261943 3.369082 7.390191 4.181233 40 H 4.723382 8.516579 2.161418 9.974078 6.027758 41 H 5.582924 9.420937 2.144300 9.812204 5.307574 42 H 1.080323 6.936725 4.875455 8.215139 3.150750 43 H 7.627739 1.079889 9.814905 2.942624 8.520998 44 H 3.135670 8.553265 5.900984 8.606410 1.080418 45 H 9.185476 2.744344 11.344478 2.162237 9.660113 46 H 7.223721 4.025713 8.807943 2.146646 6.915023 47 H 10.900813 5.074523 13.184995 3.404343 11.001717 48 H 9.328984 5.884776 11.093803 3.405026 8.709133 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758962 4.830495 6.833904 6.069236 6.967599 34 H 7.025214 6.364655 8.232658 7.674851 8.519491 35 H 6.212848 4.763072 7.164321 5.943664 7.049489 36 H 7.669945 6.423710 8.739156 7.662449 8.737022 37 H 6.492272 5.654864 7.606782 6.901479 7.786380 38 H 6.949005 5.179112 7.790950 6.255666 7.490805 39 H 8.783236 6.971787 9.664340 8.044711 9.337181 40 H 11.151328 10.208020 12.382157 11.535917 12.559336 41 H 11.193955 9.449613 12.122889 10.524906 11.819766 42 H 9.272508 8.450293 10.385372 9.655882 10.560175 43 H 2.929254 4.299333 4.257652 5.299995 5.282690 44 H 9.813503 8.163276 10.525545 8.999741 10.154591 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282070 3.310855 0.000000 34 H 9.883848 2.593217 1.778188 0.000000 35 H 8.298826 3.058448 4.284852 4.731616 0.000000 36 H 10.024751 2.492396 4.744208 4.530219 1.775857 37 H 9.105256 2.474201 4.898339 4.856633 1.774408 38 H 8.657926 4.034869 2.573321 3.479224 3.482204 39 H 10.487601 4.308076 4.508499 4.616917 3.521164 40 H 13.918806 4.511531 6.141418 4.677862 6.460465 41 H 12.965122 5.798280 6.571214 6.156890 5.546327 42 H 11.840527 4.756645 3.631757 2.540474 6.742610 43 H 6.622565 5.156267 4.672189 5.294758 5.939023 44 H 11.140215 6.907510 4.774930 5.187968 7.120485 45 H 4.583584 6.827934 6.013171 7.077847 6.645011 46 H 4.597191 5.590502 4.285719 5.829772 3.961739 47 H 2.675920 8.947398 7.748274 9.090546 8.164321 48 H 2.675821 8.060436 6.520156 8.177955 6.189038 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816085 0.000000 39 H 3.154553 4.693009 2.392686 0.000000 40 H 4.968640 6.177922 6.022875 4.948371 0.000000 41 H 4.521345 6.287877 4.732904 2.493788 4.298142 42 H 6.245742 7.042988 4.521809 5.253127 4.320203 43 H 6.830258 5.623416 6.644901 8.319736 9.356413 44 H 7.183590 8.308028 3.707796 4.555665 6.826772 45 H 7.949667 6.654830 7.500699 9.294885 11.201958 46 H 5.632556 5.100762 4.220694 5.945023 9.441375 47 H 9.706952 8.492612 8.837140 10.725136 13.291807 48 H 7.933036 7.349304 6.311247 8.010018 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040871 0.000000 43 H 10.464135 7.607832 0.000000 44 H 5.538038 4.166698 9.360870 0.000000 45 H 11.637429 9.366088 2.295010 10.335465 0.000000 46 H 8.426563 7.829766 4.766126 7.324177 4.295011 47 H 13.175868 11.238844 4.714298 11.498340 2.454710 48 H 10.460496 10.016892 6.315929 8.906138 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556506646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135361550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000445 -0.000003463 -0.000002437 2 9 0.000000375 -0.000002328 -0.000000342 3 9 -0.000000526 0.000002045 0.000000421 4 8 -0.000000380 0.000001798 0.000000533 5 7 -0.000000058 -0.000000893 0.000003410 6 7 -0.000000034 -0.000000555 -0.000001467 7 7 -0.000000012 0.000000476 0.000004060 8 7 0.000000346 -0.000000886 0.000005614 9 7 -0.000000545 0.000001902 -0.000000542 10 6 -0.000000032 0.000000093 0.000000402 11 6 0.000000089 -0.000000398 -0.000001807 12 6 0.000000331 -0.000001344 0.000001334 13 6 -0.000000187 0.000000681 0.000000270 14 6 -0.000000313 0.000001153 -0.000003135 15 6 0.000000276 -0.000001209 -0.000001904 16 6 0.000000437 -0.000000493 0.000000002 17 6 -0.000000500 0.000002514 0.000000513 18 6 0.000000281 -0.000001355 -0.000001726 19 6 -0.000000335 -0.000000160 -0.000000224 20 6 -0.000000439 0.000002916 0.000000676 21 6 0.000000598 -0.000001733 0.000004333 22 6 0.000000633 -0.000003427 -0.000002265 23 6 0.000000012 0.000001594 0.000000714 24 6 0.000000138 -0.000000894 -0.000001639 25 6 0.000000064 0.000000733 0.000005875 26 6 0.000000269 -0.000001697 -0.000002207 27 6 -0.000000176 0.000000907 -0.000000862 28 6 -0.000000001 -0.000001119 -0.000001924 29 6 -0.000000268 0.000001568 -0.000000454 30 6 -0.000000177 0.000000606 -0.000001052 31 6 0.000000018 0.000001460 -0.000000940 32 1 0.000000212 -0.000001481 -0.000002139 33 1 0.000000312 -0.000001475 0.000001653 34 1 0.000000427 -0.000002600 0.000001106 35 1 -0.000000467 0.000002215 -0.000002740 36 1 -0.000000419 0.000001755 -0.000003123 37 1 -0.000000208 0.000000703 -0.000004551 38 1 -0.000000206 0.000001879 0.000001974 39 1 -0.000000573 0.000003436 0.000000851 40 1 0.000000275 -0.000001179 -0.000000125 41 1 -0.000000751 0.000004299 0.000001010 42 1 0.000000504 -0.000002860 0.000003870 43 1 0.000000782 -0.000004453 -0.000002402 44 1 -0.000000184 0.000001657 0.000006715 45 1 0.000000493 -0.000003215 -0.000002620 46 1 -0.000000305 0.000001710 -0.000000468 47 1 0.000000305 -0.000001905 -0.000002219 48 1 -0.000000527 0.000003020 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001852 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 0.000000068 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -4.46D-11 DEPred=-2.73D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00157 0.00320 0.00368 0.00500 0.00603 Eigenvalues --- 0.00840 0.00934 0.01171 0.01412 0.01501 Eigenvalues --- 0.01702 0.01850 0.01922 0.02091 0.02103 Eigenvalues --- 0.02148 0.02159 0.02171 0.02196 0.02204 Eigenvalues --- 0.02211 0.02215 0.02216 0.02240 0.02251 Eigenvalues --- 0.02262 0.02277 0.02288 0.02322 0.02474 Eigenvalues --- 0.02512 0.02553 0.02738 0.03084 0.03891 Eigenvalues --- 0.04939 0.05137 0.05289 0.05557 0.05610 Eigenvalues --- 0.05690 0.06053 0.06445 0.06543 0.07009 Eigenvalues --- 0.07686 0.08374 0.08486 0.09343 0.12363 Eigenvalues --- 0.14632 0.15198 0.15517 0.15946 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16026 0.16072 0.16147 0.16411 0.17099 Eigenvalues --- 0.17482 0.19522 0.20404 0.21959 0.22250 Eigenvalues --- 0.22797 0.22948 0.23270 0.23845 0.24079 Eigenvalues --- 0.24167 0.24750 0.24831 0.25004 0.25083 Eigenvalues --- 0.25286 0.25781 0.25891 0.26475 0.27230 Eigenvalues --- 0.28301 0.28874 0.29552 0.30649 0.31914 Eigenvalues --- 0.32520 0.32934 0.33349 0.34515 0.34519 Eigenvalues --- 0.34567 0.34662 0.34815 0.34919 0.35068 Eigenvalues --- 0.35466 0.35489 0.35537 0.35577 0.35656 Eigenvalues --- 0.35738 0.35759 0.35991 0.36068 0.36211 Eigenvalues --- 0.36329 0.40170 0.41712 0.42018 0.42643 Eigenvalues --- 0.43256 0.43617 0.44182 0.45874 0.46252 Eigenvalues --- 0.46533 0.46890 0.47558 0.47704 0.47850 Eigenvalues --- 0.48279 0.48997 0.49884 0.50180 0.52042 Eigenvalues --- 0.52589 0.53618 0.54898 0.56375 0.61090 Eigenvalues --- 0.64842 0.65827 1.28680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.76443894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52691 0.47309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 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-0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.242287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700284 2.596328 2 9 0 -3.549658 -1.001988 1.765921 3 9 0 -6.991693 -0.957353 -1.399719 4 8 0 -0.814812 0.237175 -1.265043 5 7 0 -2.120105 2.019277 0.700914 6 7 0 1.556022 -1.052321 0.249755 7 7 0 -1.849524 2.725931 -0.421290 8 7 0 -3.659714 3.572204 0.623183 9 7 0 8.633982 0.988780 -1.670954 10 6 0 -1.514323 -0.222081 -0.134164 11 6 0 -0.878580 -1.580391 0.289268 12 6 0 -1.368056 0.817732 1.004610 13 6 0 -2.998792 -0.433056 -0.467716 14 6 0 -0.819059 -2.561680 -0.885887 15 6 0 0.489750 -1.407745 0.898005 16 6 0 -3.943012 -0.807266 0.486962 17 6 0 -3.470919 -0.246536 -1.766913 18 6 0 2.659371 -0.983860 1.074637 19 6 0 -5.286036 -0.989776 0.207527 20 6 0 -4.810014 -0.418970 -2.100415 21 6 0 -3.204852 2.529825 1.300442 22 6 0 2.418028 -1.299662 2.383134 23 6 0 -5.695235 -0.787693 -1.101136 24 6 0 3.954494 -0.573914 0.498164 25 6 0 -2.799905 3.644693 -0.422060 26 6 0 5.152636 -0.726730 1.207152 27 6 0 3.991146 -0.017083 -0.786142 28 6 0 6.358193 -0.324434 0.655383 29 6 0 5.191278 0.386716 -1.349534 30 6 0 6.380411 0.235377 -0.627548 31 6 0 7.626699 0.651748 -1.204673 32 1 0 -1.529844 -1.997154 1.062299 33 1 0 -0.314032 1.082036 1.108783 34 1 0 -1.736529 0.429520 1.952986 35 1 0 -0.160767 -2.178932 -1.666563 36 1 0 -1.815335 -2.714743 -1.307426 37 1 0 -0.436301 -3.526754 -0.545857 38 1 0 -1.013352 1.183841 -1.365598 39 1 0 -2.758269 0.035197 -2.532149 40 1 0 -5.982868 -1.277162 0.984389 41 1 0 -5.163856 -0.271739 -3.113460 42 1 0 -3.614373 2.120765 2.212615 43 1 0 3.102980 -1.306432 3.217973 44 1 0 -2.867331 4.390603 -1.200761 45 1 0 5.153028 -1.174165 2.194774 46 1 0 3.064964 0.097361 -1.336561 47 1 0 7.281097 -0.447561 1.210409 48 1 0 5.211025 0.819498 -2.343268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599505 4.266339 6.292765 0.000000 5 N 5.073827 3.507977 6.083203 2.957138 0.000000 6 N 2.560102 5.326281 8.705930 3.094878 4.811670 7 N 5.960372 4.644537 6.400454 2.824262 1.353484 8 N 7.159505 4.716057 5.975877 4.772974 2.188155 9 N 9.347888 12.814693 15.748738 9.487328 11.060654 10 C 3.850948 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663074 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920812 4.113502 6.398382 2.824423 5.019544 15 C 1.744963 4.151474 7.839284 3.014369 4.312153 16 C 5.234453 1.352176 3.588391 3.734436 3.370180 17 C 6.251621 3.613560 3.610532 2.746043 3.612309 18 C 2.534283 6.247419 9.963241 4.362909 5.657021 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585641 21 C 5.943239 3.579003 5.813041 4.189301 1.340436 22 C 1.715500 6.006900 10.147414 5.111000 5.868549 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622516 11.116114 5.149082 6.608063 25 C 7.097768 5.190475 6.301248 4.032666 2.089301 26 C 4.705410 8.724558 12.423111 6.530796 7.790352 27 C 4.969008 8.021645 11.040078 4.836448 6.611012 28 C 6.079410 9.992892 13.521963 7.446841 8.796396 29 C 6.287237 9.382885 12.256991 6.008546 7.766975 30 C 6.759308 10.289122 13.447379 7.223409 8.786687 31 C 8.190312 11.682048 14.707979 8.451901 10.025048 32 H 2.775150 2.359044 6.080667 3.304544 4.075625 33 H 3.333988 3.904390 7.419087 2.568973 2.075253 34 H 3.346761 2.317681 6.385985 3.352949 2.059646 35 H 4.388151 4.965051 6.944423 2.535067 5.202779 36 H 4.787437 3.922610 5.467322 3.117156 5.151433 37 H 3.827425 4.627284 7.092536 3.850670 5.928582 38 H 5.212748 4.584442 6.350310 0.972474 2.488640 39 H 6.458872 4.491710 4.493266 2.328814 3.846625 40 H 6.949301 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823631 3.155203 5.824951 4.845571 2.127998 43 H 2.452358 6.816064 11.106186 6.150549 6.684051 44 H 8.043677 6.192480 6.756522 4.633350 3.130160 45 H 4.439003 8.714947 12.667345 7.041117 8.082582 46 H 4.898492 7.388314 10.112011 3.882953 5.893216 47 H 6.779919 10.859155 14.518443 8.493555 9.732804 48 H 7.108313 9.846462 12.367450 6.149178 8.028199 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980658 2.254748 0.000000 9 N 7.612670 10.699685 12.769969 0.000000 10 C 3.203703 2.980868 4.424124 10.335183 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552061 2.430273 3.603374 10.355128 1.549004 13 C 4.652374 3.361871 4.203450 11.780952 1.536038 14 C 3.034610 5.407082 6.926121 10.128282 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509600 4.206079 4.390738 12.886550 2.574251 17 C 5.475982 3.643513 4.508989 12.168149 2.548477 18 C 1.379310 6.027477 7.803356 6.864806 4.411488 19 C 6.842474 5.100148 4.861004 14.184861 3.864185 20 C 6.815486 4.634044 4.966956 13.524320 3.842718 21 C 6.049929 2.199939 1.323682 12.302927 3.533973 22 C 2.314203 6.502476 7.985704 7.765995 4.791801 23 C 7.380763 5.253307 5.111294 14.450156 4.328392 24 C 2.458302 6.739510 8.670761 5.389313 5.516483 25 C 6.441070 1.321873 1.355381 11.804550 4.085039 26 C 3.736074 7.975145 9.822391 4.831795 6.819248 27 C 2.841589 6.463023 8.567662 4.832244 5.547728 28 C 4.873931 8.822163 10.749106 3.509358 7.912672 29 C 4.224173 7.477062 9.611400 3.509702 6.841991 30 C 5.069769 8.601001 10.653772 2.595168 7.923353 31 C 6.470883 9.732149 11.800561 1.160012 9.244883 32 H 3.327988 4.960924 5.978873 10.940285 2.140712 33 H 2.964879 2.720524 4.198850 9.370304 2.164795 34 H 3.992210 3.305066 3.917076 10.999692 2.197761 35 H 2.808717 5.334819 7.110636 9.347836 2.830129 36 H 4.068724 5.512472 6.830424 11.092181 2.771375 37 H 3.274930 6.411613 7.883670 10.194407 3.500355 38 H 3.769810 1.992221 4.082005 9.654136 1.934946 39 H 5.247360 3.538586 4.824847 11.464482 2.713655 40 H 7.577936 5.923278 5.389237 15.027896 4.725701 41 H 7.554951 5.217145 5.567840 13.930186 4.711450 42 H 6.376071 3.227751 2.152911 12.899059 3.925112 43 H 3.356780 7.350611 8.733159 7.730563 5.807937 44 H 7.162085 2.101104 2.150446 12.003070 4.923932 45 H 4.091014 8.431504 10.132242 5.633758 7.126288 46 H 2.472868 5.647946 7.818978 5.649815 4.745279 47 H 5.836529 9.803149 11.670677 3.492224 8.900457 48 H 4.856595 7.561735 9.750243 3.492463 7.155092 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492094 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860074 5.831909 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456517 6.032865 5.414471 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193308 6.529553 24 C 4.941178 5.524736 7.021463 5.352908 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160099 6.704164 8.326896 6.588551 4.722485 27 C 5.226344 5.711808 7.009540 5.442701 4.126750 28 C 7.354071 7.818019 9.424771 7.674225 5.972525 29 C 6.587743 6.982308 8.278096 6.710601 5.511433 30 C 7.538602 7.939888 9.404349 7.728042 6.302940 31 C 8.919309 9.263590 10.706118 9.042045 7.720027 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746594 1.088989 2.863065 4.224716 3.073247 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781111 3.754934 39 H 3.755496 3.879912 2.130493 3.635173 4.939399 40 H 5.160320 5.068085 3.424301 5.640288 6.474512 41 H 5.626253 5.705572 3.422498 5.392881 7.024644 42 H 4.988224 2.864107 3.753014 6.272144 5.569777 43 H 4.950271 5.422288 7.181831 5.813752 3.495925 44 H 6.467463 4.458351 4.880812 7.254571 7.021086 45 H 6.338475 6.921609 8.607569 6.861595 4.845857 46 H 4.583635 5.064749 6.148607 4.728556 3.726977 47 H 8.289279 8.743636 10.415970 8.629976 6.865999 48 H 7.054999 7.381910 8.513970 7.065284 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145798 6.840035 4.232420 4.778887 22 C 6.655881 7.280911 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770103 1.475710 9.254448 9.142933 25 C 4.685398 4.171397 7.312134 5.296747 4.834332 26 C 9.124471 9.134624 2.509989 10.489724 10.501862 27 C 8.074407 7.529739 2.484105 9.380810 8.907819 28 C 10.313890 10.123489 3.780463 11.671817 11.503573 29 C 9.393272 8.695336 3.763726 10.681445 10.061749 30 C 10.435626 9.928700 4.269673 11.760286 11.305888 31 C 11.783402 11.148101 5.704806 13.093038 12.514816 32 H 2.751404 3.851866 4.310039 3.981761 4.822130 33 H 4.138312 4.472211 3.620803 5.461272 5.724144 34 H 2.923600 4.159665 4.700327 4.202384 5.157161 35 H 4.563388 3.834232 4.110420 5.585220 4.990109 36 H 3.374211 3.007346 5.356602 4.161292 3.855840 37 H 4.556243 4.632463 4.321516 5.524832 5.586084 38 H 3.997423 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414564 4.632638 7.091795 4.060825 5.146070 43 H 7.573215 8.317969 2.212404 8.918444 9.575401 44 H 5.569860 4.710404 8.037830 6.064807 5.264540 45 H 9.262244 9.535613 2.740300 10.628132 10.875714 46 H 7.297624 6.559057 2.673466 8.561850 7.928767 47 H 11.253150 11.158437 4.654718 12.618740 12.536241 48 H 9.718691 8.766115 4.630886 10.953005 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793278 8.844619 0.000000 24 C 7.844302 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337614 8.016568 0.000000 26 C 8.970031 3.031380 11.090907 1.400558 9.219901 27 C 7.913467 3.763511 9.722090 1.400302 7.723958 28 C 10.000736 4.411473 12.189549 2.421720 10.039204 29 C 9.061473 4.946473 10.952493 2.422072 8.679495 30 C 10.042853 5.207785 12.128156 2.794146 9.795094 31 C 11.274985 6.618958 13.399875 4.229301 10.875858 32 H 4.832795 4.220995 4.847033 5.694017 5.970495 33 H 3.238776 3.841954 6.110399 4.619019 3.884618 34 H 2.644441 4.520558 5.145933 5.959121 4.136297 35 H 6.343656 4.880916 5.734596 4.919095 6.513712 36 H 6.019736 5.791723 4.337015 6.413598 6.495820 37 H 6.910560 4.656836 5.955433 5.393359 7.551927 38 H 3.704337 5.656425 5.086936 5.589526 3.183996 39 H 4.594710 7.261949 3.369083 7.390196 4.181228 40 H 4.723390 8.516576 2.161418 9.974074 6.027770 41 H 5.582919 9.420942 2.144300 9.812209 5.307573 42 H 1.080323 6.936733 4.875455 8.215132 3.150750 43 H 7.627748 1.079889 9.814906 2.942622 8.521005 44 H 3.135670 8.553270 5.900993 8.606397 1.080418 45 H 9.185506 2.744349 11.344478 2.162237 9.660142 46 H 7.223659 4.025709 8.807941 2.146646 6.914952 47 H 10.900829 5.074524 13.184996 3.404342 11.001732 48 H 9.328924 5.884772 11.093803 3.405026 8.709062 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073704 7.528164 8.391180 33 H 5.758973 4.830461 6.833909 6.069203 6.967585 34 H 7.025224 6.364631 8.232663 7.674828 8.519481 35 H 6.212840 4.763099 7.164317 5.943689 7.049500 36 H 7.669937 6.423732 8.739151 7.662470 8.737030 37 H 6.492256 5.654893 7.606772 6.901506 7.786390 38 H 6.949009 5.179091 7.790952 6.255645 7.490796 39 H 8.783241 6.971791 9.664345 8.044714 9.337186 40 H 11.151325 10.208013 12.382154 11.535911 12.559331 41 H 11.193959 9.449619 12.122894 10.524913 11.819772 42 H 9.272520 8.450258 10.385377 9.655844 10.560157 43 H 2.929257 4.299326 4.257653 5.299988 5.282686 44 H 9.813511 8.163228 10.525546 8.999690 10.154565 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282055 3.310856 0.000000 34 H 9.883837 2.593220 1.778188 0.000000 35 H 8.298838 3.058448 4.284851 4.731615 0.000000 36 H 10.024761 2.492396 4.744208 4.530220 1.775857 37 H 9.105267 2.474202 4.898339 4.856636 1.774408 38 H 8.657915 4.034870 2.573320 3.479222 3.482201 39 H 10.487606 4.308078 4.508498 4.616912 3.521168 40 H 13.918801 4.511528 6.141417 4.677857 6.460465 41 H 12.965130 5.798281 6.571213 6.156884 5.546332 42 H 11.840506 4.756653 3.631757 2.540476 6.742612 43 H 6.622561 5.156266 4.672198 5.294768 5.939023 44 H 11.140185 6.907514 4.774929 5.187968 7.120481 45 H 4.583584 6.827927 6.013198 7.077871 6.644990 46 H 4.597191 5.590508 4.285662 5.829733 3.961787 47 H 2.675920 8.947394 7.748289 9.090559 8.164310 48 H 2.675821 8.060442 6.520110 8.177921 6.189076 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154559 4.693014 2.392688 0.000000 40 H 4.968641 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287884 4.732908 2.493789 4.298143 42 H 6.245748 7.042995 4.521808 5.253122 4.320210 43 H 6.830257 5.623411 6.644906 8.319742 9.356409 44 H 7.183593 8.308029 3.707793 4.555661 6.826786 45 H 7.949646 6.654797 7.500711 9.294889 11.201956 46 H 5.632593 5.100812 4.220656 5.945026 9.441366 47 H 9.706941 8.492593 8.837147 10.725142 13.291806 48 H 7.933068 7.349346 6.311216 8.010021 11.864760 41 42 43 44 45 41 H 0.000000 42 H 6.040865 0.000000 43 H 10.464139 7.607842 0.000000 44 H 5.538039 4.166698 9.360877 0.000000 45 H 11.637431 9.366120 2.295023 10.335494 0.000000 46 H 8.426570 7.829710 4.766117 7.324103 4.295010 47 H 13.175872 11.238861 4.714302 11.498355 2.454711 48 H 10.460504 10.016837 6.315920 8.906062 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556899371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135754409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1297 820. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000607 -0.000003530 -0.000002363 2 9 0.000000399 -0.000002309 -0.000000359 3 9 -0.000000364 0.000002046 0.000000493 4 8 -0.000000286 0.000001699 0.000000646 5 7 0.000000130 -0.000000889 0.000003504 6 7 -0.000000079 -0.000000434 -0.000001707 7 7 0.000000087 0.000000622 0.000004167 8 7 0.000000247 -0.000000878 0.000005858 9 7 -0.000000227 0.000001989 -0.000000675 10 6 -0.000000043 0.000000171 0.000000147 11 6 0.000000008 -0.000000381 -0.000001795 12 6 0.000000305 -0.000001392 0.000001538 13 6 -0.000000136 0.000000689 0.000000230 14 6 -0.000000275 0.000001181 -0.000003126 15 6 0.000000264 -0.000001247 -0.000001908 16 6 0.000000101 -0.000000561 -0.000000107 17 6 -0.000000374 0.000002439 0.000000677 18 6 0.000000153 -0.000001557 -0.000001838 19 6 0.000000056 -0.000000168 0.000000093 20 6 -0.000000498 0.000002934 0.000000689 21 6 0.000000381 -0.000001669 0.000004239 22 6 0.000000505 -0.000003346 -0.000002078 23 6 -0.000000295 0.000001611 0.000000413 24 6 0.000000149 -0.000000811 -0.000001584 25 6 -0.000000014 0.000000676 0.000005656 26 6 0.000000409 -0.000001748 -0.000002000 27 6 -0.000000160 0.000000904 -0.000001013 28 6 0.000000151 -0.000000936 -0.000002046 29 6 -0.000000006 0.000001541 -0.000000502 30 6 0.000000055 0.000000688 -0.000001204 31 6 -0.000000803 0.000001191 -0.000000566 32 1 0.000000210 -0.000001410 -0.000002203 33 1 0.000000305 -0.000001508 0.000001648 34 1 0.000000493 -0.000002599 0.000001104 35 1 -0.000000459 0.000002208 -0.000002762 36 1 -0.000000373 0.000001778 -0.000003095 37 1 -0.000000227 0.000000712 -0.000004518 38 1 -0.000000279 0.000001810 0.000001953 39 1 -0.000000600 0.000003451 0.000000833 40 1 0.000000204 -0.000001186 -0.000000172 41 1 -0.000000751 0.000004301 0.000000977 42 1 0.000000623 -0.000002882 0.000003774 43 1 0.000000744 -0.000004449 -0.000002377 44 1 -0.000000143 0.000001665 0.000006699 45 1 0.000000469 -0.000003067 -0.000002646 46 1 -0.000000336 0.000001601 -0.000000504 47 1 0.000000229 -0.000001814 -0.000002178 48 1 -0.000000555 0.000002863 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000107 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= 3.68D-11 DEPred=-2.24D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00332 0.00339 0.00578 0.00626 Eigenvalues --- 0.00867 0.00921 0.01217 0.01487 0.01546 Eigenvalues --- 0.01695 0.01838 0.01922 0.02090 0.02103 Eigenvalues --- 0.02150 0.02164 0.02173 0.02198 0.02202 Eigenvalues --- 0.02208 0.02212 0.02215 0.02247 0.02259 Eigenvalues --- 0.02273 0.02286 0.02292 0.02321 0.02477 Eigenvalues --- 0.02513 0.02556 0.02749 0.03061 0.03893 Eigenvalues --- 0.04940 0.05167 0.05298 0.05602 0.05612 Eigenvalues --- 0.05684 0.06017 0.06383 0.06515 0.07062 Eigenvalues --- 0.07700 0.08322 0.08470 0.09340 0.12359 Eigenvalues --- 0.14584 0.15211 0.15482 0.15922 0.15966 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16009 Eigenvalues --- 0.16026 0.16063 0.16128 0.16428 0.17086 Eigenvalues --- 0.17529 0.19600 0.19992 0.21963 0.22189 Eigenvalues --- 0.22787 0.22880 0.23255 0.23874 0.23978 Eigenvalues --- 0.24157 0.24707 0.24877 0.24978 0.25092 Eigenvalues --- 0.25281 0.25809 0.25868 0.26523 0.27217 Eigenvalues --- 0.28306 0.28903 0.29528 0.30337 0.31880 Eigenvalues --- 0.32477 0.32646 0.33306 0.34498 0.34516 Eigenvalues --- 0.34539 0.34646 0.34779 0.34858 0.35057 Eigenvalues --- 0.35415 0.35489 0.35523 0.35586 0.35656 Eigenvalues --- 0.35737 0.35770 0.35989 0.36063 0.36171 Eigenvalues --- 0.36351 0.39899 0.41518 0.42021 0.42656 Eigenvalues --- 0.43167 0.43627 0.44157 0.45912 0.46232 Eigenvalues --- 0.46517 0.46857 0.47557 0.47678 0.47832 Eigenvalues --- 0.48287 0.49038 0.49856 0.50043 0.52066 Eigenvalues --- 0.52583 0.53602 0.54860 0.56372 0.61086 Eigenvalues --- 0.64806 0.66037 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.02874291D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33628 0.66372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 0.00000 1.92594 A31 1.92861 0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 -0.00000 2.18405 A39 2.08221 0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 -0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 0.00000 -0.00000 2.06624 A52 2.11998 0.00000 -0.00000 0.00000 -0.00000 2.11998 A53 2.09696 -0.00000 0.00000 -0.00000 0.00000 2.09696 A54 1.92750 0.00000 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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=-4.892679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700275 2.596328 2 9 0 -3.549662 -1.001996 1.765915 3 9 0 -6.991689 -0.957355 -1.399734 4 8 0 -0.814811 0.237186 -1.265035 5 7 0 -2.120112 2.019276 0.700928 6 7 0 1.556024 -1.052319 0.249754 7 7 0 -1.849531 2.725937 -0.421273 8 7 0 -3.659727 3.572199 0.623200 9 7 0 8.633988 0.988758 -1.670966 10 6 0 -1.514324 -0.222076 -0.134160 11 6 0 -0.878579 -1.580387 0.289267 12 6 0 -1.368061 0.817732 1.004619 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819056 -2.561672 -0.885892 15 6 0 0.489751 -1.407741 0.898004 16 6 0 -3.943013 -0.807270 0.486956 17 6 0 -3.470916 -0.246529 -1.766914 18 6 0 2.659373 -0.983856 1.074636 19 6 0 -5.286036 -0.989782 0.207517 20 6 0 -4.810009 -0.418964 -2.100421 21 6 0 -3.204863 2.529818 1.300455 22 6 0 2.418029 -1.299655 2.383134 23 6 0 -5.695232 -0.787693 -1.101146 24 6 0 3.954496 -0.573914 0.498162 25 6 0 -2.799915 3.644696 -0.422040 26 6 0 5.152635 -0.726700 1.207163 27 6 0 3.991153 -0.017118 -0.786159 28 6 0 6.358192 -0.324410 0.655391 29 6 0 5.191286 0.386676 -1.349554 30 6 0 6.380415 0.235366 -0.627555 31 6 0 7.626704 0.651731 -1.204683 32 1 0 -1.529842 -1.997153 1.062296 33 1 0 -0.314038 1.082038 1.108795 34 1 0 -1.736535 0.429514 1.952993 35 1 0 -0.160764 -2.178920 -1.666566 36 1 0 -1.815332 -2.714735 -1.307431 37 1 0 -0.436296 -3.526746 -0.545865 38 1 0 -1.013353 1.183852 -1.365587 39 1 0 -2.758264 0.035210 -2.532148 40 1 0 -5.982870 -1.277172 0.984376 41 1 0 -5.163848 -0.271729 -3.113467 42 1 0 -3.614385 2.120752 2.212625 43 1 0 3.102979 -1.306425 3.217974 44 1 0 -2.867341 4.390609 -1.200737 45 1 0 5.153023 -1.174107 2.194797 46 1 0 3.064974 0.097304 -1.336588 47 1 0 7.281093 -0.447514 1.210428 48 1 0 5.211036 0.819430 -2.343299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599500 4.266339 6.292765 0.000000 5 N 5.073820 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326285 8.705930 3.094878 4.811676 7 N 5.960364 4.644537 6.400454 2.824263 1.353484 8 N 7.159498 4.716055 5.975876 4.772975 2.188156 9 N 9.347889 12.814702 15.748736 9.487330 11.060674 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663067 2.941151 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113500 6.398379 2.824425 5.019544 15 C 1.744963 4.151477 7.839285 3.014367 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247424 9.963242 4.362907 5.657025 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943233 3.579002 5.813041 4.189302 1.340436 22 C 1.715500 6.006904 10.147415 5.110995 5.868547 23 C 7.498079 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622523 11.116115 5.149082 6.608072 25 C 7.097761 5.190474 6.301248 4.032667 2.089301 26 C 4.705409 8.724561 12.423112 6.530793 7.790347 27 C 4.969010 8.021656 11.040078 4.836453 6.611043 28 C 6.079410 9.992896 13.521963 7.446839 8.796396 29 C 6.287239 9.382896 12.256990 6.008551 7.767007 30 C 6.759309 10.289130 13.447379 7.223411 8.786704 31 C 8.190313 11.682056 14.707977 8.451903 10.025066 32 H 2.775151 2.359045 6.080670 3.304544 4.075624 33 H 3.333979 3.904391 7.419087 2.568972 2.075253 34 H 3.346755 2.317683 6.385986 3.352949 2.059646 35 H 4.388154 4.965049 6.944419 2.535069 5.202780 36 H 4.787439 3.922606 5.467319 3.117159 5.151432 37 H 3.827430 4.627282 7.092534 3.850671 5.928582 38 H 5.212741 4.584442 6.350310 0.972474 2.488640 39 H 6.458869 4.491710 4.493266 2.328814 3.846626 40 H 6.949305 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823625 3.155201 5.824951 4.845571 2.127998 43 H 2.452357 6.816069 11.106187 6.150544 6.684048 44 H 8.043670 6.192478 6.756521 4.633351 3.130160 45 H 4.439002 8.714947 12.667346 7.041110 8.082564 46 H 4.898494 7.388329 10.112011 3.882965 5.893265 47 H 6.779918 10.859157 14.518443 8.493551 9.732796 48 H 7.108315 9.846476 12.367448 6.149187 8.028243 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980665 2.254749 0.000000 9 N 7.612669 10.699705 12.769995 0.000000 10 C 3.203705 2.980869 4.424124 10.335188 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552068 2.430273 3.603374 10.355143 1.549004 13 C 4.652375 3.361871 4.203449 11.780955 1.536038 14 C 3.034608 5.407084 6.926120 10.128274 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509603 4.206079 4.390736 12.886555 2.574251 17 C 5.475981 3.643513 4.508989 12.168148 2.548477 18 C 1.379310 6.027480 7.803361 6.864806 4.411489 19 C 6.842476 5.100147 4.861002 14.184864 3.864185 20 C 6.815485 4.634044 4.966955 13.524317 3.842719 21 C 6.049936 2.199939 1.323682 12.302950 3.533973 22 C 2.314203 6.502473 7.985702 7.765997 4.791800 23 C 7.380764 5.253307 5.111293 14.450156 4.328392 24 C 2.458302 6.739518 8.670772 5.389313 5.516486 25 C 6.441076 1.321873 1.355381 11.804573 4.085039 26 C 3.736077 7.975138 9.822386 4.831795 6.819247 27 C 2.841586 6.463055 8.567698 4.832244 5.547737 28 C 4.873932 8.822162 10.749107 3.509358 7.912672 29 C 4.224171 7.477095 9.611438 3.509702 6.842000 30 C 5.069768 8.601018 10.653792 2.595168 7.923357 31 C 6.470883 9.732168 11.800585 1.160012 9.244887 32 H 3.327988 4.960923 5.978871 10.940284 2.140712 33 H 2.964888 2.720524 4.198850 9.370322 2.164795 34 H 3.992217 3.305066 3.917076 10.999707 2.197761 35 H 2.808714 5.334821 7.110636 9.347827 2.830129 36 H 4.068721 5.512473 6.830422 11.092173 2.771375 37 H 3.274926 6.411615 7.883669 10.194395 3.500355 38 H 3.769812 1.992222 4.082006 9.654144 1.934946 39 H 5.247359 3.538587 4.824847 11.464479 2.713655 40 H 7.577938 5.923278 5.389234 15.027901 4.725702 41 H 7.554949 5.217146 5.567840 13.930180 4.711450 42 H 6.376078 3.227751 2.152911 12.899082 3.925112 43 H 3.356780 7.350607 8.733156 7.730567 5.807935 44 H 7.162091 2.101104 2.150446 12.003094 4.923932 45 H 4.091018 8.431484 10.132221 5.633757 7.126284 46 H 2.472862 5.647997 7.819032 5.649815 4.745293 47 H 5.836532 9.803139 11.670667 3.492225 8.900455 48 H 4.856592 7.561783 9.750297 3.492463 7.155103 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836892 4.492096 17 C 3.567530 3.638137 1.394850 3.628835 4.912951 18 C 3.672840 4.412578 5.890420 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860071 5.831910 20 C 4.745067 4.797676 2.438531 4.689774 6.168929 21 C 4.829895 2.528359 3.456516 6.032864 5.414472 22 C 3.915445 4.551715 6.182256 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524744 7.021465 5.352905 3.586029 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160101 6.704161 8.326896 6.588558 4.722487 27 C 5.226341 5.711833 7.009545 5.442684 4.126748 28 C 7.354073 7.818021 9.424771 7.674229 5.972526 29 C 6.587740 6.982333 8.278101 6.710585 5.511431 30 C 7.538601 7.939901 9.404352 7.728036 6.302940 31 C 8.919309 9.263605 10.706120 9.042038 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073249 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781112 3.754932 39 H 3.755496 3.879912 2.130493 3.635172 4.939397 40 H 5.160320 5.068086 3.424301 5.640285 6.474514 41 H 5.626253 5.705572 3.422498 5.392879 7.024643 42 H 4.988223 2.864107 3.753013 6.272142 5.569778 43 H 4.950271 5.422286 7.181831 5.813753 3.495924 44 H 6.467464 4.458351 4.880812 7.254572 7.021086 45 H 6.338480 6.921596 8.607567 6.861612 4.845861 46 H 4.583630 5.064787 6.148615 4.728527 3.726974 47 H 8.289281 8.743631 10.415969 8.629985 6.866001 48 H 7.054994 7.381943 8.513976 7.065260 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796947 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513232 4.145797 6.840041 4.232419 4.778887 22 C 6.655884 7.280909 1.367531 8.011363 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900964 7.770102 1.475710 9.254450 9.142931 25 C 4.685397 4.171397 7.312137 5.296746 4.834332 26 C 9.124473 9.134622 2.509990 10.489726 10.501861 27 C 8.074413 7.529739 2.484106 9.380815 8.907817 28 C 10.313892 10.123487 3.780464 11.671819 11.503572 29 C 9.393279 8.695336 3.763727 10.681450 10.061747 30 C 10.435631 9.928699 4.269674 11.760289 11.305886 31 C 11.783407 11.148100 5.704807 13.093041 12.514813 32 H 2.751406 3.851868 4.310040 3.981763 4.822132 33 H 4.138312 4.472210 3.620808 5.461272 5.724144 34 H 2.923601 4.159665 4.700332 4.202385 5.157162 35 H 4.563386 3.834229 4.110419 5.585217 4.990106 36 H 3.374207 3.007345 5.356601 4.161288 3.855838 37 H 4.556241 4.632462 4.321514 5.524830 5.586083 38 H 3.997423 2.871701 4.913507 5.045311 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414563 4.632637 7.091801 4.060824 5.146070 43 H 7.573218 8.317968 2.212405 8.918446 9.575401 44 H 5.569859 4.710404 8.037833 6.064806 5.264540 45 H 9.262244 9.535611 2.740301 10.628133 10.875714 46 H 7.297633 6.559059 2.673466 8.561856 7.928766 47 H 11.253151 11.158434 4.654719 12.618741 12.536239 48 H 9.718700 8.766115 4.630887 10.953010 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793277 8.844621 0.000000 24 C 7.844313 2.537824 9.783698 0.000000 25 C 2.091393 7.716381 5.337613 8.016577 0.000000 26 C 8.970027 3.031378 11.090907 1.400558 9.219895 27 C 7.913500 3.763514 9.722091 1.400302 7.723993 28 C 10.000738 4.411472 12.189549 2.421720 10.039203 29 C 9.061508 4.946476 10.952494 2.422072 8.679532 30 C 10.042872 5.207787 12.128157 2.794146 9.795112 31 C 11.275006 6.618960 13.399874 4.229302 10.875879 32 H 4.832793 4.220995 4.847035 5.694017 5.970494 33 H 3.238776 3.841951 6.110399 4.619030 3.884618 34 H 2.644441 4.520558 5.145934 5.959130 4.136297 35 H 6.343656 4.880917 5.734592 4.919092 6.513714 36 H 6.019734 5.791724 4.337011 6.413595 6.495820 37 H 6.910559 4.656838 5.955431 5.393354 7.551927 38 H 3.704338 5.656420 5.086936 5.589528 3.183997 39 H 4.594710 7.261946 3.369083 7.390193 4.181229 40 H 4.723389 8.516580 2.161418 9.974078 6.027768 41 H 5.582919 9.420940 2.144300 9.812206 5.307574 42 H 1.080323 6.936734 4.875454 8.215143 3.150750 43 H 7.627747 1.079889 9.814907 2.942624 8.521001 44 H 3.135670 8.553267 5.900992 8.606405 1.080418 45 H 9.185487 2.744345 11.344479 2.162237 9.660120 46 H 7.223709 4.025713 8.807943 2.146646 6.915006 47 H 10.900821 5.074523 13.184996 3.404342 11.001721 48 H 9.328973 5.884775 11.093804 3.405026 8.709116 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391180 33 H 5.758969 4.830493 6.833910 6.069234 6.967601 34 H 7.025223 6.364655 8.232665 7.674852 8.519495 35 H 6.212847 4.763079 7.164321 5.943670 7.049492 36 H 7.669943 6.423716 8.739155 7.662455 8.737024 37 H 6.492266 5.654869 7.606777 6.901483 7.786380 38 H 6.949004 5.179106 7.790949 6.255660 7.490802 39 H 8.783238 6.971788 9.664342 8.044712 9.337182 40 H 11.151328 10.208019 12.382157 11.535917 12.559335 41 H 11.193957 9.449615 12.122891 10.524908 11.819768 42 H 9.272517 8.450290 10.385379 9.655878 10.560177 43 H 2.929254 4.299331 4.257652 5.299993 5.282689 44 H 9.813504 8.163263 10.525544 8.999728 10.154584 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282072 3.310855 0.000000 34 H 9.883852 2.593218 1.778188 0.000000 35 H 8.298830 3.058448 4.284853 4.731616 0.000000 36 H 10.024754 2.492396 4.744208 4.530218 1.775857 37 H 9.105256 2.474202 4.898340 4.856635 1.774408 38 H 8.657922 4.034870 2.573319 3.479222 3.482203 39 H 10.487602 4.308079 4.508497 4.616913 3.521166 40 H 13.918805 4.511530 6.141417 4.677858 6.460461 41 H 12.965124 5.798283 6.571213 6.156885 5.546328 42 H 11.840528 4.756650 3.631757 2.540476 6.742611 43 H 6.622564 5.156266 4.672194 5.294767 5.939024 44 H 11.140207 6.907513 4.774928 5.187968 7.120483 45 H 4.583584 6.827932 6.013181 7.077858 6.645007 46 H 4.597191 5.590504 4.285711 5.829768 3.961751 47 H 2.675920 8.947397 7.748282 9.090555 8.164319 48 H 2.675821 8.060438 6.520151 8.177952 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154560 4.693014 2.392688 0.000000 40 H 4.968636 6.177920 6.022879 4.948371 0.000000 41 H 4.521350 6.287882 4.732908 2.493789 4.298143 42 H 6.245744 7.042993 4.521808 5.253122 4.320209 43 H 6.830257 5.623414 6.644900 8.319739 9.356413 44 H 7.183594 8.308030 3.707795 4.555662 6.826785 45 H 7.949661 6.654820 7.500700 9.294886 11.201958 46 H 5.632566 5.100772 4.220684 5.945024 9.441374 47 H 9.706949 8.492605 8.837140 10.725138 13.291808 48 H 7.933045 7.349312 6.311239 8.010019 11.864767 41 42 43 44 45 41 H 0.000000 42 H 6.040865 0.000000 43 H 10.464138 7.607842 0.000000 44 H 5.538039 4.166697 9.360873 0.000000 45 H 11.637431 9.366102 2.295012 10.335471 0.000000 46 H 8.426565 7.829757 4.766124 7.324158 4.295011 47 H 13.175870 11.238854 4.714298 11.498342 2.454710 48 H 10.460498 10.016883 6.315926 8.906119 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554147886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133002964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2471 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2599 192. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000562 -0.000003575 -0.000002376 2 9 0.000000400 -0.000002296 -0.000000400 3 9 -0.000000370 0.000002056 0.000000496 4 8 -0.000000297 0.000001694 0.000000606 5 7 0.000000236 -0.000000908 0.000003228 6 7 0.000000105 -0.000000402 -0.000001645 7 7 -0.000000013 0.000000594 0.000004287 8 7 0.000000277 -0.000000687 0.000005780 9 7 -0.000000370 0.000001963 -0.000000605 10 6 -0.000000036 0.000000193 0.000000236 11 6 0.000000046 -0.000000390 -0.000001800 12 6 0.000000252 -0.000001311 0.000001531 13 6 -0.000000102 0.000000687 0.000000238 14 6 -0.000000276 0.000001171 -0.000003130 15 6 0.000000128 -0.000001267 -0.000001844 16 6 0.000000123 -0.000000581 0.000000049 17 6 -0.000000440 0.000002452 0.000000585 18 6 0.000000300 -0.000001575 -0.000001825 19 6 -0.000000015 -0.000000153 0.000000004 20 6 -0.000000520 0.000002921 0.000000718 21 6 0.000000418 -0.000001725 0.000004309 22 6 0.000000550 -0.000003267 -0.000002256 23 6 -0.000000222 0.000001611 0.000000431 24 6 0.000000071 -0.000000838 -0.000001600 25 6 0.000000020 0.000000507 0.000005674 26 6 0.000000232 -0.000001829 -0.000002119 27 6 -0.000000194 0.000000916 -0.000000796 28 6 0.000000148 -0.000001133 -0.000001812 29 6 -0.000000347 0.000001643 -0.000000595 30 6 -0.000000110 0.000000633 -0.000001088 31 6 -0.000000216 0.000001371 -0.000000845 32 1 0.000000198 -0.000001424 -0.000002191 33 1 0.000000306 -0.000001522 0.000001650 34 1 0.000000477 -0.000002612 0.000001115 35 1 -0.000000450 0.000002213 -0.000002772 36 1 -0.000000387 0.000001774 -0.000003096 37 1 -0.000000221 0.000000713 -0.000004519 38 1 -0.000000280 0.000001856 0.000001939 39 1 -0.000000585 0.000003450 0.000000825 40 1 0.000000215 -0.000001178 -0.000000164 41 1 -0.000000737 0.000004299 0.000000994 42 1 0.000000570 -0.000002906 0.000003869 43 1 0.000000738 -0.000004441 -0.000002378 44 1 -0.000000156 0.000001669 0.000006702 45 1 0.000000503 -0.000003150 -0.000002687 46 1 -0.000000300 0.000001686 -0.000000479 47 1 0.000000293 -0.000001888 -0.000002220 48 1 -0.000000525 0.000002985 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= -2.32D-11 DEPred=-4.89D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00309 0.00365 0.00491 0.00609 Eigenvalues --- 0.00840 0.00926 0.01109 0.01418 0.01500 Eigenvalues --- 0.01708 0.01850 0.01922 0.02083 0.02103 Eigenvalues --- 0.02136 0.02156 0.02164 0.02196 0.02204 Eigenvalues --- 0.02211 0.02215 0.02216 0.02243 0.02253 Eigenvalues --- 0.02262 0.02277 0.02288 0.02324 0.02467 Eigenvalues --- 0.02510 0.02552 0.02737 0.03065 0.03888 Eigenvalues --- 0.04928 0.05112 0.05262 0.05525 0.05610 Eigenvalues --- 0.05690 0.06057 0.06416 0.06527 0.06963 Eigenvalues --- 0.07697 0.08397 0.08475 0.09343 0.12326 Eigenvalues --- 0.14506 0.14988 0.15498 0.15965 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16026 0.16071 0.16149 0.16382 0.17086 Eigenvalues --- 0.17454 0.19420 0.20246 0.21937 0.22228 Eigenvalues --- 0.22782 0.22885 0.23244 0.23817 0.24082 Eigenvalues --- 0.24184 0.24743 0.24805 0.25017 0.25055 Eigenvalues --- 0.25286 0.25810 0.25931 0.26476 0.27120 Eigenvalues --- 0.28309 0.28785 0.29569 0.30790 0.31912 Eigenvalues --- 0.32378 0.32988 0.33112 0.34515 0.34518 Eigenvalues --- 0.34571 0.34659 0.34827 0.34915 0.35112 Eigenvalues --- 0.35477 0.35488 0.35543 0.35572 0.35653 Eigenvalues --- 0.35733 0.35757 0.35993 0.36068 0.36219 Eigenvalues --- 0.36299 0.40145 0.41722 0.42037 0.42618 Eigenvalues --- 0.43122 0.43622 0.44013 0.45774 0.46219 Eigenvalues --- 0.46523 0.46889 0.47554 0.47709 0.47863 Eigenvalues --- 0.48253 0.48910 0.49930 0.50253 0.52004 Eigenvalues --- 0.52566 0.53592 0.54913 0.56371 0.61081 Eigenvalues --- 0.64796 0.65409 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.33150553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79462 0.20538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.249789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700279 2.596327 2 9 0 -3.549661 -1.001994 1.765917 3 9 0 -6.991691 -0.957353 -1.399728 4 8 0 -0.814812 0.237183 -1.265038 5 7 0 -2.120110 2.019276 0.700924 6 7 0 1.556024 -1.052320 0.249754 7 7 0 -1.849529 2.725935 -0.421278 8 7 0 -3.659723 3.572200 0.623196 9 7 0 8.633986 0.988766 -1.670962 10 6 0 -1.514324 -0.222078 -0.134162 11 6 0 -0.878579 -1.580389 0.289266 12 6 0 -1.368060 0.817731 1.004616 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819057 -2.561674 -0.885892 15 6 0 0.489751 -1.407743 0.898003 16 6 0 -3.943013 -0.807269 0.486958 17 6 0 -3.470917 -0.246530 -1.766913 18 6 0 2.659372 -0.983857 1.074636 19 6 0 -5.286036 -0.989779 0.207521 20 6 0 -4.810011 -0.418964 -2.100419 21 6 0 -3.204859 2.529820 1.300451 22 6 0 2.418028 -1.299657 2.383134 23 6 0 -5.695233 -0.787692 -1.101142 24 6 0 3.954496 -0.573914 0.498162 25 6 0 -2.799913 3.644694 -0.422046 26 6 0 5.152635 -0.726706 1.207161 27 6 0 3.991151 -0.017111 -0.786155 28 6 0 6.358192 -0.324414 0.655390 29 6 0 5.191284 0.386684 -1.349549 30 6 0 6.380414 0.235369 -0.627553 31 6 0 7.626702 0.651736 -1.204680 32 1 0 -1.529842 -1.997154 1.062296 33 1 0 -0.314036 1.082037 1.108791 34 1 0 -1.736533 0.429515 1.952991 35 1 0 -0.160765 -2.178923 -1.666566 36 1 0 -1.815333 -2.714737 -1.307431 37 1 0 -0.436297 -3.526748 -0.545864 38 1 0 -1.013353 1.183849 -1.365590 39 1 0 -2.758266 0.035207 -2.532148 40 1 0 -5.982869 -1.277169 0.984381 41 1 0 -5.163851 -0.271730 -3.113464 42 1 0 -3.614381 2.120755 2.212623 43 1 0 3.102979 -1.306428 3.217974 44 1 0 -2.867339 4.390606 -1.200744 45 1 0 5.153024 -1.174118 2.194793 46 1 0 3.064972 0.097315 -1.336583 47 1 0 7.281094 -0.447522 1.210425 48 1 0 5.211034 0.819445 -2.343292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073822 3.507976 6.083203 2.957138 0.000000 6 N 2.560102 5.326283 8.705931 3.094878 4.811674 7 N 5.960367 4.644537 6.400453 2.824262 1.353484 8 N 7.159500 4.716056 5.975875 4.772974 2.188156 9 N 9.347889 12.814699 15.748737 9.487330 11.060668 10 C 3.850945 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663069 2.941150 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920814 4.113501 6.398381 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014368 4.312154 16 C 5.234454 1.352176 3.588391 3.734436 3.370179 17 C 6.251620 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247422 9.963242 4.362908 5.657024 19 C 6.542921 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585641 21 C 5.943234 3.579002 5.813040 4.189301 1.340436 22 C 1.715500 6.006902 10.147415 5.110997 5.868547 23 C 7.498078 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622520 11.116115 5.149082 6.608069 25 C 7.097763 5.190473 6.301246 4.032666 2.089301 26 C 4.705410 8.724559 12.423112 6.530794 7.790347 27 C 4.969009 8.021653 11.040079 4.836453 6.611035 28 C 6.079410 9.992894 13.521963 7.446840 8.796395 29 C 6.287238 9.382893 12.256991 6.008550 7.766999 30 C 6.759309 10.289128 13.447379 7.223411 8.786699 31 C 8.190312 11.682053 14.707978 8.451903 10.025061 32 H 2.775150 2.359045 6.080669 3.304544 4.075624 33 H 3.333982 3.904391 7.419087 2.568972 2.075253 34 H 3.346757 2.317682 6.385985 3.352949 2.059646 35 H 4.388153 4.965050 6.944421 2.535068 5.202780 36 H 4.787438 3.922608 5.467321 3.117157 5.151432 37 H 3.827429 4.627283 7.092535 3.850670 5.928582 38 H 5.212743 4.584442 6.350310 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328814 3.846625 40 H 6.949303 2.570413 2.608444 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390976 42 H 5.823626 3.155202 5.824950 4.845571 2.127998 43 H 2.452358 6.816066 11.106186 6.150546 6.684048 44 H 8.043672 6.192478 6.756518 4.633349 3.130160 45 H 4.439003 8.714946 12.667346 7.041112 8.082567 46 H 4.898494 7.388325 10.112011 3.882963 5.893254 47 H 6.779918 10.859155 14.518443 8.493552 9.732796 48 H 7.108314 9.846472 12.367450 6.149185 8.028232 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980663 2.254749 0.000000 9 N 7.612669 10.699699 12.769987 0.000000 10 C 3.203705 2.980868 4.424124 10.335187 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552066 2.430273 3.603374 10.355138 1.549004 13 C 4.652375 3.361870 4.203449 11.780954 1.536038 14 C 3.034608 5.407083 6.926120 10.128276 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509602 4.206078 4.390736 12.886553 2.574251 17 C 5.475982 3.643512 4.508988 12.168149 2.548477 18 C 1.379310 6.027479 7.803360 6.864806 4.411489 19 C 6.842475 5.100146 4.861002 14.184863 3.864185 20 C 6.815486 4.634043 4.966954 13.524318 3.842718 21 C 6.049934 2.199939 1.323682 12.302943 3.533973 22 C 2.314203 6.502473 7.985702 7.765996 4.791800 23 C 7.380764 5.253306 5.111292 14.450156 4.328392 24 C 2.458302 6.739516 8.670768 5.389313 5.516485 25 C 6.441074 1.321873 1.355381 11.804567 4.085039 26 C 3.736076 7.975139 9.822386 4.831795 6.819247 27 C 2.841586 6.463047 8.567689 4.832244 5.547735 28 C 4.873932 8.822161 10.749105 3.509358 7.912672 29 C 4.224171 7.477087 9.611428 3.509702 6.841998 30 C 5.069768 8.601013 10.653786 2.595168 7.923356 31 C 6.470883 9.732162 11.800578 1.160012 9.244886 32 H 3.327988 4.960923 5.978872 10.940284 2.140712 33 H 2.964885 2.720524 4.198850 9.370316 2.164795 34 H 3.992215 3.305066 3.917076 10.999702 2.197761 35 H 2.808715 5.334819 7.110635 9.347829 2.830129 36 H 4.068722 5.512472 6.830423 11.092175 2.771375 37 H 3.274927 6.411614 7.883669 10.194398 3.500355 38 H 3.769812 1.992221 4.082005 9.654142 1.934946 39 H 5.247360 3.538586 4.824846 11.464480 2.713655 40 H 7.577938 5.923277 5.389234 15.027899 4.725701 41 H 7.554950 5.217144 5.567839 13.930182 4.711450 42 H 6.376076 3.227751 2.152911 12.899075 3.925112 43 H 3.356780 7.350608 8.733156 7.730566 5.807935 44 H 7.162090 2.101104 2.150446 12.003087 4.923932 45 H 4.091017 8.431488 10.132224 5.633758 7.126285 46 H 2.472863 5.647986 7.819020 5.649815 4.745290 47 H 5.836531 9.803140 11.670667 3.492225 8.900455 48 H 4.856593 7.561772 9.750284 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836894 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412576 5.890420 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860072 5.831910 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829895 2.528359 3.456516 6.032865 5.414472 22 C 3.915445 4.551715 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193307 6.529554 24 C 4.941178 5.524741 7.021464 5.352906 3.586029 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160101 6.704160 8.326896 6.588557 4.722486 27 C 5.226341 5.711827 7.009544 5.442688 4.126749 28 C 7.354072 7.818019 9.424771 7.674229 5.972526 29 C 6.587741 6.982327 8.278100 6.710588 5.511431 30 C 7.538601 7.939897 9.404351 7.728038 6.302940 31 C 8.919309 9.263600 10.706120 9.042039 7.720026 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863066 4.224716 3.073248 35 H 2.167668 4.191982 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781111 3.754933 39 H 3.755496 3.879912 2.130493 3.635173 4.939398 40 H 5.160320 5.068085 3.424301 5.640287 6.474513 41 H 5.626253 5.705572 3.422498 5.392881 7.024643 42 H 4.988224 2.864107 3.753014 6.272143 5.569778 43 H 4.950271 5.422286 7.181831 5.813753 3.495924 44 H 6.467463 4.458350 4.880811 7.254571 7.021086 45 H 6.338479 6.921598 8.607568 6.861609 4.845860 46 H 4.583631 5.064778 6.148613 4.728533 3.726975 47 H 8.289281 8.743631 10.415969 8.629984 6.866001 48 H 7.054995 7.381935 8.513975 7.065265 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145797 6.840039 4.232419 4.778887 22 C 6.655882 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770103 1.475710 9.254450 9.142932 25 C 4.685396 4.171395 7.312136 5.296744 4.834330 26 C 9.124472 9.134623 2.509990 10.489725 10.501862 27 C 8.074412 7.529740 2.484105 9.380814 8.907818 28 C 10.313891 10.123488 3.780463 11.671818 11.503573 29 C 9.393277 8.695337 3.763727 10.681449 10.061748 30 C 10.435629 9.928700 4.269674 11.760288 11.305887 31 C 11.783405 11.148101 5.704806 13.093040 12.514815 32 H 2.751405 3.851867 4.310040 3.981763 4.822132 33 H 4.138312 4.472210 3.620807 5.461272 5.724144 34 H 2.923601 4.159665 4.700331 4.202384 5.157161 35 H 4.563387 3.834230 4.110419 5.585219 4.990107 36 H 3.374210 3.007346 5.356601 4.161291 3.855840 37 H 4.556242 4.632462 4.321514 5.524832 5.586084 38 H 3.997423 2.871701 4.913508 5.045310 4.186120 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414564 4.632638 7.091799 4.060824 5.146070 43 H 7.573216 8.317968 2.212405 8.918445 9.575401 44 H 5.569858 4.710402 8.037833 6.064805 5.264538 45 H 9.262244 9.535612 2.740301 10.628132 10.875714 46 H 7.297631 6.559059 2.673466 8.561855 7.928767 47 H 11.253150 11.158435 4.654718 12.618740 12.536240 48 H 9.718697 8.766116 4.630886 10.953009 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793276 8.844620 0.000000 24 C 7.844310 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337611 8.016575 0.000000 26 C 8.970026 3.031379 11.090907 1.400558 9.219895 27 C 7.913492 3.763514 9.722091 1.400302 7.723985 28 C 10.000735 4.411473 12.189549 2.421720 10.039202 29 C 9.061499 4.946475 10.952494 2.422072 8.679523 30 C 10.042866 5.207786 12.128157 2.794146 9.795107 31 C 11.274999 6.618960 13.399875 4.229301 10.875873 32 H 4.832794 4.220995 4.847035 5.694017 5.970494 33 H 3.238776 3.841951 6.110399 4.619026 3.884618 34 H 2.644441 4.520557 5.145933 5.959127 4.136297 35 H 6.343655 4.880917 5.734594 4.919093 6.513712 36 H 6.019735 5.791724 4.337014 6.413596 6.495819 37 H 6.910560 4.656838 5.955432 5.393356 7.551926 38 H 3.704337 5.656422 5.086935 5.589528 3.183996 39 H 4.594710 7.261947 3.369083 7.390195 4.181227 40 H 4.723388 8.516578 2.161418 9.974076 6.027767 41 H 5.582919 9.420941 2.144300 9.812207 5.307571 42 H 1.080323 6.936733 4.875454 8.215139 3.150750 43 H 7.627746 1.079889 9.814906 2.942623 8.521002 44 H 3.135670 8.553268 5.900990 8.606403 1.080418 45 H 9.185490 2.744346 11.344479 2.162237 9.660124 46 H 7.223698 4.025712 8.807943 2.146646 6.914994 47 H 10.900820 5.074523 13.184996 3.404342 11.001722 48 H 9.328961 5.884775 11.093804 3.405026 8.709104 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758968 4.830485 6.833908 6.069226 6.967596 34 H 7.025222 6.364649 8.232663 7.674845 8.519490 35 H 6.212846 4.763083 7.164320 5.943675 7.049494 36 H 7.669942 6.423719 8.739155 7.662458 8.737026 37 H 6.492264 5.654874 7.606776 6.901488 7.786382 38 H 6.949005 5.179103 7.790949 6.255657 7.490801 39 H 8.783239 6.971790 9.664343 8.044714 9.337184 40 H 11.151327 10.208018 12.382156 11.535915 12.559334 41 H 11.193958 9.449617 12.122893 10.524910 11.819770 42 H 9.272516 8.450282 10.385376 9.655869 10.560171 43 H 2.929255 4.299330 4.257652 5.299992 5.282688 44 H 9.813505 8.163256 10.525544 8.999719 10.154579 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282067 3.310856 0.000000 34 H 9.883847 2.593219 1.778188 0.000000 35 H 8.298832 3.058448 4.284852 4.731616 0.000000 36 H 10.024756 2.492396 4.744208 4.530219 1.775857 37 H 9.105258 2.474202 4.898340 4.856636 1.774408 38 H 8.657921 4.034870 2.573319 3.479222 3.482202 39 H 10.487604 4.308079 4.508497 4.616913 3.521167 40 H 13.918804 4.511529 6.141417 4.677857 6.460463 41 H 12.965127 5.798282 6.571213 6.156884 5.546330 42 H 11.840521 4.756652 3.631757 2.540476 6.742611 43 H 6.622563 5.156266 4.672195 5.294766 5.939024 44 H 11.140201 6.907513 4.774929 5.187968 7.120481 45 H 4.583584 6.827931 6.013184 7.077860 6.645004 46 H 4.597191 5.590504 4.285700 5.829759 3.961758 47 H 2.675920 8.947396 7.748282 9.090555 8.164318 48 H 2.675821 8.060439 6.520140 8.177944 6.189054 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816084 0.000000 39 H 3.154559 4.693014 2.392688 0.000000 40 H 4.968638 6.177922 6.022879 4.948371 0.000000 41 H 4.521351 6.287883 4.732908 2.493789 4.298143 42 H 6.245746 7.042994 4.521808 5.253122 4.320209 43 H 6.830257 5.623413 6.644902 8.319740 9.356411 44 H 7.183593 8.308028 3.707793 4.555660 6.826784 45 H 7.949659 6.654816 7.500702 9.294888 11.201957 46 H 5.632571 5.100780 4.220679 5.945026 9.441372 47 H 9.706948 8.492603 8.837141 10.725140 13.291807 48 H 7.933049 7.349319 6.311234 8.010021 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040865 0.000000 43 H 10.464138 7.607841 0.000000 44 H 5.538037 4.166697 9.360874 0.000000 45 H 11.637431 9.366104 2.295014 10.335476 0.000000 46 H 8.426567 7.829746 4.766122 7.324146 4.295011 47 H 13.175871 11.238853 4.714299 11.498344 2.454710 48 H 10.460501 10.016872 6.315925 8.906106 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555484213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134339263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000553 -0.000003501 -0.000002339 2 9 0.000000391 -0.000002306 -0.000000414 3 9 -0.000000348 0.000002040 0.000000494 4 8 -0.000000279 0.000001676 0.000000620 5 7 0.000000356 -0.000000886 0.000003211 6 7 0.000000125 -0.000000415 -0.000001671 7 7 -0.000000111 0.000000579 0.000004319 8 7 0.000000174 -0.000000711 0.000005712 9 7 -0.000000340 0.000001942 -0.000000630 10 6 -0.000000020 0.000000212 0.000000209 11 6 0.000000061 -0.000000416 -0.000001810 12 6 0.000000243 -0.000001295 0.000001555 13 6 -0.000000086 0.000000683 0.000000248 14 6 -0.000000280 0.000001169 -0.000003128 15 6 0.000000099 -0.000001293 -0.000001843 16 6 0.000000097 -0.000000596 0.000000076 17 6 -0.000000466 0.000002454 0.000000556 18 6 0.000000322 -0.000001502 -0.000001802 19 6 0.000000003 -0.000000170 0.000000007 20 6 -0.000000521 0.000002925 0.000000726 21 6 0.000000394 -0.000001751 0.000004304 22 6 0.000000549 -0.000003320 -0.000002295 23 6 -0.000000242 0.000001622 0.000000414 24 6 0.000000045 -0.000000818 -0.000001592 25 6 0.000000142 0.000000596 0.000005715 26 6 0.000000210 -0.000001769 -0.000002098 27 6 -0.000000178 0.000000849 -0.000000799 28 6 0.000000158 -0.000001086 -0.000001793 29 6 -0.000000337 0.000001591 -0.000000630 30 6 -0.000000099 0.000000623 -0.000001097 31 6 -0.000000270 0.000001375 -0.000000810 32 1 0.000000195 -0.000001414 -0.000002194 33 1 0.000000302 -0.000001524 0.000001647 34 1 0.000000487 -0.000002625 0.000001115 35 1 -0.000000449 0.000002215 -0.000002775 36 1 -0.000000392 0.000001776 -0.000003099 37 1 -0.000000224 0.000000714 -0.000004513 38 1 -0.000000287 0.000001849 0.000001964 39 1 -0.000000584 0.000003462 0.000000829 40 1 0.000000213 -0.000001190 -0.000000169 41 1 -0.000000734 0.000004302 0.000000995 42 1 0.000000569 -0.000002925 0.000003866 43 1 0.000000734 -0.000004457 -0.000002375 44 1 -0.000000157 0.000001679 0.000006709 45 1 0.000000503 -0.000003102 -0.000002671 46 1 -0.000000289 0.000001653 -0.000000497 47 1 0.000000286 -0.000001848 -0.000002204 48 1 -0.000000517 0.000002933 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001846 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 0.000000052 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 1.23D-11 DEPred=-3.25D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00311 0.00327 0.00549 0.00615 Eigenvalues --- 0.00859 0.00925 0.01236 0.01472 0.01505 Eigenvalues --- 0.01686 0.01838 0.01925 0.02092 0.02104 Eigenvalues --- 0.02150 0.02162 0.02175 0.02197 0.02202 Eigenvalues --- 0.02207 0.02214 0.02215 0.02245 0.02256 Eigenvalues --- 0.02269 0.02280 0.02289 0.02322 0.02478 Eigenvalues --- 0.02514 0.02546 0.02738 0.03030 0.03896 Eigenvalues --- 0.04939 0.05164 0.05285 0.05591 0.05610 Eigenvalues --- 0.05685 0.06027 0.06371 0.06529 0.07049 Eigenvalues --- 0.07696 0.08320 0.08507 0.09330 0.12355 Eigenvalues --- 0.14536 0.15272 0.15569 0.15931 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16025 0.16061 0.16138 0.16419 0.17079 Eigenvalues --- 0.17492 0.19583 0.20181 0.21962 0.22210 Eigenvalues --- 0.22771 0.22894 0.23265 0.23863 0.24037 Eigenvalues --- 0.24155 0.24711 0.24860 0.24999 0.25159 Eigenvalues --- 0.25279 0.25818 0.25874 0.26505 0.27215 Eigenvalues --- 0.28317 0.28915 0.29564 0.30491 0.31891 Eigenvalues --- 0.32493 0.32778 0.33331 0.34511 0.34515 Eigenvalues --- 0.34562 0.34649 0.34791 0.34879 0.35095 Eigenvalues --- 0.35449 0.35488 0.35529 0.35580 0.35654 Eigenvalues --- 0.35734 0.35760 0.35999 0.36065 0.36179 Eigenvalues --- 0.36328 0.40053 0.41645 0.42020 0.42634 Eigenvalues --- 0.43290 0.43638 0.44194 0.45910 0.46215 Eigenvalues --- 0.46509 0.46866 0.47516 0.47693 0.47852 Eigenvalues --- 0.48292 0.49005 0.49923 0.50025 0.51845 Eigenvalues --- 0.52569 0.53602 0.54908 0.56377 0.61110 Eigenvalues --- 0.64750 0.65944 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.95781371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36549 0.63451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 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3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 -0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.498752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700273 2.596329 2 9 0 -3.549662 -1.002000 1.765915 3 9 0 -6.991688 -0.957358 -1.399735 4 8 0 -0.814811 0.237188 -1.265034 5 7 0 -2.120114 2.019276 0.700928 6 7 0 1.556024 -1.052317 0.249755 7 7 0 -1.849530 2.725938 -0.421271 8 7 0 -3.659730 3.572198 0.623197 9 7 0 8.633988 0.988754 -1.670969 10 6 0 -1.514324 -0.222075 -0.134159 11 6 0 -0.878578 -1.580386 0.289268 12 6 0 -1.368063 0.817733 1.004620 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819055 -2.561671 -0.885890 15 6 0 0.489752 -1.407739 0.898005 16 6 0 -3.943013 -0.807272 0.486956 17 6 0 -3.470915 -0.246527 -1.766914 18 6 0 2.659373 -0.983854 1.074637 19 6 0 -5.286035 -0.989785 0.207516 20 6 0 -4.810008 -0.418963 -2.100421 21 6 0 -3.204867 2.529817 1.300452 22 6 0 2.418029 -1.299652 2.383135 23 6 0 -5.695231 -0.787695 -1.101147 24 6 0 3.954497 -0.573914 0.498162 25 6 0 -2.799916 3.644696 -0.422042 26 6 0 5.152636 -0.726703 1.207162 27 6 0 3.991153 -0.017115 -0.786158 28 6 0 6.358194 -0.324413 0.655389 29 6 0 5.191286 0.386677 -1.349554 30 6 0 6.380416 0.235364 -0.627557 31 6 0 7.626705 0.651727 -1.204685 32 1 0 -1.529841 -1.997152 1.062297 33 1 0 -0.314040 1.082039 1.108798 34 1 0 -1.736538 0.429515 1.952993 35 1 0 -0.160764 -2.178919 -1.666565 36 1 0 -1.815331 -2.714735 -1.307430 37 1 0 -0.436295 -3.526745 -0.545864 38 1 0 -1.013352 1.183854 -1.365584 39 1 0 -2.758263 0.035213 -2.532147 40 1 0 -5.982869 -1.277177 0.984375 41 1 0 -5.163848 -0.271727 -3.113467 42 1 0 -3.614392 2.120751 2.212621 43 1 0 3.102980 -1.306422 3.217975 44 1 0 -2.867340 4.390610 -1.200738 45 1 0 5.153025 -1.174111 2.194795 46 1 0 3.064974 0.097309 -1.336586 47 1 0 7.281095 -0.447520 1.210425 48 1 0 5.211036 0.819433 -2.343298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073820 3.507979 6.083204 2.957137 0.000000 6 N 2.560102 5.326285 8.705930 3.094878 4.811678 7 N 5.960363 4.644540 6.400457 2.824262 1.353484 8 N 7.159500 4.716059 5.975875 4.772973 2.188156 9 N 9.347889 12.814703 15.748736 9.487331 11.060678 10 C 3.850944 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392383 3.829940 12 C 3.663067 2.941151 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113497 6.398379 2.824425 5.019544 15 C 1.744963 4.151477 7.839285 3.014366 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247425 9.963242 4.362907 5.657027 19 C 6.542922 2.333184 2.343834 4.864742 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585641 21 C 5.943234 3.579004 5.813038 4.189300 1.340436 22 C 1.715500 6.006905 10.147416 5.110995 5.868548 23 C 7.498079 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622524 11.116115 5.149082 6.608074 25 C 7.097760 5.190477 6.301249 4.032665 2.089301 26 C 4.705409 8.724562 12.423112 6.530793 7.790351 27 C 4.969010 8.021656 11.040078 4.836454 6.611044 28 C 6.079410 9.992898 13.521963 7.446839 8.796400 29 C 6.287238 9.382897 12.256990 6.008552 7.767009 30 C 6.759309 10.289132 13.447379 7.223411 8.786707 31 C 8.190313 11.682057 14.707978 8.451904 10.025070 32 H 2.775151 2.359043 6.080670 3.304545 4.075624 33 H 3.333978 3.904391 7.419087 2.568973 2.075253 34 H 3.346757 2.317683 6.385985 3.352949 2.059646 35 H 4.388154 4.965047 6.944417 2.535069 5.202780 36 H 4.787439 3.922603 5.467318 3.117159 5.151432 37 H 3.827430 4.627279 7.092533 3.850671 5.928582 38 H 5.212740 4.584443 6.350311 0.972474 2.488639 39 H 6.458870 4.491710 4.493266 2.328814 3.846624 40 H 6.949305 2.570413 2.608444 5.836263 5.086042 41 H 8.353302 5.191075 2.597685 4.752875 5.390976 42 H 5.823628 3.155203 5.824946 4.845569 2.127998 43 H 2.452358 6.816069 11.106188 6.150543 6.684049 44 H 8.043669 6.192482 6.756523 4.633349 3.130160 45 H 4.439003 8.714948 12.667347 7.041111 8.082568 46 H 4.898494 7.388329 10.112011 3.882965 5.893264 47 H 6.779918 10.859158 14.518443 8.493551 9.732801 48 H 7.108315 9.846476 12.367448 6.149187 8.028244 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980666 2.254749 0.000000 9 N 7.612669 10.699707 12.770000 0.000000 10 C 3.203706 2.980869 4.424123 10.335190 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552070 2.430273 3.603374 10.355147 1.549004 13 C 4.652375 3.361872 4.203448 11.780955 1.536038 14 C 3.034607 5.407084 6.926119 10.128272 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547054 16 C 5.509603 4.206082 4.390737 12.886556 2.574251 17 C 5.475982 3.643514 4.508985 12.168148 2.548477 18 C 1.379310 6.027480 7.803363 6.864806 4.411490 19 C 6.842476 5.100151 4.861003 14.184865 3.864185 20 C 6.815485 4.634045 4.966951 13.524317 3.842719 21 C 6.049937 2.199939 1.323682 12.302956 3.533972 22 C 2.314203 6.502472 7.985704 7.765997 4.791800 23 C 7.380764 5.253310 5.111291 14.450156 4.328392 24 C 2.458302 6.739519 8.670774 5.389313 5.516487 25 C 6.441076 1.321873 1.355381 11.804576 4.085039 26 C 3.736076 7.975140 9.822391 4.831795 6.819248 27 C 2.841586 6.463054 8.567699 4.832244 5.547737 28 C 4.873932 8.822164 10.749112 3.509358 7.912673 29 C 4.224171 7.477095 9.611440 3.509702 6.842000 30 C 5.069768 8.601019 10.653796 2.595168 7.923358 31 C 6.470883 9.732169 11.800589 1.160012 9.244889 32 H 3.327988 4.960924 5.978872 10.940284 2.140712 33 H 2.964890 2.720523 4.198850 9.370327 2.164795 34 H 3.992219 3.305066 3.917076 10.999712 2.197761 35 H 2.808714 5.334820 7.110634 9.347825 2.830129 36 H 4.068721 5.512474 6.830421 11.092171 2.771375 37 H 3.274925 6.411614 7.883668 10.194392 3.500355 38 H 3.769812 1.992221 4.082003 9.654145 1.934947 39 H 5.247359 3.538586 4.824841 11.464479 2.713655 40 H 7.577938 5.923282 5.389237 15.027902 4.725701 41 H 7.554950 5.217146 5.567835 13.930179 4.711450 42 H 6.376081 3.227751 2.152911 12.899089 3.925111 43 H 3.356780 7.350606 8.733159 7.730567 5.807935 44 H 7.162090 2.101104 2.150446 12.003095 4.923932 45 H 4.091018 8.431486 10.132227 5.633758 7.126285 46 H 2.472862 5.647995 7.819031 5.649815 4.745293 47 H 5.836531 9.803142 11.670674 3.492225 8.900457 48 H 4.856592 7.561782 9.750297 3.492463 7.155104 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836891 4.492096 17 C 3.567531 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412580 5.890421 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860069 5.831910 20 C 4.745067 4.797675 2.438531 4.689775 6.168930 21 C 4.829895 2.528359 3.456514 6.032863 5.414473 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075605 5.073070 2.792453 5.193305 6.529554 24 C 4.941178 5.524747 7.021465 5.352904 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160101 6.704165 8.326896 6.588556 4.722486 27 C 5.226341 5.711835 7.009545 5.442684 4.126748 28 C 7.354072 7.818025 9.424772 7.674227 5.972526 29 C 6.587740 6.982335 8.278101 6.710584 5.511431 30 C 7.538601 7.939904 9.404353 7.728035 6.302940 31 C 8.919308 9.263608 10.706121 9.042036 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073250 35 H 2.167668 4.191983 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781112 3.754932 39 H 3.755497 3.879912 2.130493 3.635174 4.939398 40 H 5.160319 5.068086 3.424301 5.640283 6.474514 41 H 5.626253 5.705571 3.422498 5.392880 7.024643 42 H 4.988223 2.864107 3.753011 6.272140 5.569780 43 H 4.950271 5.422287 7.181831 5.813753 3.495924 44 H 6.467463 4.458350 4.880812 7.254571 7.021085 45 H 6.338480 6.921600 8.607568 6.861609 4.845860 46 H 4.583630 5.064788 6.148615 4.728528 3.726974 47 H 8.289281 8.743635 10.415970 8.629983 6.866001 48 H 7.054994 7.381945 8.513976 7.065260 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796948 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145793 6.840044 4.232419 4.778883 22 C 6.655884 7.280910 1.367531 8.011364 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770103 1.475710 9.254451 9.142932 25 C 4.685399 4.171395 7.312138 5.296748 4.834331 26 C 9.124473 9.134622 2.509990 10.489726 10.501861 27 C 8.074414 7.529739 2.484105 9.380815 8.907817 28 C 10.313893 10.123487 3.780463 11.671820 11.503572 29 C 9.393280 8.695336 3.763726 10.681450 10.061747 30 C 10.435632 9.928700 4.269674 11.760290 11.305886 31 C 11.783408 11.148100 5.704806 13.093041 12.514813 32 H 2.751405 3.851869 4.310040 3.981763 4.822133 33 H 4.138312 4.472210 3.620810 5.461272 5.724144 34 H 2.923601 4.159664 4.700336 4.202384 5.157161 35 H 4.563384 3.834229 4.110419 5.585215 4.990105 36 H 3.374205 3.007346 5.356600 4.161286 3.855839 37 H 4.556240 4.632463 4.321513 5.524829 5.586084 38 H 3.997424 2.871702 4.913507 5.045312 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414562 4.632633 7.091805 4.060821 5.146064 43 H 7.573218 8.317968 2.212405 8.918447 9.575401 44 H 5.569862 4.710403 8.037833 6.064809 5.264540 45 H 9.262245 9.535612 2.740301 10.628134 10.875714 46 H 7.297633 6.559059 2.673466 8.561856 7.928766 47 H 11.253152 11.158435 4.654718 12.618742 12.536239 48 H 9.718700 8.766115 4.630886 10.953010 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793274 8.844621 0.000000 24 C 7.844317 2.537824 9.783698 0.000000 25 C 2.091393 7.716381 5.337614 8.016578 0.000000 26 C 8.970032 3.031379 11.090908 1.400558 9.219897 27 C 7.913502 3.763514 9.722091 1.400302 7.723992 28 C 10.000743 4.411473 12.189549 2.421720 10.039206 29 C 9.061510 4.946475 10.952494 2.422072 8.679532 30 C 10.042877 5.207787 12.128157 2.794146 9.795114 31 C 11.275011 6.618960 13.399874 4.229302 10.875882 32 H 4.832793 4.220995 4.847036 5.694016 5.970494 33 H 3.238777 3.841951 6.110399 4.619033 3.884618 34 H 2.644441 4.520561 5.145933 5.959134 4.136297 35 H 6.343654 4.880917 5.734591 4.919091 6.513712 36 H 6.019733 5.791724 4.337011 6.413594 6.495820 37 H 6.910558 4.656838 5.955430 5.393352 7.551926 38 H 3.704336 5.656419 5.086937 5.589528 3.183995 39 H 4.594705 7.261946 3.369083 7.390193 4.181225 40 H 4.723390 8.516580 2.161418 9.974078 6.027772 41 H 5.582914 9.420940 2.144300 9.812206 5.307571 42 H 1.080323 6.936738 4.875450 8.215148 3.150750 43 H 7.627750 1.079889 9.814908 2.942623 8.521001 44 H 3.135670 8.553266 5.900994 8.606405 1.080418 45 H 9.185493 2.744345 11.344479 2.162237 9.660124 46 H 7.223709 4.025712 8.807943 2.146646 6.915004 47 H 10.900828 5.074523 13.184996 3.404342 11.001725 48 H 9.328974 5.884775 11.093803 3.405026 8.709115 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758973 4.830495 6.833915 6.069237 6.967605 34 H 7.025228 6.364658 8.232671 7.674855 8.519499 35 H 6.212846 4.763079 7.164319 5.943670 7.049491 36 H 7.669941 6.423716 8.739153 7.662455 8.737023 37 H 6.492263 5.654868 7.606773 6.901482 7.786377 38 H 6.949004 5.179106 7.790949 6.255660 7.490803 39 H 8.783238 6.971789 9.664342 8.044712 9.337183 40 H 11.151329 10.208020 12.382158 11.535917 12.559336 41 H 11.193957 9.449615 12.122891 10.524908 11.819768 42 H 9.272524 8.450293 10.385387 9.655882 10.560183 43 H 2.929255 4.299331 4.257652 5.299993 5.282689 44 H 9.813505 8.163262 10.525546 8.999726 10.154584 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282077 3.310854 0.000000 34 H 9.883857 2.593218 1.778188 0.000000 35 H 8.298829 3.058448 4.284854 4.731616 0.000000 36 H 10.024752 2.492396 4.744209 4.530218 1.775857 37 H 9.105253 2.474203 4.898340 4.856635 1.774408 38 H 8.657923 4.034870 2.573319 3.479222 3.482203 39 H 10.487602 4.308081 4.508497 4.616912 3.521167 40 H 13.918806 4.511529 6.141417 4.677857 6.460459 41 H 12.965124 5.798284 6.571212 6.156883 5.546328 42 H 11.840534 4.756650 3.631758 2.540476 6.742610 43 H 6.622564 5.156267 4.672194 5.294770 5.939024 44 H 11.140208 6.907513 4.774928 5.187968 7.120481 45 H 4.583584 6.827931 6.013185 7.077864 6.645005 46 H 4.597191 5.590504 4.285713 5.829769 3.961752 47 H 2.675920 8.947396 7.748287 9.090561 8.164317 48 H 2.675821 8.060438 6.520153 8.177955 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154563 4.693016 2.392688 0.000000 40 H 4.968633 6.177918 6.022880 4.948371 0.000000 41 H 4.521351 6.287884 4.732908 2.493789 4.298143 42 H 6.245742 7.042992 4.521807 5.253117 4.320207 43 H 6.830257 5.623413 6.644899 8.319739 9.356414 44 H 7.183594 8.308029 3.707793 4.555658 6.826789 45 H 7.949659 6.654817 7.500700 9.294887 11.201959 46 H 5.632567 5.100773 4.220683 5.945024 9.441374 47 H 9.706947 8.492601 8.837141 10.725138 13.291809 48 H 7.933045 7.349311 6.311239 8.010019 11.864767 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464138 7.607847 0.000000 44 H 5.538038 4.166698 9.360872 0.000000 45 H 11.637431 9.366110 2.295013 10.335473 0.000000 46 H 8.426565 7.829758 4.766123 7.324154 4.295011 47 H 13.175870 11.238863 4.714299 11.498345 2.454710 48 H 10.460497 10.016886 6.315926 8.906116 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553619678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132474751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2286 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 2402 911. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000574 -0.000003552 -0.000002368 2 9 0.000000412 -0.000002265 -0.000000407 3 9 -0.000000354 0.000002078 0.000000526 4 8 -0.000000307 0.000001662 0.000000624 5 7 0.000000332 -0.000000834 0.000003117 6 7 0.000000111 -0.000000370 -0.000001689 7 7 -0.000000242 0.000000425 0.000004263 8 7 0.000000200 -0.000000602 0.000005828 9 7 -0.000000298 0.000002045 -0.000000607 10 6 0.000000001 0.000000205 0.000000241 11 6 0.000000045 -0.000000380 -0.000001823 12 6 0.000000238 -0.000001292 0.000001556 13 6 -0.000000069 0.000000676 0.000000209 14 6 -0.000000278 0.000001169 -0.000003137 15 6 0.000000083 -0.000001321 -0.000001821 16 6 0.000000090 -0.000000606 0.000000098 17 6 -0.000000451 0.000002405 0.000000552 18 6 0.000000325 -0.000001532 -0.000001783 19 6 -0.000000027 -0.000000108 0.000000003 20 6 -0.000000524 0.000002897 0.000000733 21 6 0.000000512 -0.000001728 0.000004410 22 6 0.000000548 -0.000003327 -0.000002275 23 6 -0.000000239 0.000001628 0.000000402 24 6 0.000000066 -0.000000850 -0.000001601 25 6 0.000000175 0.000000498 0.000005633 26 6 0.000000225 -0.000001862 -0.000002138 27 6 -0.000000175 0.000000913 -0.000000796 28 6 0.000000167 -0.000001096 -0.000001906 29 6 -0.000000251 0.000001671 -0.000000547 30 6 -0.000000007 0.000000682 -0.000001135 31 6 -0.000000488 0.000001245 -0.000000740 32 1 0.000000196 -0.000001419 -0.000002191 33 1 0.000000299 -0.000001527 0.000001645 34 1 0.000000492 -0.000002613 0.000001110 35 1 -0.000000449 0.000002209 -0.000002771 36 1 -0.000000388 0.000001778 -0.000003097 37 1 -0.000000225 0.000000712 -0.000004513 38 1 -0.000000285 0.000001851 0.000001950 39 1 -0.000000589 0.000003420 0.000000820 40 1 0.000000211 -0.000001156 -0.000000160 41 1 -0.000000733 0.000004289 0.000000991 42 1 0.000000588 -0.000002885 0.000003885 43 1 0.000000730 -0.000004449 -0.000002378 44 1 -0.000000186 0.000001677 0.000006685 45 1 0.000000509 -0.000003165 -0.000002691 46 1 -0.000000306 0.000001693 -0.000000486 47 1 0.000000279 -0.000001888 -0.000002216 48 1 -0.000000536 0.000002994 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000096 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 2.86D-11 DEPred=-5.50D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00127 0.00289 0.00369 0.00471 0.00679 Eigenvalues --- 0.00860 0.00953 0.01101 0.01417 0.01506 Eigenvalues --- 0.01722 0.01875 0.01952 0.02095 0.02103 Eigenvalues --- 0.02141 0.02157 0.02166 0.02196 0.02205 Eigenvalues --- 0.02212 0.02215 0.02232 0.02245 0.02253 Eigenvalues --- 0.02273 0.02280 0.02289 0.02336 0.02470 Eigenvalues --- 0.02511 0.02655 0.02780 0.03066 0.03904 Eigenvalues --- 0.04942 0.05116 0.05270 0.05526 0.05610 Eigenvalues --- 0.05690 0.06070 0.06413 0.06529 0.06997 Eigenvalues --- 0.07697 0.08421 0.08504 0.09338 0.12293 Eigenvalues --- 0.14662 0.15109 0.15564 0.15959 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16017 Eigenvalues --- 0.16026 0.16069 0.16147 0.16386 0.17112 Eigenvalues --- 0.17557 0.19458 0.20437 0.21961 0.22260 Eigenvalues --- 0.22804 0.22976 0.23338 0.23840 0.24124 Eigenvalues --- 0.24233 0.24804 0.24879 0.24940 0.25159 Eigenvalues --- 0.25313 0.25827 0.25902 0.26516 0.27128 Eigenvalues --- 0.28309 0.28812 0.29581 0.30890 0.31945 Eigenvalues --- 0.32586 0.32864 0.33075 0.34516 0.34521 Eigenvalues --- 0.34572 0.34664 0.34778 0.34874 0.35124 Eigenvalues --- 0.35478 0.35489 0.35542 0.35579 0.35657 Eigenvalues --- 0.35740 0.35759 0.36006 0.36069 0.36228 Eigenvalues --- 0.36263 0.39976 0.41770 0.42025 0.42635 Eigenvalues --- 0.43242 0.43643 0.44247 0.45892 0.46207 Eigenvalues --- 0.46495 0.46871 0.47558 0.47700 0.47856 Eigenvalues --- 0.48294 0.48951 0.50089 0.50235 0.51885 Eigenvalues --- 0.52548 0.53614 0.54905 0.56364 0.61045 Eigenvalues --- 0.64600 0.65335 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.51803333D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43510 0.56490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 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0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000015 0.000004 NO Predicted change in Energy=-2.208250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700289 2.596321 2 9 0 -3.549658 -1.001980 1.765920 3 9 0 -6.991695 -0.957344 -1.399717 4 8 0 -0.814813 0.237177 -1.265046 5 7 0 -2.120101 2.019274 0.700921 6 7 0 1.556022 -1.052326 0.249750 7 7 0 -1.849531 2.725929 -0.421285 8 7 0 -3.659709 3.572204 0.623207 9 7 0 8.633983 0.988784 -1.670949 10 6 0 -1.514323 -0.222081 -0.134167 11 6 0 -0.878580 -1.580394 0.289259 12 6 0 -1.368051 0.817728 1.004610 13 6 0 -2.998792 -0.433054 -0.467718 14 6 0 -0.819059 -2.561677 -0.885901 15 6 0 0.489749 -1.407751 0.897998 16 6 0 -3.943013 -0.807261 0.486961 17 6 0 -3.470920 -0.246537 -1.766915 18 6 0 2.659370 -0.983863 1.074634 19 6 0 -5.286037 -0.989767 0.207528 20 6 0 -4.810015 -0.418968 -2.100416 21 6 0 -3.204842 2.529823 1.300460 22 6 0 2.418024 -1.299665 2.383130 23 6 0 -5.695237 -0.787686 -1.101136 24 6 0 3.954493 -0.573916 0.498163 25 6 0 -2.799911 3.644692 -0.422045 26 6 0 5.152630 -0.726697 1.207167 27 6 0 3.991151 -0.017119 -0.786158 28 6 0 6.358187 -0.324399 0.655399 29 6 0 5.191283 0.386680 -1.349549 30 6 0 6.380411 0.235377 -0.627547 31 6 0 7.626699 0.651749 -1.204669 32 1 0 -1.529845 -1.997159 1.062287 33 1 0 -0.314026 1.082031 1.108779 34 1 0 -1.736519 0.429513 1.952986 35 1 0 -0.160763 -2.178928 -1.666573 36 1 0 -1.815334 -2.714736 -1.307443 37 1 0 -0.436304 -3.526754 -0.545874 38 1 0 -1.013358 1.183842 -1.365601 39 1 0 -2.758269 0.035193 -2.532153 40 1 0 -5.982870 -1.277150 0.984391 41 1 0 -5.163857 -0.271739 -3.113462 42 1 0 -3.614354 2.120763 2.212637 43 1 0 3.102973 -1.306436 3.217972 44 1 0 -2.867343 4.390602 -1.200744 45 1 0 5.153018 -1.174103 2.194802 46 1 0 3.064973 0.097298 -1.336590 47 1 0 7.281087 -0.447499 1.210440 48 1 0 5.211035 0.819435 -2.343294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447666 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073819 3.507967 6.083204 2.957139 0.000000 6 N 2.560102 5.326282 8.705931 3.094880 4.811669 7 N 5.960369 4.644524 6.400444 2.824262 1.353483 8 N 7.159495 4.716043 5.975881 4.772980 2.188156 9 N 9.347888 12.814692 15.748739 9.487329 11.060651 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106404 6.372676 2.392382 3.829941 12 C 3.663066 2.941146 6.368441 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113512 6.398385 2.824421 5.019544 15 C 1.744963 4.151476 7.839283 3.014370 4.312152 16 C 5.234450 1.352176 3.588390 3.734436 3.370175 17 C 6.251616 3.613560 3.610532 2.746044 3.612316 18 C 2.534284 6.247418 9.963241 4.362910 5.657016 19 C 6.542916 2.333184 2.343834 4.864741 4.395556 20 C 7.400455 4.108158 2.353839 4.134007 4.585646 21 C 5.943226 3.578993 5.813050 4.189306 1.340437 22 C 1.715500 6.006896 10.147410 5.110999 5.868540 23 C 7.498073 3.587400 1.341171 4.989564 4.889584 24 C 3.981524 7.622515 11.116115 5.149083 6.608058 25 C 7.097762 5.190460 6.301240 4.032669 2.089301 26 C 4.705409 8.724552 12.423111 6.530794 7.790331 27 C 4.969010 8.021649 11.040081 4.836454 6.611029 28 C 6.079410 9.992887 13.521963 7.446839 8.796377 29 C 6.287238 9.382888 12.256993 6.008551 7.766990 30 C 6.759309 10.289121 13.447381 7.223410 8.786684 31 C 8.190312 11.682046 14.707980 8.451902 10.025044 32 H 2.775151 2.359052 6.080665 3.304544 4.075625 33 H 3.333984 3.904389 7.419088 2.568970 2.075253 34 H 3.346749 2.317680 6.385990 3.352949 2.059646 35 H 4.388152 4.965061 6.944430 2.535068 5.202781 36 H 4.787440 3.922623 5.467326 3.117151 5.151433 37 H 3.827430 4.627294 7.092536 3.850669 5.928582 38 H 5.212749 4.584437 6.350304 0.972474 2.488643 39 H 6.458868 4.491710 4.493266 2.328815 3.846635 40 H 6.949298 2.570414 2.608443 5.836263 5.086034 41 H 8.353297 5.191075 2.597685 4.752875 5.390984 42 H 5.823613 3.155197 5.824971 4.845576 2.127998 43 H 2.452357 6.816059 11.106181 6.150548 6.684040 44 H 8.043674 6.192463 6.756508 4.633353 3.130160 45 H 4.439002 8.714938 12.667344 7.041112 8.082548 46 H 4.898494 7.388324 10.112014 3.882966 5.893254 47 H 6.779918 10.859146 14.518443 8.493551 9.732775 48 H 7.108315 9.846469 12.367453 6.149186 8.028226 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699691 12.769968 0.000000 10 C 3.203704 2.980866 4.424127 10.335182 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552059 2.430273 3.603374 10.355122 1.549004 13 C 4.652375 3.361864 4.203454 11.780952 1.536038 14 C 3.034609 5.407080 6.926125 10.128281 2.553861 15 C 1.297494 4.929508 6.487948 8.869690 2.547053 16 C 5.509602 4.206067 4.390733 12.886550 2.574251 17 C 5.475982 3.643511 4.509003 12.168151 2.548477 18 C 1.379310 6.027480 7.803351 6.864806 4.411487 19 C 6.842475 5.100135 4.860999 14.184861 3.864185 20 C 6.815486 4.634039 4.966969 13.524322 3.842719 21 C 6.049926 2.199939 1.323682 12.302920 3.533976 22 C 2.314203 6.502475 7.985692 7.765996 4.791798 23 C 7.380764 5.253298 5.111298 14.450158 4.328392 24 C 2.458302 6.739514 8.670757 5.389313 5.516482 25 C 6.441074 1.321873 1.355381 11.804556 4.085039 26 C 3.736077 7.975133 9.822366 4.831795 6.819243 27 C 2.841585 6.463049 8.567684 4.832244 5.547733 28 C 4.873933 8.822154 10.749084 3.509357 7.912667 29 C 4.224171 7.477087 9.611420 3.509702 6.841995 30 C 5.069768 8.601008 10.653770 2.595168 7.923352 31 C 6.470883 9.732156 11.800560 1.160012 9.244882 32 H 3.327988 4.960922 5.978873 10.940285 2.140712 33 H 2.964876 2.720527 4.198849 9.370296 2.164794 34 H 3.992204 3.305066 3.917075 10.999682 2.197762 35 H 2.808715 5.334819 7.110642 9.347833 2.830130 36 H 4.068722 5.512465 6.830428 11.092178 2.771373 37 H 3.274931 6.411612 7.883672 10.194409 3.500355 38 H 3.769817 1.992222 4.082010 9.654142 1.934946 39 H 5.247360 3.538590 4.824866 11.464485 2.713655 40 H 7.577938 5.923264 5.389226 15.027896 4.725702 41 H 7.554951 5.217143 5.567859 13.930188 4.711450 42 H 6.376065 3.227750 2.152911 12.899045 3.925117 43 H 3.356780 7.350609 8.733144 7.730565 5.807933 44 H 7.162092 2.101104 2.150446 12.003081 4.923931 45 H 4.091019 8.431480 10.132201 5.633757 7.126281 46 H 2.472861 5.647994 7.819024 5.649815 4.745290 47 H 5.836532 9.803130 11.670642 3.492224 8.900450 48 H 4.856592 7.561774 9.750280 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836902 4.492095 17 C 3.567527 3.638140 1.394850 3.628833 4.912950 18 C 3.672840 4.412567 5.890418 4.293327 2.217687 19 C 4.447605 4.387823 2.448954 4.860080 5.831909 20 C 4.745064 4.797679 2.438531 4.689774 6.168928 21 C 4.829897 2.528359 3.456523 6.032869 5.414468 22 C 3.915445 4.551707 6.182252 4.770529 2.436298 23 C 5.075604 5.073071 2.792453 5.193311 6.529553 24 C 4.941178 5.524730 7.021463 5.352908 3.586029 25 C 5.612395 3.475239 4.082848 6.531306 6.171835 26 C 6.160102 6.704145 8.326893 6.588563 4.722487 27 C 5.226340 5.711818 7.009544 5.442687 4.126748 28 C 7.354073 7.818003 9.424768 7.674235 5.972527 29 C 6.587740 6.982316 8.278099 6.710588 5.511431 30 C 7.538601 7.939882 9.404350 7.728041 6.302940 31 C 8.919309 9.263584 10.706118 9.042044 7.720026 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624785 34 H 2.746593 1.088989 2.863068 4.224717 3.073241 35 H 2.167668 4.191981 3.541149 1.090550 2.755885 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726263 38 H 3.224550 2.424406 2.713392 3.781108 3.754938 39 H 3.755491 3.879917 2.130493 3.635164 4.939397 40 H 5.160324 5.068084 3.424301 5.640297 6.474513 41 H 5.626249 5.705576 3.422498 5.392877 7.024642 42 H 4.988226 2.864106 3.753026 6.272149 5.569771 43 H 4.950271 5.422278 7.181827 5.813754 3.495924 44 H 6.467463 4.458351 4.880806 7.254570 7.021089 45 H 6.338481 6.921581 8.607564 6.861617 4.845861 46 H 4.583628 5.064774 6.148615 4.728528 3.726974 47 H 8.289282 8.743612 10.415965 8.629992 6.866002 48 H 7.054993 7.381926 8.513975 7.065263 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630837 6.796947 0.000000 19 C 1.383873 2.783067 7.992583 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145813 6.840026 4.232422 4.778903 22 C 6.655878 7.280908 1.367531 8.011357 8.551162 23 C 2.364894 2.384049 8.635502 1.385959 1.384966 24 C 7.900960 7.770104 1.475710 9.254447 9.142933 25 C 4.685387 4.171401 7.312134 5.296734 4.834333 26 C 9.124467 9.134623 2.509990 10.489721 10.501862 27 C 8.074411 7.529742 2.484105 9.380814 8.907821 28 C 10.313886 10.123488 3.780463 11.671815 11.503574 29 C 9.393276 8.695339 3.763727 10.681448 10.061751 30 C 10.435626 9.928702 4.269673 11.760286 11.305890 31 C 11.783402 11.148102 5.704806 13.093037 12.514818 32 H 2.751406 3.851861 4.310040 3.981762 4.822126 33 H 4.138311 4.472212 3.620796 5.461272 5.724146 34 H 2.923602 4.159670 4.700317 4.202387 5.157167 35 H 4.563397 3.834233 4.110419 5.585229 4.990112 36 H 3.374221 3.007339 5.356602 4.161301 3.855836 37 H 4.556248 4.632457 4.321520 5.524837 5.586080 38 H 3.997419 2.871698 4.913514 5.045305 4.186115 39 H 3.350880 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839309 2.163298 8.902255 3.399921 1.083116 42 H 3.414571 4.632658 7.091781 4.060836 5.146093 43 H 7.573210 8.317965 2.212405 8.918438 9.575397 44 H 5.569847 4.710405 8.037834 6.064791 5.264537 45 H 9.262239 9.535611 2.740301 10.628128 10.875714 46 H 7.297632 6.559062 2.673466 8.561856 7.928771 47 H 11.253145 11.158435 4.654718 12.618736 12.536241 48 H 9.718697 8.766119 4.630886 10.953010 10.100202 21 22 23 24 25 21 C 0.000000 22 C 6.888670 0.000000 23 C 4.793287 8.844616 0.000000 24 C 7.844294 2.537824 9.783698 0.000000 25 C 2.091393 7.716380 5.337607 8.016571 0.000000 26 C 8.970003 3.031378 11.090906 1.400558 9.219885 27 C 7.913482 3.763514 9.722093 1.400302 7.723986 28 C 10.000711 4.411472 12.189548 2.421720 10.039190 29 C 9.061486 4.946476 10.952496 2.422072 8.679521 30 C 10.042846 5.207786 12.128158 2.794146 9.795099 31 C 11.274977 6.618959 13.399876 4.229301 10.875863 32 H 4.832795 4.220995 4.847031 5.694017 5.970493 33 H 3.238774 3.841946 6.110400 4.619012 3.884620 34 H 2.644440 4.520544 5.145938 5.959111 4.136296 35 H 6.343661 4.880917 5.734603 4.919094 6.513716 36 H 6.019742 5.791725 4.337018 6.413597 6.495817 37 H 6.910562 4.656842 5.955433 5.393363 7.551927 38 H 3.704342 5.656428 5.086930 5.589532 3.183999 39 H 4.594728 7.261946 3.369083 7.390196 4.181240 40 H 4.723387 8.516573 2.161418 9.974074 6.027753 41 H 5.582938 9.420938 2.144300 9.812209 5.307579 42 H 1.080323 6.936713 4.875473 8.215118 3.150750 43 H 7.627730 1.079889 9.814901 2.942623 8.520999 44 H 3.135670 8.553269 5.900981 8.606403 1.080418 45 H 9.185463 2.744344 11.344477 2.162237 9.660111 46 H 7.223697 4.025713 8.807946 2.146646 6.915003 47 H 10.900791 5.074522 13.184995 3.404342 11.001707 48 H 9.328952 5.884775 11.093807 3.405026 8.709106 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435155 32 H 6.803716 6.149692 8.073707 7.528162 8.391180 33 H 5.758950 4.830473 6.833889 6.069211 6.967578 34 H 7.025201 6.364637 8.232642 7.674831 8.519472 35 H 6.212850 4.763081 7.164325 5.943673 7.049497 36 H 7.669948 6.423717 8.739160 7.662457 8.737028 37 H 6.492277 5.654876 7.606789 6.901492 7.786392 38 H 6.949007 5.179109 7.790951 6.255661 7.490803 39 H 8.783241 6.971793 9.664346 8.044717 9.337187 40 H 11.151323 10.208017 12.382151 11.535914 12.559331 41 H 11.193960 9.449621 12.122896 10.524915 11.819774 42 H 9.272486 8.450267 10.385345 9.655851 10.560144 43 H 2.929253 4.299331 4.257651 5.299993 5.282688 44 H 9.813499 8.163261 10.525537 8.999722 10.154576 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282047 3.310859 0.000000 34 H 9.883827 2.593222 1.778188 0.000000 35 H 8.298835 3.058448 4.284847 4.731615 0.000000 36 H 10.024758 2.492397 4.744206 4.530222 1.775857 37 H 9.105269 2.474201 4.898338 4.856635 1.774408 38 H 8.657922 4.034869 2.573322 3.479224 3.482201 39 H 10.487608 4.308071 4.508500 4.616918 3.521164 40 H 13.918801 4.511531 6.141416 4.677859 6.460475 41 H 12.965132 5.798275 6.571215 6.156890 5.546332 42 H 11.840492 4.756655 3.631753 2.540474 6.742618 43 H 6.622563 5.156266 4.672190 5.294752 5.939023 44 H 11.140196 6.907511 4.774931 5.187967 7.120484 45 H 4.583584 6.827933 6.013165 7.077838 6.645010 46 H 4.597191 5.590503 4.285693 5.829752 3.961751 47 H 2.675919 8.947398 7.748261 9.090531 8.164324 48 H 2.675821 8.060438 6.520128 8.177932 6.189051 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980636 4.816083 0.000000 39 H 3.154544 4.693005 2.392687 0.000000 40 H 4.968653 6.177930 6.022873 4.948371 0.000000 41 H 4.521343 6.287876 4.732904 2.493788 4.298142 42 H 6.245757 7.042998 4.521813 5.253143 4.320216 43 H 6.830259 5.623418 6.644908 8.319739 9.356404 44 H 7.183588 8.308028 3.707796 4.555671 6.826766 45 H 7.949667 6.654832 7.500704 9.294889 11.201952 46 H 5.632565 5.100777 4.220687 5.945030 9.441373 47 H 9.706955 8.492619 8.837142 10.725142 13.291801 48 H 7.933046 7.349321 6.311239 8.010026 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040890 0.000000 43 H 10.464135 7.607817 0.000000 44 H 5.538040 4.166698 9.360875 0.000000 45 H 11.637432 9.366070 2.295010 10.335466 0.000000 46 H 8.426572 7.829740 4.766124 7.324158 4.295011 47 H 13.175874 11.238817 4.714297 11.498333 2.454710 48 H 10.460507 10.016858 6.315927 8.906113 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558734965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137590026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1455 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000597 -0.000003575 -0.000002357 2 9 0.000000398 -0.000002338 -0.000000302 3 9 -0.000000485 0.000002046 0.000000437 4 8 -0.000000384 0.000001786 0.000000555 5 7 -0.000000200 -0.000000901 0.000003653 6 7 -0.000000284 -0.000000533 -0.000001595 7 7 0.000000223 0.000000674 0.000004129 8 7 0.000000419 -0.000001001 0.000005824 9 7 -0.000000517 0.000001878 -0.000000556 10 6 -0.000000060 0.000000149 0.000000238 11 6 0.000000032 -0.000000401 -0.000001748 12 6 0.000000358 -0.000001460 0.000001409 13 6 -0.000000224 0.000000645 0.000000381 14 6 -0.000000298 0.000001204 -0.000003101 15 6 0.000000425 -0.000001075 -0.000002069 16 6 0.000000376 -0.000000440 -0.000000298 17 6 -0.000000421 0.000002477 0.000000635 18 6 0.000000162 -0.000001515 -0.000001800 19 6 -0.000000187 -0.000000186 -0.000000086 20 6 -0.000000380 0.000002957 0.000000632 21 6 0.000000442 -0.000001717 0.000004275 22 6 0.000000523 -0.000003352 -0.000002038 23 6 -0.000000168 0.000001544 0.000000706 24 6 0.000000200 -0.000000844 -0.000001625 25 6 -0.000000106 0.000000758 0.000005597 26 6 0.000000393 -0.000001763 -0.000002085 27 6 -0.000000188 0.000000950 -0.000000933 28 6 0.000000065 -0.000001108 -0.000001926 29 6 -0.000000218 0.000001624 -0.000000521 30 6 -0.000000229 0.000000569 -0.000001029 31 6 0.000000000 0.000001489 -0.000000935 32 1 0.000000222 -0.000001466 -0.000002164 33 1 0.000000326 -0.000001482 0.000001648 34 1 0.000000462 -0.000002572 0.000001086 35 1 -0.000000478 0.000002198 -0.000002739 36 1 -0.000000383 0.000001761 -0.000003106 37 1 -0.000000213 0.000000695 -0.000004533 38 1 -0.000000204 0.000001815 0.000001944 39 1 -0.000000577 0.000003470 0.000000862 40 1 0.000000247 -0.000001191 -0.000000146 41 1 -0.000000764 0.000004308 0.000000979 42 1 0.000000594 -0.000002869 0.000003730 43 1 0.000000764 -0.000004457 -0.000002379 44 1 -0.000000148 0.000001660 0.000006712 45 1 0.000000486 -0.000003167 -0.000002662 46 1 -0.000000345 0.000001684 -0.000000475 47 1 0.000000282 -0.000001895 -0.000002220 48 1 -0.000000533 0.000002968 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000066 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= -1.36D-12 DEPred=-2.21D-11 R= 6.18D-02 Trust test= 6.18D-02 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00312 0.00340 0.00505 0.00612 Eigenvalues --- 0.00851 0.00915 0.01209 0.01418 0.01483 Eigenvalues --- 0.01697 0.01859 0.01936 0.02094 0.02104 Eigenvalues --- 0.02148 0.02160 0.02175 0.02195 0.02205 Eigenvalues --- 0.02212 0.02214 0.02224 0.02242 0.02252 Eigenvalues --- 0.02272 0.02278 0.02289 0.02331 0.02481 Eigenvalues --- 0.02513 0.02616 0.02746 0.03051 0.03894 Eigenvalues --- 0.04940 0.05135 0.05291 0.05581 0.05609 Eigenvalues --- 0.05688 0.06014 0.06419 0.06546 0.07136 Eigenvalues --- 0.07675 0.08221 0.08513 0.09325 0.12316 Eigenvalues --- 0.14178 0.15238 0.15503 0.15919 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16025 0.16065 0.16139 0.16424 0.17090 Eigenvalues --- 0.17477 0.19484 0.20735 0.21862 0.22146 Eigenvalues --- 0.22569 0.22850 0.23225 0.23826 0.24074 Eigenvalues --- 0.24127 0.24713 0.24838 0.24996 0.25100 Eigenvalues --- 0.25253 0.25836 0.25863 0.26483 0.27240 Eigenvalues --- 0.28335 0.28998 0.29605 0.30216 0.31868 Eigenvalues --- 0.32288 0.32856 0.33408 0.34500 0.34516 Eigenvalues --- 0.34561 0.34649 0.34828 0.34966 0.35055 Eigenvalues --- 0.35430 0.35488 0.35525 0.35571 0.35641 Eigenvalues --- 0.35716 0.35769 0.35989 0.36059 0.36180 Eigenvalues --- 0.36354 0.40062 0.41704 0.42017 0.42632 Eigenvalues --- 0.43015 0.43617 0.43892 0.45787 0.46264 Eigenvalues --- 0.46551 0.46885 0.47547 0.47672 0.47838 Eigenvalues --- 0.48300 0.48871 0.49775 0.50025 0.52020 Eigenvalues --- 0.52559 0.53561 0.54909 0.56400 0.61206 Eigenvalues --- 0.64837 0.65991 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.04616365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60013880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 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2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000030 0.000004 NO Predicted change in Energy=-1.727866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763647 -1.700279 2.596333 2 9 0 -3.549661 -1.001993 1.765920 3 9 0 -6.991689 -0.957357 -1.399726 4 8 0 -0.814810 0.237178 -1.265037 5 7 0 -2.120109 2.019279 0.700916 6 7 0 1.556023 -1.052317 0.249759 7 7 0 -1.849520 2.725937 -0.421285 8 7 0 -3.659728 3.572197 0.623168 9 7 0 8.633983 0.988772 -1.670963 10 6 0 -1.514323 -0.222078 -0.134159 11 6 0 -0.878579 -1.580387 0.289276 12 6 0 -1.368060 0.817736 1.004615 13 6 0 -2.998791 -0.433056 -0.467714 14 6 0 -0.819059 -2.561678 -0.885878 15 6 0 0.489751 -1.407740 0.898011 16 6 0 -3.943012 -0.807270 0.486960 17 6 0 -3.470916 -0.246533 -1.766911 18 6 0 2.659373 -0.983857 1.074639 19 6 0 -5.286035 -0.989781 0.207523 20 6 0 -4.810010 -0.418968 -2.100417 21 6 0 -3.204867 2.529820 1.300431 22 6 0 2.418032 -1.299659 2.383136 23 6 0 -5.695232 -0.787695 -1.101140 24 6 0 3.954496 -0.573913 0.498164 25 6 0 -2.799908 3.644691 -0.422066 26 6 0 5.152640 -0.726744 1.207145 27 6 0 3.991144 -0.017070 -0.786137 28 6 0 6.358197 -0.324450 0.655373 29 6 0 5.191276 0.386727 -1.349532 30 6 0 6.380412 0.235374 -0.627553 31 6 0 7.626700 0.651742 -1.204680 32 1 0 -1.529842 -1.997149 1.062307 33 1 0 -0.314037 1.082041 1.108791 34 1 0 -1.736536 0.429524 1.952990 35 1 0 -0.160767 -2.178932 -1.666555 36 1 0 -1.815335 -2.714742 -1.307416 37 1 0 -0.436300 -3.526752 -0.545846 38 1 0 -1.013348 1.183844 -1.365591 39 1 0 -2.758264 0.035204 -2.532146 40 1 0 -5.982869 -1.277170 0.984383 41 1 0 -5.163850 -0.271734 -3.113462 42 1 0 -3.614396 2.120756 2.212599 43 1 0 3.102985 -1.306430 3.217974 44 1 0 -2.867329 4.390602 -1.200766 45 1 0 5.153034 -1.174189 2.194761 46 1 0 3.064961 0.097385 -1.336551 47 1 0 7.281103 -0.447589 1.210393 48 1 0 5.211021 0.819518 -2.343261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073831 3.507982 6.083203 2.957137 0.000000 6 N 2.560102 5.326282 8.705929 3.094875 4.811672 7 N 5.960373 4.644546 6.400461 2.824263 1.353484 8 N 7.159513 4.716059 5.975861 4.772968 2.188156 9 N 9.347887 12.814698 15.748734 9.487326 11.060662 10 C 3.850949 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392383 3.829940 12 C 3.663077 2.941153 6.368439 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855122 14 C 3.920811 4.113494 6.398379 2.824425 5.019544 15 C 1.744963 4.151475 7.839285 3.014367 4.312154 16 C 5.234458 1.352176 3.588390 3.734436 3.370183 17 C 6.251623 3.613560 3.610532 2.746043 3.612306 18 C 2.534283 6.247423 9.963242 4.362907 5.657026 19 C 6.542925 2.333184 2.343834 4.864741 4.395562 20 C 7.400464 4.108158 2.353839 4.134006 4.585638 21 C 5.943248 3.579004 5.813026 4.189296 1.340436 22 C 1.715500 6.006906 10.147418 5.110998 5.868555 23 C 7.498082 3.587400 1.341171 4.989563 4.889582 24 C 3.981524 7.622521 11.116114 5.149080 6.608069 25 C 7.097771 5.190481 6.301246 4.032662 2.089301 26 C 4.705410 8.724565 12.423112 6.530796 7.790365 27 C 4.969008 8.021646 11.040076 4.836444 6.611011 28 C 6.079410 9.992899 13.521963 7.446841 8.796409 29 C 6.287237 9.382887 12.256987 6.008542 7.766976 30 C 6.759308 10.289127 13.447377 7.223407 8.786695 31 C 8.190311 11.682052 14.707975 8.451899 10.025055 32 H 2.775150 2.359040 6.080670 3.304545 4.075625 33 H 3.333989 3.904392 7.419087 2.568973 2.075253 34 H 3.346769 2.317684 6.385984 3.352949 2.059646 35 H 4.388150 4.965045 6.944419 2.535069 5.202780 36 H 4.787436 3.922600 5.467319 3.117158 5.151431 37 H 3.827423 4.627276 7.092533 3.850671 5.928582 38 H 5.212745 4.584444 6.350313 0.972474 2.488639 39 H 6.458873 4.491709 4.493266 2.328813 3.846619 40 H 6.949307 2.570413 2.608444 5.836263 5.086044 41 H 8.353306 5.191075 2.597685 4.752874 5.390972 42 H 5.823643 3.155199 5.824928 4.845565 2.127998 43 H 2.452358 6.816072 11.106191 6.150548 6.684059 44 H 8.043679 6.192486 6.756522 4.633346 3.130160 45 H 4.439003 8.714955 12.667346 7.041116 8.082600 46 H 4.898491 7.388313 10.112007 3.882947 5.893207 47 H 6.779919 10.859163 14.518443 8.493555 9.732821 48 H 7.108312 9.846462 12.367445 6.149173 8.028195 6 7 8 9 10 6 N 0.000000 7 N 5.130616 0.000000 8 N 6.980660 2.254749 0.000000 9 N 7.612669 10.699685 12.769982 0.000000 10 C 3.203703 2.980871 4.424119 10.335184 0.000000 11 C 2.491527 4.471247 5.864759 10.046489 1.558355 12 C 3.552065 2.430273 3.603373 10.355136 1.549004 13 C 4.652373 3.361876 4.203440 11.780951 1.536038 14 C 3.034609 5.407085 6.926113 10.128280 2.553860 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509600 4.206087 4.390732 12.886551 2.574251 17 C 5.475980 3.643516 4.508971 12.168145 2.548477 18 C 1.379310 6.027477 7.803364 6.864806 4.411489 19 C 6.842474 5.100156 4.860995 14.184861 3.864185 20 C 6.815484 4.634048 4.966936 13.524315 3.842718 21 C 6.049933 2.199939 1.323682 12.302941 3.533968 22 C 2.314204 6.502477 7.985715 7.765995 4.791803 23 C 7.380762 5.253314 5.111279 14.450153 4.328392 24 C 2.458302 6.739510 8.670770 5.389313 5.516484 25 C 6.441069 1.321873 1.355381 11.804554 4.085037 26 C 3.736073 7.975151 9.822411 4.831795 6.819251 27 C 2.841590 6.463015 8.567662 4.832244 5.547727 28 C 4.873930 8.822169 10.749126 3.509357 7.912674 29 C 4.224174 7.477055 9.611402 3.509701 6.841991 30 C 5.069768 8.601002 10.653784 2.595168 7.923354 31 C 6.470883 9.732150 11.800574 1.160012 9.244884 32 H 3.327988 4.960925 5.978869 10.940285 2.140712 33 H 2.964884 2.720521 4.198852 9.370314 2.164795 34 H 3.992216 3.305066 3.917077 10.999702 2.197761 35 H 2.808716 5.334821 7.110629 9.347833 2.830129 36 H 4.068723 5.512475 6.830413 11.092179 2.771374 37 H 3.274930 6.411616 7.883663 10.194404 3.500355 38 H 3.769806 1.992222 4.081999 9.654133 1.934947 39 H 5.247358 3.538585 4.824827 11.464476 2.713655 40 H 7.577936 5.923288 5.389231 15.027897 4.725701 41 H 7.554949 5.217148 5.567817 13.930178 4.711450 42 H 6.376077 3.227751 2.152911 12.899078 3.925105 43 H 3.356780 7.350612 8.733173 7.730562 5.807939 44 H 7.162083 2.101104 2.150446 12.003071 4.923931 45 H 4.091012 8.431515 10.132268 5.633758 7.126292 46 H 2.472870 5.647930 7.818968 5.649815 4.745276 47 H 5.836528 9.803159 11.670703 3.492224 8.900461 48 H 4.856597 7.561724 9.750238 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836889 4.492095 17 C 3.567532 3.638135 1.394850 3.628838 4.912952 18 C 3.672840 4.412580 5.890420 4.293324 2.217686 19 C 4.447602 4.387824 2.448954 4.860068 5.831910 20 C 4.745068 4.797674 2.438531 4.689777 6.168930 21 C 4.829892 2.528359 3.456506 6.032858 5.414473 22 C 3.915445 4.551723 6.182258 4.770525 2.436298 23 C 5.075605 5.073069 2.792453 5.193306 6.529554 24 C 4.941178 5.524743 7.021464 5.352906 3.586028 25 C 5.612393 3.475239 4.082849 6.531302 6.171833 26 C 6.160098 6.704176 8.326898 6.588544 4.722484 27 C 5.226345 5.711810 7.009538 5.442704 4.126751 28 C 7.354070 7.818031 9.424773 7.674220 5.972525 29 C 6.587744 6.982311 8.278094 6.710603 5.511433 30 C 7.538602 7.939895 9.404349 7.728040 6.302940 31 C 8.919309 9.263598 10.706117 9.042043 7.720026 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073251 35 H 2.167668 4.191983 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713398 3.781112 3.754931 39 H 3.755499 3.879909 2.130492 3.635177 4.939399 40 H 5.160318 5.068086 3.424301 5.640281 6.474513 41 H 5.626255 5.705570 3.422498 5.392883 7.024644 42 H 4.988219 2.864107 3.752999 6.272134 5.569780 43 H 4.950271 5.422296 7.181835 5.813749 3.495925 44 H 6.467462 4.458350 4.880811 7.254569 7.021084 45 H 6.338472 6.921624 8.607572 6.861585 4.845855 46 H 4.583638 5.064744 6.148603 4.728565 3.726978 47 H 8.289277 8.743650 10.415972 8.629968 6.865999 48 H 7.055000 7.381910 8.513967 7.065290 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513226 4.145781 6.840045 4.232410 4.778870 22 C 6.655886 7.280912 1.367531 8.011365 8.551167 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770102 1.475710 9.254449 9.142931 25 C 4.685400 4.171389 7.312136 5.296748 4.834325 26 C 9.124475 9.134623 2.509989 10.489727 10.501861 27 C 8.074406 7.529735 2.484105 9.380809 8.907815 28 C 10.313893 10.123487 3.780463 11.671820 11.503571 29 C 9.393272 8.695332 3.763726 10.681444 10.061744 30 C 10.435628 9.928697 4.269673 11.760286 11.305884 31 C 11.783403 11.148097 5.704806 13.093038 12.514811 32 H 2.751404 3.851870 4.310039 3.981762 4.822134 33 H 4.138312 4.472209 3.620810 5.461272 5.724143 34 H 2.923600 4.159663 4.700336 4.202383 5.157159 35 H 4.563383 3.834231 4.110418 5.585215 4.990107 36 H 3.374204 3.007348 5.356600 4.161285 3.855841 37 H 4.556237 4.632465 4.321513 5.524827 5.586085 38 H 3.997426 2.871703 4.913505 5.045314 4.186122 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414550 4.632618 7.091809 4.060807 5.146047 43 H 7.573221 8.317971 2.212404 8.918450 9.575404 44 H 5.569864 4.710398 8.037830 6.064811 5.264535 45 H 9.262250 9.535613 2.740300 10.628136 10.875714 46 H 7.297621 6.559053 2.673466 8.561847 7.928762 47 H 11.253155 11.158436 4.654718 12.618743 12.536239 48 H 9.718689 8.766109 4.630886 10.953002 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888698 0.000000 23 C 4.793263 8.844623 0.000000 24 C 7.844314 2.537824 9.783697 0.000000 25 C 2.091393 7.716389 5.337611 8.016571 0.000000 26 C 8.970052 3.031381 11.090908 1.400558 9.219913 27 C 7.913469 3.763510 9.722087 1.400302 7.723952 28 C 10.000757 4.411473 12.189549 2.421720 10.039215 29 C 9.061477 4.946472 10.952490 2.422072 8.679490 30 C 10.042867 5.207785 12.128155 2.794146 9.795098 31 C 11.274999 6.618958 13.399872 4.229301 10.875862 32 H 4.832790 4.220995 4.847036 5.694016 5.970494 33 H 3.238779 3.841959 6.110399 4.619028 3.884618 34 H 2.644442 4.520568 5.145932 5.959131 4.136297 35 H 6.343650 4.880914 5.734592 4.919093 6.513709 36 H 6.019726 5.791722 4.337011 6.413596 6.495816 37 H 6.910554 4.656833 5.955430 5.393357 7.551924 38 H 3.704333 5.656422 5.086938 5.589522 3.183992 39 H 4.594693 7.261949 3.369083 7.390192 4.181216 40 H 4.723384 8.516581 2.161418 9.974076 6.027774 41 H 5.582900 9.420943 2.144300 9.812206 5.307563 42 H 1.080323 6.936751 4.875432 8.215148 3.150750 43 H 7.627764 1.079889 9.814911 2.942622 8.521012 44 H 3.135670 8.553273 5.900993 8.606397 1.080418 45 H 9.185533 2.744351 11.344480 2.162237 9.660159 46 H 7.223652 4.025707 8.807937 2.146646 6.914937 47 H 10.900855 5.074525 13.184997 3.404342 11.001748 48 H 9.328922 5.884771 11.093798 3.405026 8.709052 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803711 6.149695 8.073703 7.528165 8.391180 33 H 5.758987 4.830464 6.833923 6.069208 6.967595 34 H 7.025239 6.364635 8.232678 7.674833 8.519491 35 H 6.212833 4.763102 7.164310 5.943692 7.049497 36 H 7.669931 6.423735 8.739146 7.662473 8.737028 37 H 6.492247 5.654898 7.606764 6.901510 7.786387 38 H 6.949009 5.179083 7.790951 6.255638 7.490793 39 H 8.783238 6.971785 9.664341 8.044709 9.337181 40 H 11.151330 10.208013 12.382158 11.535910 12.559332 41 H 11.193956 9.449615 12.122890 10.524907 11.819767 42 H 9.272547 8.450264 10.385403 9.655853 10.560176 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813520 8.163219 10.525555 8.999682 10.154566 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282065 3.310854 0.000000 34 H 9.883847 2.593218 1.778188 0.000000 35 H 8.298836 3.058448 4.284854 4.731617 0.000000 36 H 10.024759 2.492396 4.744209 4.530217 1.775857 37 H 9.105264 2.474202 4.898340 4.856636 1.774408 38 H 8.657912 4.034870 2.573318 3.479221 3.482203 39 H 10.487600 4.308082 4.508496 4.616910 3.521170 40 H 13.918802 4.511528 6.141418 4.677857 6.460458 41 H 12.965123 5.798286 6.571211 6.156881 5.546331 42 H 11.840525 4.756646 3.631762 2.540477 6.742604 43 H 6.622560 5.156267 4.672204 5.294779 5.939020 44 H 11.140186 6.907513 4.774928 5.187968 7.120478 45 H 4.583584 6.827924 6.013216 7.077889 6.644979 46 H 4.597191 5.590510 4.285658 5.829731 3.961797 47 H 2.675919 8.947392 7.748306 9.090577 8.164301 48 H 2.675821 8.060444 6.520111 8.177922 6.189082 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154565 4.693019 2.392688 0.000000 40 H 4.968631 6.177916 6.022882 4.948371 0.000000 41 H 4.521354 6.287887 4.732909 2.493789 4.298143 42 H 6.245733 7.042986 4.521803 5.253103 4.320195 43 H 6.830255 5.623408 6.644903 8.319742 9.356417 44 H 7.183591 8.308027 3.707790 4.555651 6.826793 45 H 7.949636 6.654783 7.500713 9.294887 11.201962 46 H 5.632601 5.100824 4.220644 5.945020 9.441364 47 H 9.706933 8.492581 8.837148 10.725138 13.291811 48 H 7.933073 7.349353 6.311207 8.010015 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040840 0.000000 43 H 10.464141 7.607864 0.000000 44 H 5.538031 4.166697 9.360881 0.000000 45 H 11.637429 9.366152 2.295028 10.335508 0.000000 46 H 8.426564 7.829706 4.766114 7.324084 4.295010 47 H 13.175869 11.238893 4.714304 11.498368 2.454711 48 H 10.460497 10.016839 6.315917 8.906047 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556948826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135803647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000544 -0.000003520 -0.000002350 2 9 0.000000425 -0.000002298 -0.000000338 3 9 -0.000000324 0.000002050 0.000000500 4 8 -0.000000293 0.000001688 0.000000695 5 7 0.000000234 -0.000000887 0.000003309 6 7 0.000000063 -0.000000373 -0.000001581 7 7 -0.000000132 0.000000460 0.000004158 8 7 0.000000286 -0.000000751 0.000005805 9 7 -0.000000400 0.000001945 -0.000000574 10 6 -0.000000009 0.000000135 0.000000146 11 6 -0.000000041 -0.000000234 -0.000001836 12 6 0.000000328 -0.000001375 0.000001563 13 6 -0.000000099 0.000000701 0.000000281 14 6 -0.000000259 0.000001155 -0.000003139 15 6 0.000000230 -0.000001398 -0.000001916 16 6 0.000000105 -0.000000592 -0.000000022 17 6 -0.000000434 0.000002451 0.000000591 18 6 0.000000331 -0.000001544 -0.000001814 19 6 0.000000008 -0.000000156 0.000000031 20 6 -0.000000517 0.000002926 0.000000711 21 6 0.000000413 -0.000001658 0.000004255 22 6 0.000000547 -0.000003345 -0.000002298 23 6 -0.000000287 0.000001636 0.000000386 24 6 0.000000097 -0.000000831 -0.000001586 25 6 0.000000082 0.000000675 0.000005742 26 6 0.000000212 -0.000001820 -0.000002128 27 6 -0.000000189 0.000000904 -0.000000805 28 6 0.000000106 -0.000001114 -0.000001788 29 6 -0.000000327 0.000001599 -0.000000612 30 6 -0.000000147 0.000000629 -0.000001079 31 6 -0.000000155 0.000001399 -0.000000898 32 1 0.000000171 -0.000001398 -0.000002187 33 1 0.000000290 -0.000001510 0.000001658 34 1 0.000000477 -0.000002630 0.000001136 35 1 -0.000000450 0.000002213 -0.000002769 36 1 -0.000000389 0.000001766 -0.000003098 37 1 -0.000000213 0.000000708 -0.000004526 38 1 -0.000000279 0.000001845 0.000001952 39 1 -0.000000625 0.000003429 0.000000802 40 1 0.000000212 -0.000001175 -0.000000170 41 1 -0.000000730 0.000004300 0.000000996 42 1 0.000000586 -0.000002911 0.000003856 43 1 0.000000733 -0.000004423 -0.000002373 44 1 -0.000000161 0.000001670 0.000006700 45 1 0.000000496 -0.000003104 -0.000002659 46 1 -0.000000299 0.000001656 -0.000000489 47 1 0.000000302 -0.000001853 -0.000002197 48 1 -0.000000520 0.000002963 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000036 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -4.55D-11 DEPred=-1.73D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00318 0.00352 0.00496 0.00608 Eigenvalues --- 0.00872 0.00938 0.01162 0.01440 0.01498 Eigenvalues --- 0.01702 0.01850 0.01936 0.02093 0.02104 Eigenvalues --- 0.02148 0.02161 0.02172 0.02196 0.02204 Eigenvalues --- 0.02213 0.02215 0.02220 0.02242 0.02253 Eigenvalues --- 0.02266 0.02278 0.02289 0.02324 0.02473 Eigenvalues --- 0.02512 0.02598 0.02743 0.03036 0.03900 Eigenvalues --- 0.04943 0.05148 0.05276 0.05577 0.05610 Eigenvalues --- 0.05687 0.06047 0.06397 0.06535 0.07019 Eigenvalues --- 0.07730 0.08352 0.08445 0.09340 0.12313 Eigenvalues --- 0.14706 0.15235 0.15525 0.15943 0.15975 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16027 0.16074 0.16139 0.16434 0.17060 Eigenvalues --- 0.17493 0.19467 0.20240 0.21979 0.22216 Eigenvalues --- 0.22847 0.22959 0.23294 0.23873 0.24042 Eigenvalues --- 0.24145 0.24761 0.24857 0.24991 0.25143 Eigenvalues --- 0.25310 0.25845 0.25901 0.26502 0.27227 Eigenvalues --- 0.28328 0.28896 0.29550 0.30591 0.31902 Eigenvalues --- 0.32573 0.32789 0.33140 0.34515 0.34516 Eigenvalues --- 0.34566 0.34665 0.34725 0.34887 0.35110 Eigenvalues --- 0.35440 0.35488 0.35539 0.35580 0.35656 Eigenvalues --- 0.35738 0.35779 0.35994 0.36065 0.36206 Eigenvalues --- 0.36253 0.40129 0.41618 0.42037 0.42636 Eigenvalues --- 0.43183 0.43649 0.44240 0.45953 0.46151 Eigenvalues --- 0.46525 0.46865 0.47545 0.47733 0.47846 Eigenvalues --- 0.48343 0.49005 0.50001 0.50092 0.52201 Eigenvalues --- 0.52545 0.53600 0.54918 0.56369 0.61012 Eigenvalues --- 0.64746 0.65399 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.98861103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84233247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 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1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 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2.11081 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00001 0.00001 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00001 -0.00001 -2.84359 D6 -0.75780 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00001 -0.00001 1.35526 D8 3.03749 0.00000 0.00000 0.00001 0.00001 3.03749 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02780 0.00000 0.00000 0.00001 0.00001 -1.02779 D11 1.05867 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-3.07216 0.00000 0.00000 0.00000 0.00000 -3.07215 D49 0.06285 0.00000 0.00000 0.00001 0.00001 0.06285 D50 1.14810 -0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00008 -0.00000 0.00000 0.00001 0.00001 -2.00007 D52 -0.97060 0.00000 0.00000 0.00001 0.00001 -0.97060 D53 2.16440 0.00000 0.00000 0.00001 0.00001 2.16441 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92985 -0.00000 0.00000 -0.00001 -0.00001 1.92984 D64 -1.22261 -0.00000 0.00000 -0.00000 -0.00000 -1.22261 D65 -2.17093 -0.00000 0.00000 -0.00001 -0.00001 -2.17093 D66 0.95980 0.00000 0.00000 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-0.00671 D85 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92617 -0.00000 0.00000 -0.00004 -0.00004 -2.92621 D90 0.21704 -0.00000 0.00000 -0.00004 -0.00004 0.21699 D91 0.23005 -0.00000 0.00000 -0.00004 -0.00004 0.23000 D92 -2.90993 -0.00000 0.00000 -0.00004 -0.00004 -2.90997 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.213075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700282 2.596325 2 9 0 -3.549662 -1.001990 1.765917 3 9 0 -6.991690 -0.957352 -1.399730 4 8 0 -0.814811 0.237182 -1.265038 5 7 0 -2.120107 2.019275 0.700926 6 7 0 1.556023 -1.052322 0.249753 7 7 0 -1.849529 2.725934 -0.421276 8 7 0 -3.659717 3.572203 0.623204 9 7 0 8.633984 0.988769 -1.670961 10 6 0 -1.514323 -0.222079 -0.134163 11 6 0 -0.878580 -1.580390 0.289264 12 6 0 -1.368057 0.817729 1.004616 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819058 -2.561675 -0.885894 15 6 0 0.489750 -1.407746 0.898002 16 6 0 -3.943013 -0.807266 0.486957 17 6 0 -3.470916 -0.246532 -1.766915 18 6 0 2.659371 -0.983859 1.074635 19 6 0 -5.286036 -0.989776 0.207520 20 6 0 -4.810010 -0.418965 -2.100421 21 6 0 -3.204853 2.529821 1.300458 22 6 0 2.418027 -1.299659 2.383133 23 6 0 -5.695233 -0.787691 -1.101144 24 6 0 3.954494 -0.573914 0.498162 25 6 0 -2.799910 3.644695 -0.422040 26 6 0 5.152632 -0.726697 1.207165 27 6 0 3.991151 -0.017119 -0.786159 28 6 0 6.358189 -0.324403 0.655394 29 6 0 5.191283 0.386677 -1.349553 30 6 0 6.380412 0.235371 -0.627553 31 6 0 7.626700 0.651739 -1.204679 32 1 0 -1.529844 -1.997156 1.062293 33 1 0 -0.314033 1.082033 1.108790 34 1 0 -1.736529 0.429513 1.952991 35 1 0 -0.160764 -2.178925 -1.666568 36 1 0 -1.815334 -2.714737 -1.307435 37 1 0 -0.436300 -3.526750 -0.545866 38 1 0 -1.013354 1.183848 -1.365592 39 1 0 -2.758264 0.035204 -2.532150 40 1 0 -5.982870 -1.277164 0.984380 41 1 0 -5.163850 -0.271733 -3.113466 42 1 0 -3.614372 2.120756 2.212630 43 1 0 3.102977 -1.306430 3.217973 44 1 0 -2.867338 4.390608 -1.200738 45 1 0 5.153021 -1.174102 2.194800 46 1 0 3.064972 0.097300 -1.336589 47 1 0 7.281090 -0.447504 1.210432 48 1 0 5.211034 0.819430 -2.343299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599501 4.266339 6.292765 0.000000 5 N 5.073820 3.507973 6.083205 2.957139 0.000000 6 N 2.560102 5.326284 8.705929 3.094877 4.811672 7 N 5.960366 4.644532 6.400452 2.824263 1.353483 8 N 7.159497 4.716052 5.975882 4.772977 2.188156 9 N 9.347889 12.814697 15.748735 9.487327 11.060663 10 C 3.850945 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106401 6.372676 2.392382 3.829940 12 C 3.663067 2.941149 6.368441 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113504 6.398380 2.824424 5.019545 15 C 1.744963 4.151477 7.839284 3.014367 4.312153 16 C 5.234454 1.352176 3.588390 3.734436 3.370179 17 C 6.251618 3.613560 3.610532 2.746044 3.612313 18 C 2.534284 6.247422 9.963241 4.362906 5.657020 19 C 6.542920 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134007 4.585645 21 C 5.943231 3.578999 5.813047 4.189304 1.340436 22 C 1.715500 6.006902 10.147413 5.110995 5.868543 23 C 7.498077 3.587400 1.341171 4.989564 4.889585 24 C 3.981524 7.622520 11.116113 5.149080 6.608065 25 C 7.097761 5.190469 6.301248 4.032668 2.089301 26 C 4.705409 8.724558 12.423111 6.530791 7.790338 27 C 4.969010 8.021653 11.040077 4.836451 6.611035 28 C 6.079410 9.992893 13.521962 7.446836 8.796386 29 C 6.287239 9.382892 12.256989 6.008549 7.766998 30 C 6.759309 10.289126 13.447377 7.223408 8.786694 31 C 8.190313 11.682051 14.707976 8.451900 10.025055 32 H 2.775151 2.359047 6.080667 3.304544 4.075624 33 H 3.333980 3.904390 7.419088 2.568971 2.075253 34 H 3.346753 2.317681 6.385988 3.352949 2.059646 35 H 4.388153 4.965053 6.944422 2.535069 5.202781 36 H 4.787439 3.922612 5.467320 3.117157 5.151433 37 H 3.827429 4.627286 7.092533 3.850671 5.928582 38 H 5.212744 4.584440 6.350308 0.972474 2.488642 39 H 6.458869 4.491710 4.493266 2.328815 3.846630 40 H 6.949303 2.570413 2.608443 5.836263 5.086040 41 H 8.353300 5.191075 2.597685 4.752875 5.390981 42 H 5.823621 3.155200 5.824961 4.845572 2.127998 43 H 2.452357 6.816066 11.106185 6.150544 6.684043 44 H 8.043671 6.192473 6.756520 4.633352 3.130160 45 H 4.439002 8.714944 12.667345 7.041109 8.082555 46 H 4.898494 7.388326 10.112010 3.882963 5.893259 47 H 6.779918 10.859153 14.518442 8.493548 9.732785 48 H 7.108315 9.846472 12.367447 6.149184 8.028235 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980661 2.254749 0.000000 9 N 7.612669 10.699696 12.769981 0.000000 10 C 3.203704 2.980868 4.424126 10.335184 0.000000 11 C 2.491527 4.471246 5.864764 10.046489 1.558355 12 C 3.552063 2.430273 3.603374 10.355134 1.549004 13 C 4.652374 3.361869 4.203452 11.780952 1.536038 14 C 3.034609 5.407083 6.926123 10.128276 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509602 4.206075 4.390737 12.886552 2.574251 17 C 5.475980 3.643514 4.508996 12.168146 2.548477 18 C 1.379310 6.027478 7.803355 6.864806 4.411488 19 C 6.842475 5.100144 4.861004 14.184861 3.864185 20 C 6.815484 4.634044 4.966964 13.524316 3.842719 21 C 6.049931 2.199939 1.323682 12.302936 3.533975 22 C 2.314203 6.502472 7.985697 7.765997 4.791799 23 C 7.380763 5.253305 5.111298 14.450154 4.328392 24 C 2.458302 6.739514 8.670763 5.389313 5.516483 25 C 6.441073 1.321873 1.355381 11.804562 4.085039 26 C 3.736077 7.975133 9.822375 4.831795 6.819245 27 C 2.841585 6.463050 8.567690 4.832244 5.547734 28 C 4.873932 8.822155 10.749094 3.509357 7.912669 29 C 4.224170 7.477089 9.611428 3.509702 6.841996 30 C 5.069768 8.601010 10.653780 2.595168 7.923354 31 C 6.470883 9.732159 11.800571 1.160012 9.244884 32 H 3.327988 4.960922 5.978872 10.940284 2.140712 33 H 2.964882 2.720525 4.198850 9.370311 2.164795 34 H 3.992211 3.305066 3.917076 10.999697 2.197762 35 H 2.808715 5.334821 7.110639 9.347829 2.830130 36 H 4.068722 5.512471 6.830426 11.092175 2.771375 37 H 3.274929 6.411614 7.883671 10.194401 3.500355 38 H 3.769812 1.992223 4.082008 9.654140 1.934946 39 H 5.247358 3.538590 4.824856 11.464478 2.713655 40 H 7.577938 5.923274 5.389234 15.027898 4.725702 41 H 7.554949 5.217146 5.567851 13.930179 4.711450 42 H 6.376072 3.227750 2.152911 12.899066 3.925114 43 H 3.356780 7.350606 8.733150 7.730567 5.807934 44 H 7.162089 2.101104 2.150446 12.003084 4.923932 45 H 4.091019 8.431479 10.132209 5.633757 7.126282 46 H 2.472861 5.647994 7.819027 5.649815 4.745290 47 H 5.836532 9.803131 11.670653 3.492224 8.900452 48 H 4.856591 7.561777 9.750288 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492096 17 C 3.567529 3.638139 1.394850 3.628834 4.912950 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447604 4.387824 2.448954 4.860073 5.831910 20 C 4.745066 4.797677 2.438531 4.689774 6.168929 21 C 4.829896 2.528359 3.456520 6.032867 5.414471 22 C 3.915445 4.551711 6.182254 4.770528 2.436298 23 C 5.075604 5.073071 2.792454 5.193307 6.529554 24 C 4.941178 5.524737 7.021463 5.352906 3.586029 25 C 5.612396 3.475239 4.082852 6.531307 6.171834 26 C 6.160102 6.704153 8.326894 6.588560 4.722487 27 C 5.226340 5.711826 7.009543 5.442685 4.126748 28 C 7.354073 7.818012 9.424769 7.674232 5.972527 29 C 6.587740 6.982325 8.278098 6.710586 5.511431 30 C 7.538601 7.939892 9.404349 7.728038 6.302940 31 C 8.919308 9.263595 10.706118 9.042040 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863067 4.224716 3.073246 35 H 2.167668 4.191983 3.541144 1.090550 2.755885 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424406 2.713394 3.781111 3.754935 39 H 3.755494 3.879915 2.130493 3.635170 4.939397 40 H 5.160321 5.068085 3.424301 5.640288 6.474514 41 H 5.626251 5.705574 3.422498 5.392878 7.024642 42 H 4.988224 2.864107 3.753018 6.272144 5.569775 43 H 4.950271 5.422282 7.181829 5.813753 3.495924 44 H 6.467464 4.458351 4.880811 7.254573 7.021087 45 H 6.338481 6.921588 8.607566 6.861615 4.845861 46 H 4.583628 5.064781 6.148613 4.728527 3.726973 47 H 8.289282 8.743622 10.415966 8.629988 6.866002 48 H 7.054993 7.381936 8.513974 7.065261 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796946 0.000000 19 C 1.383873 2.783067 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513234 4.145805 6.840034 4.232422 4.778895 22 C 6.655882 7.280908 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770101 1.475710 9.254448 9.142931 25 C 4.685395 4.171401 7.312134 5.296744 4.834335 26 C 9.124470 9.134621 2.509990 10.489724 10.501860 27 C 8.074411 7.529738 2.484105 9.380813 8.907816 28 C 10.313889 10.123486 3.780464 11.671817 11.503571 29 C 9.393276 8.695335 3.763727 10.681447 10.061746 30 C 10.435628 9.928698 4.269674 11.760287 11.305885 31 C 11.783404 11.148098 5.704806 13.093038 12.514812 32 H 2.751406 3.851865 4.310040 3.981762 4.822130 33 H 4.138312 4.472211 3.620802 5.461272 5.724145 34 H 2.923602 4.159667 4.700326 4.202386 5.157164 35 H 4.563389 3.834230 4.110419 5.585221 4.990107 36 H 3.374212 3.007343 5.356601 4.161292 3.855837 37 H 4.556243 4.632460 4.321516 5.524832 5.586081 38 H 3.997421 2.871700 4.913508 5.045308 4.186118 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414567 4.632646 7.091792 4.060830 5.146080 43 H 7.573215 8.317966 2.212405 8.918444 9.575399 44 H 5.569856 4.710407 8.037831 6.064803 5.264542 45 H 9.262242 9.535610 2.740301 10.628131 10.875713 46 H 7.297631 6.559058 2.673466 8.561854 7.928765 47 H 11.253148 11.158433 4.654719 12.618738 12.536238 48 H 9.718697 8.766114 4.630886 10.953008 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793283 8.844619 0.000000 24 C 7.844304 2.537824 9.783697 0.000000 25 C 2.091393 7.716379 5.337614 8.016571 0.000000 26 C 8.970015 3.031378 11.090906 1.400558 9.219887 27 C 7.913491 3.763514 9.722090 1.400302 7.723987 28 C 10.000724 4.411472 12.189547 2.421720 10.039193 29 C 9.061497 4.946476 10.952492 2.422072 8.679524 30 C 10.042860 5.207787 12.128155 2.794146 9.795103 31 C 11.274992 6.618960 13.399873 4.229301 10.875869 32 H 4.832793 4.220995 4.847034 5.694017 5.970494 33 H 3.238775 3.841947 6.110400 4.619021 3.884619 34 H 2.644441 4.520552 5.145936 5.959122 4.136297 35 H 6.343658 4.880917 5.734595 4.919093 6.513716 36 H 6.019738 5.791724 4.337013 6.413596 6.495821 37 H 6.910560 4.656839 5.955431 5.393358 7.551928 38 H 3.704340 5.656422 5.086933 5.589528 3.183998 39 H 4.594718 7.261945 3.369083 7.390192 4.181235 40 H 4.723390 8.516577 2.161418 9.974076 6.027765 41 H 5.582929 9.420939 2.144300 9.812205 5.307579 42 H 1.080323 6.936725 4.875464 8.215131 3.150750 43 H 7.627739 1.079889 9.814905 2.942624 8.520998 44 H 3.135670 8.553266 5.900991 8.606401 1.080418 45 H 9.185475 2.744345 11.344478 2.162237 9.660112 46 H 7.223703 4.025713 8.807942 2.146646 6.915003 47 H 10.900806 5.074523 13.184994 3.404342 11.001711 48 H 9.328963 5.884776 11.093802 3.405026 8.709109 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073707 7.528161 8.391180 33 H 5.758959 4.830484 6.833900 6.069224 6.967590 34 H 7.025213 6.364647 8.232655 7.674843 8.519485 35 H 6.212849 4.763079 7.164323 5.943671 7.049494 36 H 7.669945 6.423716 8.739157 7.662455 8.737026 37 H 6.492271 5.654872 7.606783 6.901487 7.786385 38 H 6.949003 5.179105 7.790947 6.255658 7.490800 39 H 8.783237 6.971788 9.664341 8.044711 9.337182 40 H 11.151326 10.208017 12.382154 11.535914 12.559333 41 H 11.193956 9.449615 12.122890 10.524907 11.819767 42 H 9.272503 8.450279 10.385363 9.655866 10.560162 43 H 2.929254 4.299332 4.257652 5.299994 5.282689 44 H 9.813497 8.163259 10.525536 8.999721 10.154576 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282061 3.310855 0.000000 34 H 9.883842 2.593218 1.778188 0.000000 35 H 8.298832 3.058448 4.284851 4.731616 0.000000 36 H 10.024755 2.492396 4.744208 4.530219 1.775857 37 H 9.105261 2.474202 4.898339 4.856634 1.774408 38 H 8.657919 4.034869 2.573321 3.479223 3.482203 39 H 10.487601 4.308076 4.508499 4.616915 3.521165 40 H 13.918802 4.511530 6.141417 4.677859 6.460466 41 H 12.965124 5.798280 6.571214 6.156887 5.546329 42 H 11.840512 4.756651 3.631755 2.540475 6.742614 43 H 6.622564 5.156267 4.672191 5.294761 5.939023 44 H 11.140197 6.907512 4.774929 5.187968 7.120485 45 H 4.583584 6.827933 6.013172 7.077849 6.645009 46 H 4.597191 5.590502 4.285704 5.829761 3.961750 47 H 2.675920 8.947398 7.748272 9.090545 8.164322 48 H 2.675821 8.060437 6.520141 8.177944 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154555 4.693011 2.392688 0.000000 40 H 4.968641 6.177923 6.022876 4.948371 0.000000 41 H 4.521347 6.287880 4.732906 2.493788 4.298143 42 H 6.245749 7.042994 4.521810 5.253131 4.320214 43 H 6.830258 5.623415 6.644902 8.319738 9.356410 44 H 7.183594 8.308030 3.707796 4.555667 6.826780 45 H 7.949664 6.654827 7.500699 9.294886 11.201956 46 H 5.632565 5.100774 4.220684 5.945024 9.441372 47 H 9.706952 8.492612 8.837138 10.725137 13.291805 48 H 7.933044 7.349315 6.311237 8.010018 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040876 0.000000 43 H 10.464136 7.607831 0.000000 44 H 5.538043 4.166697 9.360871 0.000000 45 H 11.637430 9.366087 2.295011 10.335464 0.000000 46 H 8.426565 7.829749 4.766124 7.324156 4.295011 47 H 13.175869 11.238837 4.714298 11.498333 2.454710 48 H 10.460497 10.016872 6.315927 8.906113 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556249812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135104908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1383 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000547 -0.000003558 -0.000002389 2 9 0.000000387 -0.000002315 -0.000000372 3 9 -0.000000456 0.000002056 0.000000463 4 8 -0.000000367 0.000001747 0.000000538 5 7 0.000000056 -0.000000934 0.000003398 6 7 0.000000003 -0.000000537 -0.000001601 7 7 0.000000088 0.000000655 0.000004192 8 7 0.000000335 -0.000000808 0.000005710 9 7 -0.000000444 0.000001934 -0.000000581 10 6 -0.000000024 0.000000150 0.000000314 11 6 0.000000075 -0.000000460 -0.000001782 12 6 0.000000271 -0.000001342 0.000001440 13 6 -0.000000145 0.000000673 0.000000238 14 6 -0.000000305 0.000001188 -0.000003117 15 6 0.000000193 -0.000001113 -0.000001891 16 6 0.000000259 -0.000000521 -0.000000022 17 6 -0.000000427 0.000002469 0.000000591 18 6 0.000000238 -0.000001463 -0.000001774 19 6 -0.000000155 -0.000000155 -0.000000091 20 6 -0.000000478 0.000002920 0.000000687 21 6 0.000000485 -0.000001727 0.000004336 22 6 0.000000577 -0.000003330 -0.000002209 23 6 -0.000000114 0.000001581 0.000000592 24 6 0.000000117 -0.000000864 -0.000001636 25 6 -0.000000041 0.000000587 0.000005700 26 6 0.000000283 -0.000001746 -0.000002131 27 6 -0.000000180 0.000000888 -0.000000858 28 6 0.000000105 -0.000001109 -0.000001887 29 6 -0.000000285 0.000001611 -0.000000533 30 6 -0.000000165 0.000000603 -0.000001046 31 6 -0.000000127 0.000001411 -0.000000877 32 1 0.000000215 -0.000001466 -0.000002175 33 1 0.000000315 -0.000001490 0.000001646 34 1 0.000000462 -0.000002585 0.000001096 35 1 -0.000000459 0.000002212 -0.000002759 36 1 -0.000000401 0.000001767 -0.000003111 37 1 -0.000000219 0.000000710 -0.000004533 38 1 -0.000000234 0.000001852 0.000001950 39 1 -0.000000574 0.000003456 0.000000839 40 1 0.000000241 -0.000001182 -0.000000149 41 1 -0.000000748 0.000004305 0.000000991 42 1 0.000000549 -0.000002890 0.000003856 43 1 0.000000754 -0.000004461 -0.000002388 44 1 -0.000000158 0.000001659 0.000006709 45 1 0.000000499 -0.000003179 -0.000002663 46 1 -0.000000305 0.000001701 -0.000000469 47 1 0.000000288 -0.000001896 -0.000002226 48 1 -0.000000527 0.000002996 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000042 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 1.50D-11 DEPred=-1.21D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00319 0.00360 0.00493 0.00605 Eigenvalues --- 0.00870 0.00936 0.01184 0.01432 0.01502 Eigenvalues --- 0.01703 0.01856 0.01934 0.02095 0.02104 Eigenvalues --- 0.02148 0.02160 0.02175 0.02197 0.02204 Eigenvalues --- 0.02214 0.02215 0.02221 0.02242 0.02252 Eigenvalues --- 0.02266 0.02277 0.02288 0.02327 0.02481 Eigenvalues --- 0.02512 0.02591 0.02752 0.03054 0.03906 Eigenvalues --- 0.04942 0.05162 0.05280 0.05568 0.05610 Eigenvalues --- 0.05690 0.06056 0.06420 0.06546 0.07015 Eigenvalues --- 0.07731 0.08375 0.08506 0.09339 0.12314 Eigenvalues --- 0.14634 0.15251 0.15526 0.15948 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16028 0.16075 0.16145 0.16434 0.17075 Eigenvalues --- 0.17494 0.19558 0.20458 0.21968 0.22238 Eigenvalues --- 0.22832 0.22950 0.23287 0.23854 0.24067 Eigenvalues --- 0.24163 0.24753 0.24847 0.24996 0.25118 Eigenvalues --- 0.25311 0.25855 0.25945 0.26494 0.27266 Eigenvalues --- 0.28362 0.28958 0.29606 0.30674 0.31936 Eigenvalues --- 0.32569 0.32914 0.33311 0.34514 0.34516 Eigenvalues --- 0.34573 0.34664 0.34806 0.34930 0.35084 Eigenvalues --- 0.35462 0.35488 0.35542 0.35581 0.35656 Eigenvalues --- 0.35737 0.35779 0.35997 0.36066 0.36226 Eigenvalues --- 0.36307 0.40131 0.41715 0.42027 0.42629 Eigenvalues --- 0.43253 0.43645 0.44206 0.45954 0.46308 Eigenvalues --- 0.46529 0.46875 0.47555 0.47729 0.47855 Eigenvalues --- 0.48327 0.49024 0.50040 0.50109 0.52147 Eigenvalues --- 0.52537 0.53598 0.54938 0.56404 0.61128 Eigenvalues --- 0.64800 0.65646 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.94781873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60362492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.604698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700287 2.596330 2 9 0 -3.549656 -1.001979 1.765926 3 9 0 -6.991695 -0.957356 -1.399710 4 8 0 -0.814813 0.237167 -1.265047 5 7 0 -2.120101 2.019279 0.700903 6 7 0 1.556021 -1.052320 0.249758 7 7 0 -1.849519 2.725929 -0.421305 8 7 0 -3.659712 3.572205 0.623161 9 7 0 8.633979 0.988794 -1.670947 10 6 0 -1.514323 -0.222083 -0.134165 11 6 0 -0.878581 -1.580392 0.289273 12 6 0 -1.368053 0.817736 1.004604 13 6 0 -2.998792 -0.433058 -0.467714 14 6 0 -0.819061 -2.561686 -0.885878 15 6 0 0.489750 -1.407745 0.898008 16 6 0 -3.943011 -0.807263 0.486966 17 6 0 -3.470921 -0.246544 -1.766911 18 6 0 2.659371 -0.983861 1.074638 19 6 0 -5.286035 -0.989773 0.207535 20 6 0 -4.810016 -0.418977 -2.100411 21 6 0 -3.204849 2.529830 1.300426 22 6 0 2.418030 -1.299666 2.383135 23 6 0 -5.695236 -0.787695 -1.101129 24 6 0 3.954493 -0.573913 0.498166 25 6 0 -2.799902 3.644689 -0.422081 26 6 0 5.152640 -0.726767 1.207138 27 6 0 3.991139 -0.017041 -0.786123 28 6 0 6.358197 -0.324468 0.655369 29 6 0 5.191270 0.386762 -1.349514 30 6 0 6.380408 0.235384 -0.627544 31 6 0 7.626696 0.651758 -1.204667 32 1 0 -1.529845 -1.997151 1.062305 33 1 0 -0.314028 1.082039 1.108774 34 1 0 -1.736525 0.429529 1.952982 35 1 0 -0.160768 -2.178942 -1.666555 36 1 0 -1.815337 -2.714749 -1.307417 37 1 0 -0.436304 -3.526759 -0.545844 38 1 0 -1.013351 1.183833 -1.365606 39 1 0 -2.758271 0.035186 -2.532150 40 1 0 -5.982867 -1.277154 0.984399 41 1 0 -5.163859 -0.271751 -3.113456 42 1 0 -3.614371 2.120774 2.212601 43 1 0 3.102983 -1.306437 3.217973 44 1 0 -2.867327 4.390595 -1.200786 45 1 0 5.153035 -1.174237 2.194743 46 1 0 3.064953 0.097432 -1.336529 47 1 0 7.281105 -0.447626 1.210382 48 1 0 5.211013 0.819576 -2.343233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599510 4.266339 6.292765 0.000000 5 N 5.073836 3.507978 6.083203 2.957137 0.000000 6 N 2.560103 5.326278 8.705929 3.094877 4.811665 7 N 5.960381 4.644539 6.400455 2.824262 1.353484 8 N 7.159515 4.716056 5.975871 4.772972 2.188156 9 N 9.347886 12.814688 15.748738 9.487327 11.060642 10 C 3.850952 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372676 2.392383 3.829940 12 C 3.663082 2.941150 6.368440 2.407166 1.449661 13 C 5.014994 2.369867 4.133616 2.419650 2.855122 14 C 3.920809 4.113502 6.398383 2.824422 5.019544 15 C 1.744963 4.151472 7.839284 3.014370 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251623 3.613560 3.610532 2.746043 3.612309 18 C 2.534283 6.247417 9.963241 4.362911 5.657020 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585641 21 C 5.943249 3.579002 5.813036 4.189299 1.340436 22 C 1.715501 6.006900 10.147414 5.111004 5.868555 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622513 11.116114 5.149082 6.608059 25 C 7.097777 5.190475 6.301246 4.032664 2.089301 26 C 4.705410 8.724560 12.423111 6.530801 7.790366 27 C 4.969006 8.021636 11.040078 4.836441 6.610983 28 C 6.079410 9.992893 13.521964 7.446845 8.796406 29 C 6.287235 9.382876 12.256990 6.008540 7.766947 30 C 6.759307 10.289118 13.447379 7.223408 8.786678 31 C 8.190310 11.682042 14.707979 8.451900 10.025037 32 H 2.775149 2.359043 6.080666 3.304544 4.075626 33 H 3.333998 3.904391 7.419087 2.568973 2.075253 34 H 3.346769 2.317682 6.385984 3.352949 2.059646 35 H 4.388148 4.965051 6.944426 2.535067 5.202779 36 H 4.787434 3.922611 5.467324 3.117154 5.151432 37 H 3.827419 4.627283 7.092536 3.850669 5.928582 38 H 5.212754 4.584442 6.350310 0.972474 2.488639 39 H 6.458874 4.491709 4.493266 2.328814 3.846624 40 H 6.949301 2.570413 2.608443 5.836263 5.086041 41 H 8.353304 5.191075 2.597685 4.752875 5.390976 42 H 5.823640 3.155201 5.824945 4.845569 2.127998 43 H 2.452359 6.816065 11.106186 6.150554 6.684059 44 H 8.043686 6.192480 6.756519 4.633347 3.130160 45 H 4.439004 8.714952 12.667344 7.041124 8.082612 46 H 4.898489 7.388300 10.112009 3.882939 5.893166 47 H 6.779919 10.859158 14.518444 8.493561 9.732824 48 H 7.108311 9.846450 12.367449 6.149168 8.028155 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980654 2.254749 0.000000 9 N 7.612670 10.699672 12.769956 0.000000 10 C 3.203701 2.980869 4.424122 10.335180 0.000000 11 C 2.491527 4.471246 5.864761 10.046490 1.558355 12 C 3.552057 2.430273 3.603373 10.355118 1.549004 13 C 4.652372 3.361871 4.203446 11.780950 1.536038 14 C 3.034612 5.407082 6.926118 10.128287 2.553860 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509599 4.206080 4.390735 12.886547 2.574251 17 C 5.475981 3.643513 4.508983 12.168150 2.548477 18 C 1.379310 6.027477 7.803357 6.864805 4.411488 19 C 6.842473 5.100149 4.861000 14.184859 3.864185 20 C 6.815486 4.634045 4.966949 13.524321 3.842719 21 C 6.049925 2.199939 1.323682 12.302915 3.533972 22 C 2.314204 6.502482 7.985711 7.765993 4.791804 23 C 7.380762 5.253309 5.111288 14.450156 4.328392 24 C 2.458302 6.739506 8.670758 5.389313 5.516482 25 C 6.441065 1.321873 1.355381 11.804536 4.085038 26 C 3.736071 7.975160 9.822410 4.831795 6.819252 27 C 2.841593 6.462992 8.567630 4.832244 5.547720 28 C 4.873929 8.822174 10.749120 3.509357 7.912674 29 C 4.224176 7.477031 9.611367 3.509702 6.841984 30 C 5.069769 8.600991 10.653762 2.595168 7.923350 31 C 6.470883 9.732137 11.800550 1.160012 9.244880 32 H 3.327989 4.960924 5.978871 10.940286 2.140712 33 H 2.964875 2.720524 4.198851 9.370292 2.164795 34 H 3.992206 3.305066 3.917076 10.999682 2.197761 35 H 2.808718 5.334818 7.110633 9.347841 2.830129 36 H 4.068725 5.512471 6.830420 11.092186 2.771374 37 H 3.274934 6.411613 7.883667 10.194416 3.500355 38 H 3.769808 1.992220 4.082002 9.654131 1.934946 39 H 5.247360 3.538586 4.824841 11.464484 2.713655 40 H 7.577934 5.923280 5.389233 15.027894 4.725701 41 H 7.554951 5.217146 5.567833 13.930188 4.711450 42 H 6.376067 3.227751 2.152911 12.899047 3.925110 43 H 3.356780 7.350619 8.733169 7.730559 5.807940 44 H 7.162081 2.101104 2.150446 12.003056 4.923931 45 H 4.091008 8.431534 10.132280 5.633758 7.126295 46 H 2.472875 5.647890 7.818922 5.649815 4.745264 47 H 5.836526 9.803170 11.670704 3.492224 8.900462 48 H 4.856600 7.561687 9.750191 3.492463 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492093 17 C 3.567530 3.638137 1.394850 3.628837 4.912952 18 C 3.672839 4.412573 5.890419 4.293326 2.217686 19 C 4.447603 4.387823 2.448954 4.860074 5.831908 20 C 4.745066 4.797675 2.438531 4.689777 6.168930 21 C 4.829894 2.528359 3.456513 6.032863 5.414471 22 C 3.915445 4.551721 6.182258 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524732 7.021462 5.352909 3.586028 25 C 5.612394 3.475239 4.082850 6.531303 6.171834 26 C 6.160096 6.704174 8.326898 6.588540 4.722483 27 C 5.226347 5.711785 7.009535 5.442719 4.126752 28 C 7.354068 7.818026 9.424773 7.674218 5.972523 29 C 6.587747 6.982287 8.278091 6.710617 5.511434 30 C 7.538602 7.939880 9.404348 7.728046 6.302940 31 C 8.919310 9.263581 10.706116 9.042050 7.720026 32 H 1.093349 2.820123 2.635365 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624787 34 H 2.746594 1.088989 2.863065 4.224717 3.073246 35 H 2.167667 4.191981 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781110 3.754935 39 H 3.755496 3.879912 2.130492 3.635173 4.939400 40 H 5.160319 5.068085 3.424301 5.640288 6.474511 41 H 5.626253 5.705572 3.422498 5.392882 7.024644 42 H 4.988223 2.864107 3.753010 6.272141 5.569776 43 H 4.950272 5.422295 7.181834 5.813749 3.495925 44 H 6.467462 4.458350 4.880810 7.254568 7.021086 45 H 6.338468 6.921631 8.607573 6.861573 4.845852 46 H 4.583643 5.064709 6.148598 4.728589 3.726981 47 H 8.289275 8.743650 10.415973 8.629962 6.865997 48 H 7.055004 7.381878 8.513963 7.065310 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796949 0.000000 19 C 1.383873 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513231 4.145793 6.840035 4.232417 4.778882 22 C 6.655882 7.280913 1.367531 8.011361 8.551167 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770104 1.475710 9.254446 9.142933 25 C 4.685397 4.171393 7.312134 5.296745 4.834329 26 C 9.124473 9.134625 2.509989 10.489725 10.501863 27 C 8.074400 7.529738 2.484105 9.380806 8.907818 28 C 10.313890 10.123491 3.780463 11.671818 11.503575 29 C 9.393266 8.695335 3.763726 10.681441 10.061749 30 C 10.435624 9.928701 4.269673 11.760284 11.305889 31 C 11.783399 11.148101 5.704806 13.093035 12.514817 32 H 2.751403 3.851865 4.310039 3.981760 4.822129 33 H 4.138312 4.472210 3.620803 5.461272 5.724144 34 H 2.923600 4.159664 4.700326 4.202383 5.157161 35 H 4.563390 3.834234 4.110419 5.585222 4.990112 36 H 3.374213 3.007346 5.356601 4.161294 3.855841 37 H 4.556242 4.632463 4.321516 5.524832 5.586084 38 H 3.997424 2.871702 4.913510 5.045311 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414560 4.632632 7.091795 4.060819 5.146064 43 H 7.573217 8.317972 2.212404 8.918444 9.575404 44 H 5.569859 4.710401 8.037831 6.064806 5.264537 45 H 9.262248 9.535614 2.740299 10.628134 10.875714 46 H 7.297614 6.559054 2.673466 8.561843 7.928766 47 H 11.253153 11.158439 4.654718 12.618742 12.536243 48 H 9.718683 8.766113 4.630886 10.952999 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793273 8.844620 0.000000 24 C 7.844299 2.537823 9.783697 0.000000 25 C 2.091393 7.716392 5.337611 8.016565 0.000000 26 C 8.970048 3.031382 11.090908 1.400558 9.219919 27 C 7.913437 3.763508 9.722088 1.400302 7.723926 28 C 10.000748 4.411474 12.189549 2.421720 10.039217 29 C 9.061443 4.946470 10.952491 2.422072 8.679462 30 C 10.042844 5.207783 12.128156 2.794145 9.795084 31 C 11.274973 6.618956 13.399874 4.229301 10.875846 32 H 4.832794 4.220995 4.847032 5.694017 5.970494 33 H 3.238777 3.841960 6.110399 4.619015 3.884619 34 H 2.644441 4.520562 5.145933 5.959117 4.136297 35 H 6.343654 4.880914 5.734598 4.919096 6.513710 36 H 6.019734 5.791721 4.337016 6.413599 6.495817 37 H 6.910558 4.656832 5.955432 5.393362 7.551925 38 H 3.704335 5.656431 5.086936 5.589525 3.183994 39 H 4.594705 7.261952 3.369083 7.390197 4.181224 40 H 4.723387 8.516575 2.161418 9.974072 6.027769 41 H 5.582914 9.420943 2.144300 9.812210 5.307569 42 H 1.080323 6.936740 4.875448 8.215128 3.150750 43 H 7.627757 1.079889 9.814907 2.942620 8.521015 44 H 3.135670 8.553278 5.900990 8.606394 1.080418 45 H 9.185540 2.744354 11.344478 2.162237 9.660177 46 H 7.223608 4.025704 8.807938 2.146646 6.914895 47 H 10.900853 5.074526 13.184998 3.404342 11.001758 48 H 9.328878 5.884768 11.093801 3.405026 8.709010 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453944 2.454079 1.435156 32 H 6.803709 6.149698 8.073702 7.528167 8.391181 33 H 5.758986 4.830432 6.833917 6.069176 6.967575 34 H 7.025234 6.364610 8.232669 7.674807 8.519473 35 H 6.212827 4.763119 7.164308 5.943708 7.049504 36 H 7.669926 6.423748 8.739143 7.662486 8.737034 37 H 6.492241 5.654918 7.606762 6.901530 7.786396 38 H 6.949018 5.179075 7.790958 6.255630 7.490792 39 H 8.783243 6.971791 9.664347 8.044715 9.337187 40 H 11.151326 10.208008 12.382154 11.535906 12.559328 41 H 11.193960 9.449621 12.122896 10.524915 11.819774 42 H 9.272537 8.450230 10.385388 9.655816 10.560148 43 H 2.929261 4.299319 4.257654 5.299981 5.282682 44 H 9.813530 8.163195 10.525560 8.999655 10.154555 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282044 3.310858 0.000000 34 H 9.883828 2.593221 1.778188 0.000000 35 H 8.298843 3.058448 4.284850 4.731615 0.000000 36 H 10.024765 2.492396 4.744208 4.530220 1.775857 37 H 9.105275 2.474202 4.898339 4.856636 1.774408 38 H 8.657911 4.034870 2.573320 3.479222 3.482201 39 H 10.487607 4.308077 4.508497 4.616912 3.521170 40 H 13.918798 4.511527 6.141417 4.677857 6.460466 41 H 12.965132 5.798280 6.571213 6.156883 5.546334 42 H 11.840495 4.756651 3.631758 2.540476 6.742610 43 H 6.622557 5.156267 4.672206 5.294773 5.939020 44 H 11.140172 6.907513 4.774929 5.187968 7.120479 45 H 4.583585 6.827920 6.013226 7.077892 6.644965 46 H 4.597191 5.590514 4.285612 5.829697 3.961826 47 H 2.675919 8.947390 7.748306 9.090573 8.164294 48 H 2.675821 8.060447 6.520071 8.177890 6.189105 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154557 4.693014 2.392688 0.000000 40 H 4.968642 6.177922 6.022879 4.948371 0.000000 41 H 4.521351 6.287884 4.732908 2.493789 4.298143 42 H 6.245745 7.042993 4.521806 5.253117 4.320205 43 H 6.830255 5.623407 6.644912 8.319745 9.356409 44 H 7.183590 8.308026 3.707791 4.555657 6.826786 45 H 7.949624 6.654765 7.500727 9.294890 11.201958 46 H 5.632623 5.100857 4.220625 5.945024 9.441358 47 H 9.706926 8.492573 8.837159 10.725144 13.291808 48 H 7.933093 7.349382 6.311192 8.010021 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464142 7.607851 0.000000 44 H 5.538035 4.166698 9.360887 0.000000 45 H 11.637430 9.366153 2.295036 10.335530 0.000000 46 H 8.426572 7.829662 4.766108 7.324044 4.295010 47 H 13.175874 11.238884 4.714306 11.498382 2.454712 48 H 10.460507 10.016793 6.315911 8.906006 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558914377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137769272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1995 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000581 -0.000003530 -0.000002345 2 9 0.000000416 -0.000002293 -0.000000357 3 9 -0.000000389 0.000002047 0.000000482 4 8 -0.000000285 0.000001675 0.000000628 5 7 0.000000179 -0.000000793 0.000003396 6 7 -0.000000041 -0.000000316 -0.000001633 7 7 -0.000000080 0.000000502 0.000004216 8 7 0.000000226 -0.000000757 0.000005818 9 7 -0.000000388 0.000001943 -0.000000588 10 6 -0.000000046 0.000000143 0.000000195 11 6 -0.000000027 -0.000000238 -0.000001805 12 6 0.000000304 -0.000001397 0.000001523 13 6 -0.000000127 0.000000666 0.000000290 14 6 -0.000000261 0.000001166 -0.000003137 15 6 0.000000270 -0.000001401 -0.000001950 16 6 0.000000172 -0.000000563 -0.000000076 17 6 -0.000000437 0.000002444 0.000000599 18 6 0.000000329 -0.000001581 -0.000001809 19 6 -0.000000056 -0.000000162 -0.000000008 20 6 -0.000000487 0.000002932 0.000000692 21 6 0.000000445 -0.000001751 0.000004240 22 6 0.000000517 -0.000003351 -0.000002228 23 6 -0.000000229 0.000001620 0.000000480 24 6 0.000000079 -0.000000821 -0.000001597 25 6 0.000000094 0.000000649 0.000005693 26 6 0.000000261 -0.000001827 -0.000002107 27 6 -0.000000193 0.000000909 -0.000000810 28 6 0.000000116 -0.000001098 -0.000001827 29 6 -0.000000256 0.000001613 -0.000000603 30 6 -0.000000117 0.000000633 -0.000001098 31 6 -0.000000231 0.000001387 -0.000000850 32 1 0.000000203 -0.000001410 -0.000002186 33 1 0.000000303 -0.000001525 0.000001651 34 1 0.000000486 -0.000002617 0.000001120 35 1 -0.000000461 0.000002201 -0.000002760 36 1 -0.000000385 0.000001774 -0.000003095 37 1 -0.000000217 0.000000700 -0.000004522 38 1 -0.000000266 0.000001849 0.000001950 39 1 -0.000000595 0.000003451 0.000000827 40 1 0.000000222 -0.000001181 -0.000000162 41 1 -0.000000737 0.000004303 0.000000988 42 1 0.000000599 -0.000002884 0.000003819 43 1 0.000000725 -0.000004436 -0.000002364 44 1 -0.000000162 0.000001684 0.000006701 45 1 0.000000499 -0.000003091 -0.000002661 46 1 -0.000000312 0.000001645 -0.000000506 47 1 0.000000285 -0.000001850 -0.000002192 48 1 -0.000000526 0.000002938 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000033 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= -2.73D-11 DEPred=-1.60D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00196 0.00318 0.00356 0.00489 0.00607 Eigenvalues --- 0.00871 0.00933 0.01181 0.01454 0.01499 Eigenvalues --- 0.01699 0.01854 0.01935 0.02094 0.02104 Eigenvalues --- 0.02149 0.02163 0.02175 0.02197 0.02205 Eigenvalues --- 0.02213 0.02215 0.02220 0.02245 0.02253 Eigenvalues --- 0.02268 0.02278 0.02288 0.02328 0.02479 Eigenvalues --- 0.02513 0.02598 0.02752 0.03043 0.03905 Eigenvalues --- 0.04949 0.05160 0.05278 0.05579 0.05610 Eigenvalues --- 0.05687 0.06045 0.06413 0.06536 0.07012 Eigenvalues --- 0.07726 0.08340 0.08434 0.09335 0.12314 Eigenvalues --- 0.14580 0.15248 0.15519 0.15932 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16027 0.16073 0.16137 0.16444 0.17073 Eigenvalues --- 0.17491 0.19598 0.20325 0.21970 0.22211 Eigenvalues --- 0.22819 0.22910 0.23277 0.23874 0.24046 Eigenvalues --- 0.24143 0.24743 0.24861 0.24994 0.25119 Eigenvalues --- 0.25315 0.25854 0.25913 0.26504 0.27287 Eigenvalues --- 0.28378 0.28945 0.29609 0.30515 0.31905 Eigenvalues --- 0.32552 0.32791 0.33394 0.34511 0.34516 Eigenvalues --- 0.34558 0.34659 0.34818 0.34880 0.35088 Eigenvalues --- 0.35448 0.35488 0.35539 0.35583 0.35656 Eigenvalues --- 0.35737 0.35783 0.35997 0.36063 0.36188 Eigenvalues --- 0.36360 0.40099 0.41604 0.42033 0.42634 Eigenvalues --- 0.43184 0.43640 0.44175 0.45952 0.46262 Eigenvalues --- 0.46526 0.46860 0.47553 0.47723 0.47848 Eigenvalues --- 0.48342 0.49070 0.49945 0.50085 0.52109 Eigenvalues --- 0.52521 0.53587 0.54937 0.56381 0.61168 Eigenvalues --- 0.64728 0.65853 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.90049146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96237471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.879164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700283 2.596326 2 9 0 -3.549662 -1.001988 1.765917 3 9 0 -6.991690 -0.957352 -1.399730 4 8 0 -0.814811 0.237183 -1.265038 5 7 0 -2.120107 2.019276 0.700927 6 7 0 1.556023 -1.052320 0.249753 7 7 0 -1.849529 2.725936 -0.421275 8 7 0 -3.659722 3.572199 0.623202 9 7 0 8.633984 0.988767 -1.670962 10 6 0 -1.514323 -0.222077 -0.134162 11 6 0 -0.878580 -1.580389 0.289265 12 6 0 -1.368057 0.817731 1.004617 13 6 0 -2.998791 -0.433053 -0.467717 14 6 0 -0.819058 -2.561674 -0.885893 15 6 0 0.489750 -1.407745 0.898002 16 6 0 -3.943013 -0.807265 0.486957 17 6 0 -3.470916 -0.246532 -1.766915 18 6 0 2.659371 -0.983859 1.074636 19 6 0 -5.286036 -0.989775 0.207520 20 6 0 -4.810009 -0.418966 -2.100421 21 6 0 -3.204857 2.529818 1.300456 22 6 0 2.418027 -1.299660 2.383133 23 6 0 -5.695233 -0.787691 -1.101144 24 6 0 3.954495 -0.573914 0.498162 25 6 0 -2.799913 3.644694 -0.422041 26 6 0 5.152633 -0.726698 1.207164 27 6 0 3.991151 -0.017118 -0.786159 28 6 0 6.358190 -0.324405 0.655393 29 6 0 5.191283 0.386677 -1.349553 30 6 0 6.380412 0.235370 -0.627553 31 6 0 7.626701 0.651737 -1.204680 32 1 0 -1.529844 -1.997154 1.062294 33 1 0 -0.314033 1.082035 1.108790 34 1 0 -1.736528 0.429514 1.952991 35 1 0 -0.160764 -2.178924 -1.666567 36 1 0 -1.815333 -2.714735 -1.307434 37 1 0 -0.436300 -3.526749 -0.545865 38 1 0 -1.013354 1.183848 -1.365592 39 1 0 -2.758264 0.035203 -2.532150 40 1 0 -5.982871 -1.277163 0.984380 41 1 0 -5.163849 -0.271734 -3.113467 42 1 0 -3.614376 2.120752 2.212627 43 1 0 3.102977 -1.306432 3.217973 44 1 0 -2.867341 4.390608 -1.200738 45 1 0 5.153022 -1.174104 2.194799 46 1 0 3.064972 0.097302 -1.336588 47 1 0 7.281091 -0.447507 1.210431 48 1 0 5.211034 0.819431 -2.343298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073821 3.507972 6.083206 2.957139 0.000000 6 N 2.560102 5.326284 8.705929 3.094877 4.811672 7 N 5.960368 4.644532 6.400453 2.824264 1.353483 8 N 7.159499 4.716047 5.975876 4.772976 2.188156 9 N 9.347889 12.814698 15.748735 9.487327 11.060664 10 C 3.850945 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106401 6.372676 2.392382 3.829940 12 C 3.663068 2.941149 6.368442 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113505 6.398380 2.824424 5.019545 15 C 1.744963 4.151477 7.839284 3.014367 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370178 17 C 6.251619 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247423 9.963241 4.362907 5.657021 19 C 6.542921 2.333184 2.343834 4.864741 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585646 21 C 5.943232 3.578994 5.813042 4.189302 1.340437 22 C 1.715500 6.006903 10.147414 5.110996 5.868544 23 C 7.498078 3.587400 1.341171 4.989564 4.889585 24 C 3.981524 7.622520 11.116113 5.149080 6.608066 25 C 7.097763 5.190466 6.301246 4.032668 2.089301 26 C 4.705410 8.724559 12.423111 6.530791 7.790340 27 C 4.969010 8.021653 11.040077 4.836451 6.611036 28 C 6.079410 9.992893 13.521962 7.446837 8.796388 29 C 6.287239 9.382892 12.256989 6.008549 7.766999 30 C 6.759309 10.289127 13.447377 7.223408 8.786695 31 C 8.190312 11.682052 14.707976 8.451900 10.025057 32 H 2.775151 2.359048 6.080667 3.304544 4.075623 33 H 3.333982 3.904390 7.419088 2.568971 2.075253 34 H 3.346754 2.317682 6.385990 3.352949 2.059646 35 H 4.388152 4.965054 6.944422 2.535070 5.202782 36 H 4.787438 3.922613 5.467320 3.117157 5.151433 37 H 3.827428 4.627286 7.092533 3.850671 5.928582 38 H 5.212746 4.584440 6.350307 0.972474 2.488642 39 H 6.458869 4.491710 4.493266 2.328815 3.846631 40 H 6.949304 2.570414 2.608443 5.836263 5.086039 41 H 8.353300 5.191075 2.597685 4.752875 5.390982 42 H 5.823622 3.155193 5.824955 4.845571 2.127998 43 H 2.452357 6.816067 11.106185 6.150545 6.684045 44 H 8.043673 6.192470 6.756517 4.633352 3.130160 45 H 4.439003 8.714945 12.667345 7.041110 8.082557 46 H 4.898494 7.388326 10.112009 3.882963 5.893259 47 H 6.779918 10.859154 14.518442 8.493549 9.732787 48 H 7.108315 9.846472 12.367447 6.149184 8.028235 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980661 2.254749 0.000000 9 N 7.612669 10.699697 12.769985 0.000000 10 C 3.203704 2.980869 4.424124 10.335185 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552063 2.430273 3.603374 10.355134 1.549004 13 C 4.652374 3.361870 4.203448 11.780952 1.536038 14 C 3.034608 5.407084 6.926120 10.128276 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509602 4.206075 4.390731 12.886552 2.574251 17 C 5.475980 3.643515 4.508992 12.168146 2.548477 18 C 1.379310 6.027479 7.803358 6.864806 4.411488 19 C 6.842475 5.100144 4.860998 14.184861 3.864185 20 C 6.815484 4.634046 4.966958 13.524316 3.842719 21 C 6.049931 2.199939 1.323682 12.302939 3.533973 22 C 2.314203 6.502473 7.985700 7.765997 4.791799 23 C 7.380763 5.253307 5.111292 14.450154 4.328392 24 C 2.458302 6.739515 8.670766 5.389313 5.516484 25 C 6.441074 1.321873 1.355382 11.804566 4.085039 26 C 3.736077 7.975134 9.822379 4.831795 6.819245 27 C 2.841585 6.463051 8.567692 4.832244 5.547734 28 C 4.873932 8.822156 10.749099 3.509357 7.912669 29 C 4.224170 7.477090 9.611431 3.509702 6.841996 30 C 5.069768 8.601011 10.653784 2.595168 7.923354 31 C 6.470882 9.732161 11.800576 1.160012 9.244884 32 H 3.327988 4.960923 5.978869 10.940284 2.140712 33 H 2.964881 2.720525 4.198851 9.370311 2.164795 34 H 3.992210 3.305066 3.917076 10.999697 2.197762 35 H 2.808714 5.334823 7.110638 9.347828 2.830130 36 H 4.068722 5.512472 6.830422 11.092174 2.771375 37 H 3.274929 6.411615 7.883668 10.194400 3.500355 38 H 3.769813 1.992224 4.082007 9.654142 1.934946 39 H 5.247357 3.538592 4.824853 11.464478 2.713655 40 H 7.577938 5.923274 5.389228 15.027898 4.725702 41 H 7.554948 5.217148 5.567846 13.930179 4.711450 42 H 6.376071 3.227750 2.152911 12.899069 3.925111 43 H 3.356780 7.350608 8.733154 7.730567 5.807934 44 H 7.162090 2.101104 2.150446 12.003088 4.923932 45 H 4.091019 8.431481 10.132214 5.633757 7.126282 46 H 2.472860 5.647994 7.819028 5.649815 4.745290 47 H 5.836532 9.803133 11.670658 3.492224 8.900453 48 H 4.856591 7.561778 9.750290 3.492464 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495358 0.000000 16 C 3.166632 3.088524 1.393913 3.836896 4.492096 17 C 3.567528 3.638139 1.394850 3.628834 4.912950 18 C 3.672840 4.412573 5.890419 4.293325 2.217687 19 C 4.447604 4.387824 2.448954 4.860073 5.831910 20 C 4.745065 4.797678 2.438531 4.689773 6.168928 21 C 4.829894 2.528359 3.456516 6.032864 5.414470 22 C 3.915445 4.551712 6.182255 4.770527 2.436298 23 C 5.075604 5.073072 2.792454 5.193307 6.529553 24 C 4.941178 5.524737 7.021463 5.352906 3.586029 25 C 5.612395 3.475239 4.082850 6.531306 6.171834 26 C 6.160102 6.704154 8.326894 6.588559 4.722487 27 C 5.226340 5.711826 7.009543 5.442685 4.126748 28 C 7.354073 7.818013 9.424769 7.674231 5.972527 29 C 6.587740 6.982325 8.278098 6.710585 5.511431 30 C 7.538601 7.939893 9.404349 7.728037 6.302940 31 C 8.919308 9.263596 10.706118 9.042039 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746592 1.088989 2.863068 4.224716 3.073245 35 H 2.167668 4.191983 3.541145 1.090550 2.755885 36 H 2.171105 4.245463 2.704029 1.092561 3.447547 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424406 2.713394 3.781111 3.754935 39 H 3.755494 3.879915 2.130493 3.635169 4.939396 40 H 5.160321 5.068086 3.424301 5.640289 6.474514 41 H 5.626250 5.705575 3.422498 5.392877 7.024641 42 H 4.988221 2.864106 3.753014 6.272141 5.569774 43 H 4.950271 5.422284 7.181830 5.813752 3.495924 44 H 6.467463 4.458351 4.880809 7.254572 7.021087 45 H 6.338481 6.921590 8.607566 6.861614 4.845861 46 H 4.583628 5.064781 6.148613 4.728527 3.726973 47 H 8.289282 8.743623 10.415967 8.629987 6.866002 48 H 7.054993 7.381935 8.513973 7.065260 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796946 0.000000 19 C 1.383873 2.783067 7.992585 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513229 4.145801 6.840035 4.232417 4.778891 22 C 6.655882 7.280908 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900963 7.770101 1.475710 9.254449 9.142930 25 C 4.685392 4.171399 7.312136 5.296741 4.834333 26 C 9.124471 9.134621 2.509990 10.489724 10.501860 27 C 8.074411 7.529738 2.484105 9.380813 8.907816 28 C 10.313889 10.123486 3.780464 11.671817 11.503571 29 C 9.393276 8.695334 3.763727 10.681447 10.061745 30 C 10.435628 9.928698 4.269674 11.760287 11.305885 31 C 11.783404 11.148098 5.704806 13.093038 12.514812 32 H 2.751406 3.851865 4.310040 3.981762 4.822129 33 H 4.138312 4.472211 3.620803 5.461273 5.724145 34 H 2.923603 4.159668 4.700325 4.202387 5.157165 35 H 4.563390 3.834230 4.110418 5.585221 4.990107 36 H 3.374212 3.007342 5.356601 4.161292 3.855836 37 H 4.556243 4.632459 4.321516 5.524831 5.586080 38 H 3.997421 2.871699 4.913509 5.045308 4.186117 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414560 4.632642 7.091794 4.060823 5.146075 43 H 7.573216 8.317967 2.212405 8.918444 9.575399 44 H 5.569853 4.710405 8.037833 6.064800 5.264540 45 H 9.262243 9.535610 2.740301 10.628131 10.875713 46 H 7.297631 6.559057 2.673466 8.561854 7.928765 47 H 11.253149 11.158433 4.654719 12.618739 12.536238 48 H 9.718697 8.766113 4.630886 10.953008 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793279 8.844619 0.000000 24 C 7.844306 2.537824 9.783697 0.000000 25 C 2.091393 7.716381 5.337611 8.016574 0.000000 26 C 8.970018 3.031378 11.090906 1.400558 9.219890 27 C 7.913493 3.763514 9.722090 1.400302 7.723989 28 C 10.000728 4.411473 12.189547 2.421720 10.039197 29 C 9.061499 4.946476 10.952492 2.422072 8.679526 30 C 10.042863 5.207787 12.128155 2.794146 9.795106 31 C 11.274996 6.618960 13.399873 4.229301 10.875872 32 H 4.832791 4.220995 4.847033 5.694017 5.970493 33 H 3.238777 3.841949 6.110401 4.619021 3.884619 34 H 2.644441 4.520552 5.145938 5.959122 4.136297 35 H 6.343657 4.880916 5.734595 4.919092 6.513715 36 H 6.019735 5.791724 4.337013 6.413596 6.495819 37 H 6.910558 4.656838 5.955430 5.393358 7.551927 38 H 3.704339 5.656424 5.086933 5.589529 3.183998 39 H 4.594716 7.261945 3.369083 7.390192 4.181234 40 H 4.723385 8.516578 2.161418 9.974076 6.027762 41 H 5.582925 9.420939 2.144300 9.812205 5.307577 42 H 1.080323 6.936727 4.875457 8.215134 3.150750 43 H 7.627742 1.079889 9.814906 2.942624 8.521002 44 H 3.135670 8.553268 5.900988 8.606403 1.080418 45 H 9.185478 2.744345 11.344478 2.162237 9.660116 46 H 7.223703 4.025713 8.807942 2.146646 6.915004 47 H 10.900810 5.074523 13.184995 3.404343 11.001714 48 H 9.328965 5.884776 11.093802 3.405026 8.709111 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073707 7.528161 8.391180 33 H 5.758960 4.830483 6.833901 6.069224 6.967591 34 H 7.025213 6.364647 8.232655 7.674842 8.519485 35 H 6.212848 4.763079 7.164321 5.943670 7.049493 36 H 7.669945 6.423716 8.739156 7.662454 8.737025 37 H 6.492270 5.654872 7.606782 6.901487 7.786385 38 H 6.949004 5.179105 7.790948 6.255659 7.490801 39 H 8.783237 6.971787 9.664341 8.044711 9.337181 40 H 11.151326 10.208018 12.382155 11.535914 12.559333 41 H 11.193956 9.449614 12.122890 10.524907 11.819767 42 H 9.272506 8.450281 10.385367 9.655868 10.560165 43 H 2.929254 4.299332 4.257652 5.299994 5.282689 44 H 9.813500 8.163261 10.525540 8.999724 10.154579 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282062 3.310856 0.000000 34 H 9.883841 2.593218 1.778188 0.000000 35 H 8.298830 3.058448 4.284851 4.731615 0.000000 36 H 10.024754 2.492396 4.744208 4.530219 1.775857 37 H 9.105261 2.474202 4.898339 4.856634 1.774408 38 H 8.657920 4.034869 2.573321 3.479223 3.482203 39 H 10.487601 4.308076 4.508499 4.616916 3.521165 40 H 13.918803 4.511530 6.141418 4.677860 6.460466 41 H 12.965123 5.798280 6.571214 6.156888 5.546328 42 H 11.840515 4.756647 3.631757 2.540475 6.742611 43 H 6.622564 5.156267 4.672193 5.294761 5.939022 44 H 11.140201 6.907511 4.774930 5.187968 7.120485 45 H 4.583584 6.827933 6.013174 7.077850 6.645008 46 H 4.597191 5.590502 4.285703 5.829760 3.961750 47 H 2.675919 8.947398 7.748273 9.090545 8.164320 48 H 2.675821 8.060437 6.520140 8.177943 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154554 4.693010 2.392687 0.000000 40 H 4.968641 6.177923 6.022876 4.948371 0.000000 41 H 4.521346 6.287879 4.732905 2.493788 4.298143 42 H 6.245745 7.042991 4.521809 5.253128 4.320206 43 H 6.830257 5.623413 6.644904 8.319738 9.356411 44 H 7.183592 8.308029 3.707796 4.555667 6.826777 45 H 7.949664 6.654825 7.500701 9.294886 11.201957 46 H 5.632564 5.100774 4.220684 5.945023 9.441372 47 H 9.706951 8.492611 8.837139 10.725137 13.291806 48 H 7.933044 7.349315 6.311237 8.010018 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040872 0.000000 43 H 10.464136 7.607835 0.000000 44 H 5.538042 4.166698 9.360874 0.000000 45 H 11.637430 9.366091 2.295012 10.335468 0.000000 46 H 8.426564 7.829749 4.766124 7.324157 4.295011 47 H 13.175869 11.238841 4.714298 11.498337 2.454710 48 H 10.460497 10.016873 6.315927 8.906115 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556823168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135678150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3014 2440. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000497 -0.000003535 -0.000002419 2 9 0.000000384 -0.000002322 -0.000000362 3 9 -0.000000474 0.000002049 0.000000444 4 8 -0.000000368 0.000001780 0.000000550 5 7 -0.000000006 -0.000000913 0.000003355 6 7 0.000000002 -0.000000567 -0.000001533 7 7 0.000000089 0.000000583 0.000004119 8 7 0.000000355 -0.000000835 0.000005706 9 7 -0.000000485 0.000001924 -0.000000567 10 6 -0.000000028 0.000000115 0.000000344 11 6 0.000000079 -0.000000423 -0.000001790 12 6 0.000000294 -0.000001348 0.000001390 13 6 -0.000000156 0.000000686 0.000000248 14 6 -0.000000308 0.000001171 -0.000003133 15 6 0.000000226 -0.000001149 -0.000001885 16 6 0.000000324 -0.000000518 0.000000018 17 6 -0.000000470 0.000002494 0.000000545 18 6 0.000000264 -0.000001417 -0.000001761 19 6 -0.000000220 -0.000000157 -0.000000137 20 6 -0.000000466 0.000002919 0.000000685 21 6 0.000000505 -0.000001713 0.000004344 22 6 0.000000603 -0.000003354 -0.000002242 23 6 -0.000000067 0.000001598 0.000000617 24 6 0.000000133 -0.000000881 -0.000001625 25 6 -0.000000007 0.000000603 0.000005780 26 6 0.000000271 -0.000001727 -0.000002164 27 6 -0.000000175 0.000000906 -0.000000870 28 6 0.000000050 -0.000001118 -0.000001887 29 6 -0.000000288 0.000001587 -0.000000500 30 6 -0.000000164 0.000000614 -0.000001067 31 6 -0.000000069 0.000001424 -0.000000895 32 1 0.000000210 -0.000001469 -0.000002160 33 1 0.000000308 -0.000001478 0.000001648 34 1 0.000000442 -0.000002594 0.000001110 35 1 -0.000000463 0.000002212 -0.000002750 36 1 -0.000000410 0.000001763 -0.000003116 37 1 -0.000000215 0.000000710 -0.000004541 38 1 -0.000000219 0.000001868 0.000001963 39 1 -0.000000579 0.000003440 0.000000838 40 1 0.000000254 -0.000001180 -0.000000138 41 1 -0.000000747 0.000004301 0.000001002 42 1 0.000000531 -0.000002872 0.000003864 43 1 0.000000769 -0.000004451 -0.000002391 44 1 -0.000000168 0.000001654 0.000006713 45 1 0.000000497 -0.000003195 -0.000002645 46 1 -0.000000301 0.000001706 -0.000000468 47 1 0.000000299 -0.000001902 -0.000002219 48 1 -0.000000530 0.000003010 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001850 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 0.000000052 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 8.78D-11 DEPred=-1.88D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00319 0.00368 0.00494 0.00609 Eigenvalues --- 0.00869 0.00938 0.01176 0.01443 0.01502 Eigenvalues --- 0.01704 0.01859 0.01934 0.02095 0.02104 Eigenvalues --- 0.02147 0.02160 0.02173 0.02197 0.02205 Eigenvalues --- 0.02214 0.02216 0.02220 0.02245 0.02253 Eigenvalues --- 0.02267 0.02278 0.02288 0.02328 0.02478 Eigenvalues --- 0.02512 0.02595 0.02753 0.03065 0.03906 Eigenvalues --- 0.04946 0.05158 0.05276 0.05563 0.05610 Eigenvalues --- 0.05690 0.06057 0.06422 0.06544 0.06992 Eigenvalues --- 0.07719 0.08371 0.08492 0.09338 0.12311 Eigenvalues --- 0.14608 0.15245 0.15517 0.15948 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16027 0.16078 0.16146 0.16433 0.17077 Eigenvalues --- 0.17484 0.19561 0.20485 0.21968 0.22241 Eigenvalues --- 0.22824 0.22955 0.23286 0.23859 0.24087 Eigenvalues --- 0.24165 0.24760 0.24847 0.25004 0.25123 Eigenvalues --- 0.25315 0.25857 0.25961 0.26504 0.27265 Eigenvalues --- 0.28388 0.28937 0.29625 0.30670 0.31939 Eigenvalues --- 0.32550 0.32889 0.33380 0.34513 0.34516 Eigenvalues --- 0.34575 0.34664 0.34834 0.34933 0.35090 Eigenvalues --- 0.35470 0.35489 0.35545 0.35582 0.35657 Eigenvalues --- 0.35739 0.35784 0.35999 0.36066 0.36214 Eigenvalues --- 0.36333 0.40113 0.41722 0.42032 0.42625 Eigenvalues --- 0.43246 0.43637 0.44207 0.45944 0.46325 Eigenvalues --- 0.46531 0.46875 0.47562 0.47737 0.47871 Eigenvalues --- 0.48343 0.49040 0.50068 0.50119 0.52123 Eigenvalues --- 0.52510 0.53590 0.54958 0.56393 0.61168 Eigenvalues --- 0.64740 0.65655 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.08915461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51319 0.48681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 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-0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.553463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700289 2.596327 2 9 0 -3.549658 -1.001985 1.765922 3 9 0 -6.991694 -0.957352 -1.399716 4 8 0 -0.814812 0.237172 -1.265045 5 7 0 -2.120102 2.019277 0.700912 6 7 0 1.556021 -1.052321 0.249755 7 7 0 -1.849522 2.725930 -0.421293 8 7 0 -3.659710 3.572206 0.623181 9 7 0 8.633980 0.988787 -1.670952 10 6 0 -1.514323 -0.222082 -0.134165 11 6 0 -0.878581 -1.580393 0.289268 12 6 0 -1.368054 0.817732 1.004608 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819061 -2.561682 -0.885886 15 6 0 0.489749 -1.407748 0.898004 16 6 0 -3.943012 -0.807265 0.486963 17 6 0 -3.470920 -0.246538 -1.766912 18 6 0 2.659370 -0.983861 1.074637 19 6 0 -5.286036 -0.989774 0.207529 20 6 0 -4.810015 -0.418971 -2.100414 21 6 0 -3.204848 2.529827 1.300440 22 6 0 2.418028 -1.299667 2.383133 23 6 0 -5.695236 -0.787692 -1.101134 24 6 0 3.954493 -0.573914 0.498164 25 6 0 -2.799902 3.644692 -0.422063 26 6 0 5.152636 -0.726732 1.207152 27 6 0 3.991144 -0.017079 -0.786140 28 6 0 6.358192 -0.324434 0.655382 29 6 0 5.191276 0.386722 -1.349532 30 6 0 6.380409 0.235381 -0.627547 31 6 0 7.626697 0.651753 -1.204671 32 1 0 -1.529845 -1.997154 1.062299 33 1 0 -0.314029 1.082035 1.108780 34 1 0 -1.736526 0.429521 1.952985 35 1 0 -0.160768 -2.178935 -1.666563 36 1 0 -1.815337 -2.714745 -1.307426 37 1 0 -0.436303 -3.526756 -0.545856 38 1 0 -1.013351 1.183838 -1.365600 39 1 0 -2.758269 0.035194 -2.532150 40 1 0 -5.982868 -1.277158 0.984392 41 1 0 -5.163857 -0.271741 -3.113459 42 1 0 -3.614369 2.120768 2.212614 43 1 0 3.102980 -1.306438 3.217973 44 1 0 -2.867327 4.390602 -1.200765 45 1 0 5.153028 -1.174169 2.194772 46 1 0 3.064962 0.097367 -1.336558 47 1 0 7.281096 -0.447563 1.210408 48 1 0 5.211022 0.819506 -2.343264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599507 4.266339 6.292765 0.000000 5 N 5.073830 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326279 8.705930 3.094877 4.811667 7 N 5.960375 4.644537 6.400454 2.824262 1.353484 8 N 7.159508 4.716057 5.975878 4.772975 2.188156 9 N 9.347888 12.814691 15.748737 9.487326 11.060647 10 C 3.850949 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663076 2.941150 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113503 6.398383 2.824423 5.019544 15 C 1.744963 4.151474 7.839284 3.014369 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370180 17 C 6.251621 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247418 9.963241 4.362909 5.657019 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943242 3.579003 5.813042 4.189301 1.340436 22 C 1.715500 6.006899 10.147414 5.111001 5.868550 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622515 11.116114 5.149082 6.608059 25 C 7.097771 5.190474 6.301249 4.032666 2.089301 26 C 4.705410 8.724557 12.423111 6.530796 7.790350 27 C 4.969008 8.021642 11.040078 4.836446 6.611005 28 C 6.079410 9.992891 13.521963 7.446841 8.796392 29 C 6.287237 9.382882 12.256990 6.008544 7.766968 30 C 6.759308 10.289120 13.447379 7.223408 8.786681 31 C 8.190312 11.682045 14.707978 8.451899 10.025041 32 H 2.775150 2.359044 6.080666 3.304544 4.075625 33 H 3.333991 3.904390 7.419087 2.568972 2.075253 34 H 3.346763 2.317681 6.385985 3.352949 2.059646 35 H 4.388150 4.965052 6.944424 2.535067 5.202779 36 H 4.787435 3.922611 5.467323 3.117155 5.151433 37 H 3.827422 4.627284 7.092536 3.850670 5.928582 38 H 5.212750 4.584442 6.350310 0.972474 2.488640 39 H 6.458873 4.491710 4.493266 2.328814 3.846626 40 H 6.949301 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823633 3.155203 5.824953 4.845571 2.127998 43 H 2.452358 6.816064 11.106185 6.150551 6.684052 44 H 8.043681 6.192479 6.756522 4.633350 3.130160 45 H 4.439003 8.714946 12.667345 7.041117 8.082582 46 H 4.898492 7.388311 10.112010 3.882951 5.893209 47 H 6.779919 10.859153 14.518443 8.493555 9.732801 48 H 7.108313 9.846459 12.367449 6.149175 8.028190 6 7 8 9 10 6 N 0.000000 7 N 5.130615 0.000000 8 N 6.980655 2.254748 0.000000 9 N 7.612669 10.699678 12.769961 0.000000 10 C 3.203702 2.980868 4.424125 10.335181 0.000000 11 C 2.491527 4.471245 5.864763 10.046490 1.558355 12 C 3.552058 2.430273 3.603374 10.355122 1.549004 13 C 4.652373 3.361871 4.203451 11.780950 1.536038 14 C 3.034611 5.407082 6.926121 10.128284 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509599 4.206078 4.390738 12.886548 2.574251 17 C 5.475981 3.643513 4.508990 12.168148 2.548477 18 C 1.379310 6.027476 7.803354 6.864806 4.411488 19 C 6.842473 5.100147 4.861004 14.184859 3.864185 20 C 6.815486 4.634044 4.966957 13.524319 3.842718 21 C 6.049926 2.199939 1.323682 12.302919 3.533974 22 C 2.314203 6.502478 7.985705 7.765995 4.791802 23 C 7.380763 5.253307 5.111295 14.450155 4.328392 24 C 2.458302 6.739507 8.670757 5.389313 5.516482 25 C 6.441067 1.321873 1.355381 11.804542 4.085039 26 C 3.736074 7.975143 9.822389 4.831795 6.819248 27 C 2.841589 6.463016 8.567655 4.832244 5.547726 28 C 4.873931 8.822160 10.749102 3.509357 7.912671 29 C 4.224173 7.477055 9.611391 3.509702 6.841989 30 C 5.069769 8.600996 10.653765 2.595168 7.923351 31 C 6.470883 9.732143 11.800553 1.160012 9.244881 32 H 3.327988 4.960924 5.978873 10.940285 2.140712 33 H 2.964876 2.720524 4.198850 9.370297 2.164795 34 H 3.992207 3.305066 3.917076 10.999686 2.197761 35 H 2.808718 5.334818 7.110636 9.347838 2.830129 36 H 4.068725 5.512471 6.830425 11.092183 2.771375 37 H 3.274932 6.411613 7.883670 10.194411 3.500355 38 H 3.769809 1.992221 4.082005 9.654133 1.934946 39 H 5.247360 3.538587 4.824848 11.464482 2.713655 40 H 7.577935 5.923278 5.389237 15.027894 4.725701 41 H 7.554951 5.217146 5.567842 13.930185 4.711450 42 H 6.376068 3.227751 2.152911 12.899051 3.925113 43 H 3.356780 7.350614 8.733160 7.730563 5.807938 44 H 7.162083 2.101104 2.150446 12.003061 4.923932 45 H 4.091013 8.431504 10.132241 5.633758 7.126288 46 H 2.472868 5.647938 7.818970 5.649815 4.745276 47 H 5.836529 9.803147 11.670673 3.492224 8.900456 48 H 4.856595 7.561726 9.750232 3.492463 7.155089 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492094 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860074 5.831908 20 C 4.745066 4.797676 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456517 6.032866 5.414471 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524732 7.021462 5.352909 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160099 6.704162 8.326896 6.588551 4.722485 27 C 5.226344 5.711803 7.009539 5.442704 4.126750 28 C 7.354071 7.818016 9.424770 7.674226 5.972525 29 C 6.587743 6.982303 8.278094 6.710603 5.511433 30 C 7.538602 7.939883 9.404348 7.728044 6.302940 31 C 8.919309 9.263585 10.706116 9.042047 7.720026 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863065 4.224716 3.073246 35 H 2.167668 4.191981 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424404 2.713396 3.781111 3.754935 39 H 3.755495 3.879912 2.130493 3.635172 4.939399 40 H 5.160320 5.068085 3.424301 5.640289 6.474511 41 H 5.626252 5.705572 3.422498 5.392881 7.024644 42 H 4.988225 2.864107 3.753015 6.272144 5.569776 43 H 4.950271 5.422289 7.181832 5.813751 3.495925 44 H 6.467463 4.458351 4.880812 7.254571 7.021086 45 H 6.338475 6.921608 8.607569 6.861595 4.845857 46 H 4.583636 5.064742 6.148605 4.728560 3.726977 47 H 8.289278 8.743633 10.415969 8.629977 6.865999 48 H 7.054999 7.381903 8.513967 7.065287 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145799 6.840033 4.232421 4.778889 22 C 6.655881 7.280911 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900960 7.770103 1.475710 9.254447 9.142932 25 C 4.685398 4.171398 7.312132 5.296747 4.834333 26 C 9.124470 9.134624 2.509989 10.489723 10.501862 27 C 8.074405 7.529738 2.484105 9.380809 8.907818 28 C 10.313889 10.123489 3.780463 11.671816 11.503573 29 C 9.393270 8.695335 3.763726 10.681444 10.061748 30 C 10.435625 9.928700 4.269673 11.760285 11.305888 31 C 11.783400 11.148100 5.704806 13.093036 12.514815 32 H 2.751404 3.851865 4.310039 3.981761 4.822129 33 H 4.138312 4.472211 3.620801 5.461272 5.724144 34 H 2.923600 4.159665 4.700325 4.202384 5.157161 35 H 4.563389 3.834232 4.110420 5.585221 4.990110 36 H 3.374213 3.007346 5.356602 4.161294 3.855840 37 H 4.556243 4.632462 4.321517 5.524833 5.586084 38 H 3.997423 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414565 4.632639 7.091792 4.060826 5.146072 43 H 7.573215 8.317970 2.212404 8.918443 9.575402 44 H 5.569860 4.710405 8.037829 6.064807 5.264541 45 H 9.262244 9.535613 2.740300 10.628132 10.875714 46 H 7.297622 6.559056 2.673466 8.561848 7.928766 47 H 11.253149 11.158436 4.654718 12.618739 12.536241 48 H 9.718689 8.766114 4.630886 10.953003 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793279 8.844619 0.000000 24 C 7.844298 2.537824 9.783697 0.000000 25 C 2.091393 7.716386 5.337614 8.016565 0.000000 26 C 8.970028 3.031380 11.090907 1.400558 9.219899 27 C 7.913460 3.763511 9.722089 1.400302 7.723951 28 C 10.000732 4.411473 12.189548 2.421720 10.039200 29 C 9.061465 4.946473 10.952492 2.422072 8.679487 30 C 10.042847 5.207785 12.128156 2.794146 9.795087 31 C 11.274977 6.618958 13.399874 4.229301 10.875850 32 H 4.832795 4.220995 4.847032 5.694017 5.970495 33 H 3.238776 3.841955 6.110399 4.619015 3.884618 34 H 2.644441 4.520558 5.145933 5.959118 4.136297 35 H 6.343656 4.880916 5.734597 4.919096 6.513712 36 H 6.019737 5.791723 4.337016 6.413599 6.495820 37 H 6.910560 4.656835 5.955433 5.393362 7.551927 38 H 3.704337 5.656427 5.086936 5.589525 3.183996 39 H 4.594711 7.261950 3.369083 7.390196 4.181229 40 H 4.723390 8.516575 2.161418 9.974073 6.027769 41 H 5.582921 9.420942 2.144300 9.812209 5.307574 42 H 1.080323 6.936733 4.875456 8.215127 3.150750 43 H 7.627749 1.079889 9.814906 2.942622 8.521008 44 H 3.135670 8.553272 5.900993 8.606393 1.080418 45 H 9.185505 2.744349 11.344478 2.162237 9.660142 46 H 7.223651 4.025709 8.807940 2.146646 6.914944 47 H 10.900825 5.074524 13.184996 3.404342 11.001729 48 H 9.328914 5.884772 11.093802 3.405026 8.709052 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073705 7.528164 8.391180 33 H 5.758970 4.830454 6.833905 6.069196 6.967579 34 H 7.025222 6.364626 8.232660 7.674822 8.519476 35 H 6.212840 4.763102 7.164318 5.943692 7.049502 36 H 7.669937 6.423734 8.739152 7.662473 8.737032 37 H 6.492258 5.654897 7.606774 6.901511 7.786393 38 H 6.949009 5.179087 7.790950 6.255641 7.490793 39 H 8.783241 6.971790 9.664345 8.044714 9.337185 40 H 11.151325 10.208012 12.382153 11.535909 12.559329 41 H 11.193959 9.449619 12.122894 10.524913 11.819772 42 H 9.272517 8.450251 10.385372 9.655836 10.560151 43 H 2.929258 4.299326 4.257653 5.299988 5.282686 44 H 9.813509 8.163222 10.525543 8.999682 10.154559 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282049 3.310857 0.000000 34 H 9.883832 2.593220 1.778188 0.000000 35 H 8.298840 3.058448 4.284850 4.731615 0.000000 36 H 10.024763 2.492396 4.744208 4.530220 1.775857 37 H 9.105270 2.474202 4.898339 4.856636 1.774408 38 H 8.657912 4.034870 2.573319 3.479222 3.482201 39 H 10.487605 4.308077 4.508498 4.616913 3.521168 40 H 13.918799 4.511528 6.141417 4.677857 6.460466 41 H 12.965129 5.798280 6.571213 6.156884 5.546332 42 H 11.840498 4.756653 3.631757 2.540476 6.742612 43 H 6.622561 5.156266 4.672200 5.294768 5.939022 44 H 11.140177 6.907514 4.774929 5.187968 7.120481 45 H 4.583584 6.827927 6.013198 7.077870 6.644989 46 H 4.597191 5.590508 4.285654 5.829726 3.961791 47 H 2.675919 8.947394 7.748286 9.090556 8.164310 48 H 2.675821 8.060442 6.520101 8.177914 6.189080 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154558 4.693014 2.392689 0.000000 40 H 4.968642 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287883 4.732908 2.493789 4.298143 42 H 6.245749 7.042995 4.521808 5.253123 4.320211 43 H 6.830256 5.623410 6.644908 8.319743 9.356408 44 H 7.183593 8.308029 3.707793 4.555662 6.826786 45 H 7.949645 6.654797 7.500712 9.294889 11.201955 46 H 5.632596 5.100817 4.220652 5.945025 9.441364 47 H 9.706941 8.492594 8.837146 10.725141 13.291805 48 H 7.933071 7.349351 6.311211 8.010020 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464140 7.607842 0.000000 44 H 5.538040 4.166697 9.360880 0.000000 45 H 11.637431 9.366118 2.295023 10.335494 0.000000 46 H 8.426570 7.829702 4.766116 7.324095 4.295010 47 H 13.175872 11.238857 4.714302 11.498352 2.454711 48 H 10.460504 10.016827 6.315919 8.906052 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557675361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136530402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3440 2643. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000604 -0.000003562 -0.000002328 2 9 0.000000405 -0.000002311 -0.000000348 3 9 -0.000000356 0.000002052 0.000000497 4 8 -0.000000295 0.000001690 0.000000642 5 7 0.000000091 -0.000000918 0.000003527 6 7 -0.000000057 -0.000000441 -0.000001671 7 7 0.000000128 0.000000651 0.000004123 8 7 0.000000316 -0.000000900 0.000005882 9 7 -0.000000493 0.000001905 -0.000000551 10 6 -0.000000029 0.000000178 0.000000133 11 6 -0.000000004 -0.000000392 -0.000001790 12 6 0.000000315 -0.000001420 0.000001535 13 6 -0.000000124 0.000000687 0.000000240 14 6 -0.000000279 0.000001189 -0.000003131 15 6 0.000000293 -0.000001195 -0.000001946 16 6 0.000000092 -0.000000553 -0.000000118 17 6 -0.000000381 0.000002437 0.000000665 18 6 0.000000153 -0.000001557 -0.000001888 19 6 0.000000047 -0.000000165 0.000000085 20 6 -0.000000491 0.000002936 0.000000693 21 6 0.000000333 -0.000001623 0.000004247 22 6 0.000000521 -0.000003321 -0.000002100 23 6 -0.000000302 0.000001602 0.000000420 24 6 0.000000192 -0.000000810 -0.000001578 25 6 -0.000000070 0.000000668 0.000005657 26 6 0.000000277 -0.000001775 -0.000002046 27 6 -0.000000210 0.000000870 -0.000000890 28 6 0.000000108 -0.000001135 -0.000001650 29 6 -0.000000399 0.000001597 -0.000000694 30 6 -0.000000294 0.000000575 -0.000001040 31 6 0.000000147 0.000001505 -0.000001004 32 1 0.000000206 -0.000001418 -0.000002198 33 1 0.000000315 -0.000001504 0.000001650 34 1 0.000000487 -0.000002592 0.000001107 35 1 -0.000000459 0.000002207 -0.000002761 36 1 -0.000000373 0.000001778 -0.000003094 37 1 -0.000000227 0.000000711 -0.000004516 38 1 -0.000000278 0.000001812 0.000001950 39 1 -0.000000596 0.000003454 0.000000833 40 1 0.000000204 -0.000001185 -0.000000172 41 1 -0.000000750 0.000004303 0.000000977 42 1 0.000000632 -0.000002884 0.000003768 43 1 0.000000737 -0.000004453 -0.000002379 44 1 -0.000000135 0.000001659 0.000006700 45 1 0.000000493 -0.000003071 -0.000002689 46 1 -0.000000301 0.000001623 -0.000000496 47 1 0.000000312 -0.000001820 -0.000002197 48 1 -0.000000503 0.000002915 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000077 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -6.73D-11 DEPred=-1.55D-11 R= 4.33D+00 Trust test= 4.33D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00327 0.00343 0.00554 0.00606 Eigenvalues --- 0.00881 0.00927 0.01209 0.01484 0.01514 Eigenvalues --- 0.01698 0.01850 0.01934 0.02094 0.02104 Eigenvalues --- 0.02149 0.02164 0.02174 0.02198 0.02205 Eigenvalues --- 0.02210 0.02214 0.02219 0.02248 0.02259 Eigenvalues --- 0.02272 0.02284 0.02290 0.02327 0.02480 Eigenvalues --- 0.02514 0.02599 0.02760 0.03040 0.03904 Eigenvalues --- 0.04948 0.05175 0.05275 0.05596 0.05610 Eigenvalues --- 0.05685 0.06032 0.06384 0.06522 0.07036 Eigenvalues --- 0.07726 0.08327 0.08457 0.09334 0.12307 Eigenvalues --- 0.14552 0.15241 0.15468 0.15914 0.15970 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16028 0.16072 0.16131 0.16447 0.17070 Eigenvalues --- 0.17519 0.19606 0.20154 0.21969 0.22186 Eigenvalues --- 0.22812 0.22890 0.23259 0.23889 0.23980 Eigenvalues --- 0.24165 0.24718 0.24873 0.24981 0.25116 Eigenvalues --- 0.25312 0.25852 0.25941 0.26541 0.27272 Eigenvalues --- 0.28391 0.28957 0.29618 0.30396 0.31905 Eigenvalues --- 0.32514 0.32673 0.33354 0.34509 0.34516 Eigenvalues --- 0.34552 0.34653 0.34805 0.34870 0.35078 Eigenvalues --- 0.35428 0.35489 0.35540 0.35583 0.35655 Eigenvalues --- 0.35735 0.35789 0.35996 0.36062 0.36175 Eigenvalues --- 0.36359 0.40314 0.41493 0.42054 0.42634 Eigenvalues --- 0.43206 0.43636 0.44089 0.45965 0.46114 Eigenvalues --- 0.46562 0.46868 0.47548 0.47715 0.47838 Eigenvalues --- 0.48345 0.49080 0.49923 0.50076 0.52191 Eigenvalues --- 0.52504 0.53579 0.54932 0.56389 0.61181 Eigenvalues --- 0.64719 0.65848 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.53716675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33927 0.66073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 0.00000 1.92594 A31 1.92861 0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 0.00000 -0.00000 0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 0.00000 0.00000 2.06624 A52 2.11999 0.00000 -0.00000 0.00000 -0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.887948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700282 2.596327 2 9 0 -3.549661 -1.001993 1.765918 3 9 0 -6.991691 -0.957353 -1.399728 4 8 0 -0.814812 0.237182 -1.265039 5 7 0 -2.120108 2.019276 0.700923 6 7 0 1.556023 -1.052320 0.249754 7 7 0 -1.849527 2.725935 -0.421279 8 7 0 -3.659721 3.572201 0.623194 9 7 0 8.633985 0.988769 -1.670961 10 6 0 -1.514324 -0.222078 -0.134162 11 6 0 -0.878579 -1.580389 0.289267 12 6 0 -1.368059 0.817732 1.004615 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819058 -2.561675 -0.885890 15 6 0 0.489751 -1.407744 0.898004 16 6 0 -3.943013 -0.807268 0.486958 17 6 0 -3.470917 -0.246531 -1.766913 18 6 0 2.659372 -0.983858 1.074636 19 6 0 -5.286036 -0.989779 0.207521 20 6 0 -4.810011 -0.418965 -2.100419 21 6 0 -3.204858 2.529820 1.300450 22 6 0 2.418029 -1.299661 2.383133 23 6 0 -5.695233 -0.787692 -1.101142 24 6 0 3.954495 -0.573914 0.498163 25 6 0 -2.799911 3.644694 -0.422048 26 6 0 5.152635 -0.726708 1.207160 27 6 0 3.991150 -0.017108 -0.786154 28 6 0 6.358192 -0.324415 0.655389 29 6 0 5.191282 0.386688 -1.349548 30 6 0 6.380413 0.235371 -0.627553 31 6 0 7.626701 0.651739 -1.204679 32 1 0 -1.529843 -1.997154 1.062297 33 1 0 -0.314035 1.082036 1.108790 34 1 0 -1.736532 0.429516 1.952990 35 1 0 -0.160766 -2.178925 -1.666565 36 1 0 -1.815334 -2.714738 -1.307430 37 1 0 -0.436299 -3.526750 -0.545862 38 1 0 -1.013352 1.183848 -1.365591 39 1 0 -2.758266 0.035205 -2.532148 40 1 0 -5.982869 -1.277167 0.984382 41 1 0 -5.163851 -0.271732 -3.113464 42 1 0 -3.614380 2.120757 2.212621 43 1 0 3.102980 -1.306432 3.217973 44 1 0 -2.867336 4.390607 -1.200746 45 1 0 5.153024 -1.174123 2.194791 46 1 0 3.064970 0.097320 -1.336580 47 1 0 7.281094 -0.447525 1.210423 48 1 0 5.211032 0.819451 -2.343290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073824 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326283 8.705930 3.094878 4.811673 7 N 5.960369 4.644537 6.400454 2.824263 1.353484 8 N 7.159503 4.716056 5.975876 4.772974 2.188155 9 N 9.347889 12.814698 15.748736 9.487329 11.060664 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663071 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113500 6.398381 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014368 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370180 17 C 6.251620 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247422 9.963242 4.362908 5.657023 19 C 6.542921 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943237 3.579002 5.813040 4.189301 1.340436 22 C 1.715500 6.006903 10.147415 5.110998 5.868548 23 C 7.498078 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622520 11.116114 5.149082 6.608068 25 C 7.097765 5.190474 6.301247 4.032666 2.089301 26 C 4.705410 8.724559 12.423112 6.530794 7.790346 27 C 4.969009 8.021651 11.040078 4.836451 6.611031 28 C 6.079410 9.992894 13.521963 7.446839 8.796393 29 C 6.287238 9.382891 12.256990 6.008549 7.766995 30 C 6.759309 10.289127 13.447379 7.223409 8.786696 31 C 8.190313 11.682052 14.707977 8.451901 10.025057 32 H 2.775150 2.359044 6.080669 3.304544 4.075624 33 H 3.333985 3.904391 7.419087 2.568972 2.075253 34 H 3.346759 2.317682 6.385986 3.352949 2.059646 35 H 4.388152 4.965050 6.944421 2.535069 5.202780 36 H 4.787437 3.922608 5.467320 3.117158 5.151433 37 H 3.827427 4.627282 7.092535 3.850671 5.928582 38 H 5.212745 4.584442 6.350310 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328814 3.846626 40 H 6.949304 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823629 3.155201 5.824950 4.845570 2.127998 43 H 2.452358 6.816067 11.106187 6.150547 6.684050 44 H 8.043675 6.192479 6.756521 4.633350 3.130160 45 H 4.439003 8.714946 12.667346 7.041112 8.082567 46 H 4.898494 7.388323 10.112010 3.882961 5.893248 47 H 6.779918 10.859155 14.518443 8.493552 9.732795 48 H 7.108314 9.846470 12.367448 6.149183 8.028227 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980661 2.254749 0.000000 9 N 7.612669 10.699695 12.769983 0.000000 10 C 3.203704 2.980869 4.424124 10.335186 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552064 2.430273 3.603374 10.355136 1.549004 13 C 4.652374 3.361871 4.203449 11.780953 1.536038 14 C 3.034609 5.407083 6.926120 10.128277 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509601 4.206079 4.390736 12.886552 2.574251 17 C 5.475981 3.643514 4.508988 12.168148 2.548477 18 C 1.379310 6.027479 7.803359 6.864806 4.411489 19 C 6.842475 5.100148 4.861002 14.184862 3.864185 20 C 6.815485 4.634045 4.966955 13.524317 3.842718 21 C 6.049932 2.199939 1.323682 12.302939 3.533973 22 C 2.314203 6.502475 7.985704 7.765997 4.791801 23 C 7.380763 5.253308 5.111292 14.450155 4.328392 24 C 2.458302 6.739514 8.670766 5.389313 5.516484 25 C 6.441072 1.321873 1.355381 11.804562 4.085039 26 C 3.736076 7.975138 9.822385 4.831795 6.819247 27 C 2.841586 6.463043 8.567685 4.832244 5.547733 28 C 4.873932 8.822159 10.749104 3.509358 7.912671 29 C 4.224171 7.477082 9.611423 3.509702 6.841996 30 C 5.069768 8.601010 10.653783 2.595168 7.923355 31 C 6.470883 9.732158 11.800574 1.160012 9.244885 32 H 3.327988 4.960923 5.978872 10.940285 2.140712 33 H 2.964883 2.720524 4.198850 9.370313 2.164795 34 H 3.992213 3.305066 3.917076 10.999700 2.197761 35 H 2.808716 5.334820 7.110636 9.347831 2.830129 36 H 4.068723 5.512473 6.830423 11.092176 2.771375 37 H 3.274928 6.411614 7.883669 10.194400 3.500355 38 H 3.769810 1.992222 4.082005 9.654139 1.934946 39 H 5.247359 3.538587 4.824846 11.464479 2.713655 40 H 7.577937 5.923278 5.389235 15.027898 4.725701 41 H 7.554950 5.217146 5.567840 13.930181 4.711450 42 H 6.376074 3.227751 2.152911 12.899071 3.925112 43 H 3.356780 7.350610 8.733159 7.730566 5.807936 44 H 7.162088 2.101104 2.150446 12.003082 4.923932 45 H 4.091017 8.431488 10.132225 5.633758 7.126285 46 H 2.472863 5.647980 7.819014 5.649815 4.745288 47 H 5.836531 9.803139 11.670667 3.492225 8.900455 48 H 4.856593 7.561765 9.750277 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836893 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412576 5.890420 4.293326 2.217687 19 C 4.447603 4.387824 2.448954 4.860072 5.831909 20 C 4.745067 4.797676 2.438531 4.689775 6.168930 21 C 4.829895 2.528359 3.456516 6.032864 5.414472 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193307 6.529554 24 C 4.941178 5.524740 7.021464 5.352906 3.586029 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160101 6.704160 8.326896 6.588557 4.722486 27 C 5.226341 5.711823 7.009543 5.442690 4.126749 28 C 7.354072 7.818018 9.424771 7.674229 5.972526 29 C 6.587741 6.982323 8.278098 6.710590 5.511431 30 C 7.538601 7.939894 9.404350 7.728039 6.302940 31 C 8.919309 9.263598 10.706119 9.042041 7.720027 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073248 35 H 2.167668 4.191982 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781112 3.754933 39 H 3.755496 3.879912 2.130493 3.635173 4.939398 40 H 5.160320 5.068085 3.424301 5.640286 6.474513 41 H 5.626253 5.705572 3.422498 5.392880 7.024643 42 H 4.988223 2.864107 3.753013 6.272142 5.569777 43 H 4.950271 5.422288 7.181832 5.813752 3.495924 44 H 6.467463 4.458351 4.880811 7.254571 7.021086 45 H 6.338479 6.921598 8.607568 6.861608 4.845860 46 H 4.583631 5.064774 6.148612 4.728536 3.726975 47 H 8.289281 8.743630 10.415968 8.629984 6.866001 48 H 7.054995 7.381931 8.513973 7.065268 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145797 6.840038 4.232419 4.778887 22 C 6.655883 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900963 7.770103 1.475710 9.254449 9.142932 25 C 4.685397 4.171397 7.312136 5.296746 4.834332 26 C 9.124472 9.134623 2.509990 10.489725 10.501861 27 C 8.074410 7.529739 2.484105 9.380813 8.907817 28 C 10.313890 10.123487 3.780463 11.671818 11.503572 29 C 9.393276 8.695336 3.763727 10.681448 10.061747 30 C 10.435629 9.928699 4.269674 11.760287 11.305886 31 C 11.783404 11.148100 5.704807 13.093039 12.514814 32 H 2.751405 3.851867 4.310040 3.981762 4.822131 33 H 4.138312 4.472210 3.620806 5.461272 5.724144 34 H 2.923601 4.159665 4.700330 4.202385 5.157162 35 H 4.563387 3.834230 4.110419 5.585218 4.990107 36 H 3.374209 3.007345 5.356601 4.161290 3.855839 37 H 4.556242 4.632462 4.321515 5.524831 5.586083 38 H 3.997423 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414563 4.632637 7.091798 4.060823 5.146069 43 H 7.573217 8.317969 2.212405 8.918445 9.575401 44 H 5.569859 4.710404 8.037832 6.064806 5.264540 45 H 9.262244 9.535612 2.740301 10.628132 10.875714 46 H 7.297630 6.559058 2.673466 8.561854 7.928766 47 H 11.253150 11.158435 4.654719 12.618740 12.536240 48 H 9.718696 8.766114 4.630886 10.953008 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844308 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337613 8.016573 0.000000 26 C 8.970026 3.031379 11.090907 1.400558 9.219894 27 C 7.913488 3.763514 9.722090 1.400302 7.723980 28 C 10.000734 4.411473 12.189548 2.421720 10.039200 29 C 9.061494 4.946475 10.952493 2.422072 8.679517 30 C 10.042863 5.207786 12.128156 2.794146 9.795103 31 C 11.274996 6.618960 13.399874 4.229302 10.875869 32 H 4.832793 4.220995 4.847034 5.694017 5.970494 33 H 3.238776 3.841953 6.110399 4.619024 3.884618 34 H 2.644441 4.520558 5.145934 5.959126 4.136297 35 H 6.343655 4.880916 5.734594 4.919093 6.513713 36 H 6.019735 5.791723 4.337013 6.413596 6.495820 37 H 6.910559 4.656837 5.955431 5.393357 7.551927 38 H 3.704337 5.656423 5.086936 5.589527 3.183996 39 H 4.594710 7.261948 3.369083 7.390194 4.181228 40 H 4.723389 8.516578 2.161418 9.974076 6.027768 41 H 5.582919 9.420941 2.144300 9.812207 5.307573 42 H 1.080323 6.936734 4.875453 8.215138 3.150750 43 H 7.627749 1.079889 9.814907 2.942623 8.521005 44 H 3.135670 8.553269 5.900992 8.606401 1.080418 45 H 9.185491 2.744346 11.344479 2.162237 9.660125 46 H 7.223693 4.025712 8.807942 2.146646 6.914988 47 H 10.900820 5.074523 13.184996 3.404342 11.001721 48 H 9.328955 5.884775 11.093803 3.405026 8.709097 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758968 4.830481 6.833907 6.069222 6.967593 34 H 7.025221 6.364646 8.232662 7.674842 8.519488 35 H 6.212846 4.763085 7.164321 5.943677 7.049496 36 H 7.669942 6.423721 8.739155 7.662460 8.737027 37 H 6.492265 5.654877 7.606777 6.901491 7.786384 38 H 6.949004 5.179100 7.790948 6.255654 7.490798 39 H 8.783239 6.971789 9.664343 8.044712 9.337183 40 H 11.151327 10.208017 12.382155 11.535914 12.559333 41 H 11.193958 9.449617 12.122892 10.524909 11.819769 42 H 9.272516 8.450278 10.385376 9.655865 10.560168 43 H 2.929255 4.299330 4.257652 5.299992 5.282688 44 H 9.813504 8.163251 10.525542 8.999713 10.154575 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282064 3.310855 0.000000 34 H 9.883845 2.593218 1.778188 0.000000 35 H 8.298833 3.058448 4.284852 4.731616 0.000000 36 H 10.024757 2.492396 4.744208 4.530219 1.775857 37 H 9.105261 2.474202 4.898339 4.856635 1.774408 38 H 8.657918 4.034870 2.573319 3.479222 3.482202 39 H 10.487603 4.308079 4.508497 4.616913 3.521167 40 H 13.918803 4.511529 6.141417 4.677858 6.460463 41 H 12.965126 5.798282 6.571213 6.156884 5.546330 42 H 11.840518 4.756651 3.631757 2.540476 6.742611 43 H 6.622563 5.156266 4.672197 5.294768 5.939023 44 H 11.140196 6.907513 4.774928 5.187968 7.120482 45 H 4.583584 6.827931 6.013184 7.077860 6.645003 46 H 4.597191 5.590505 4.285694 5.829755 3.961762 47 H 2.675920 8.947396 7.748281 9.090554 8.164318 48 H 2.675821 8.060439 6.520135 8.177940 6.189057 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154559 4.693014 2.392689 0.000000 40 H 4.968638 6.177921 6.022879 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245745 7.042993 4.521808 5.253122 4.320208 43 H 6.830257 5.623412 6.644903 8.319741 9.356412 44 H 7.183594 8.308029 3.707794 4.555661 6.826785 45 H 7.949658 6.654815 7.500702 9.294887 11.201957 46 H 5.632574 5.100784 4.220675 5.945025 9.441371 47 H 9.706948 8.492603 8.837140 10.725139 13.291806 48 H 7.933052 7.349323 6.311230 8.010019 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040864 0.000000 43 H 10.464139 7.607843 0.000000 44 H 5.538039 4.166697 9.360876 0.000000 45 H 11.637431 9.366105 2.295015 10.335476 0.000000 46 H 8.426567 7.829741 4.766122 7.324140 4.295011 47 H 13.175871 11.238853 4.714299 11.498343 2.454710 48 H 10.460499 10.016866 6.315925 8.906098 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555329699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134184757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3554 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2565 208. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000556 -0.000003521 -0.000002352 2 9 0.000000400 -0.000002295 -0.000000402 3 9 -0.000000356 0.000002054 0.000000501 4 8 -0.000000281 0.000001679 0.000000620 5 7 0.000000310 -0.000000911 0.000003257 6 7 0.000000106 -0.000000364 -0.000001648 7 7 -0.000000101 0.000000541 0.000004265 8 7 0.000000218 -0.000000704 0.000005733 9 7 -0.000000356 0.000001967 -0.000000610 10 6 -0.000000033 0.000000202 0.000000218 11 6 0.000000046 -0.000000398 -0.000001803 12 6 0.000000251 -0.000001308 0.000001550 13 6 -0.000000098 0.000000686 0.000000239 14 6 -0.000000276 0.000001173 -0.000003130 15 6 0.000000126 -0.000001330 -0.000001859 16 6 0.000000095 -0.000000591 0.000000043 17 6 -0.000000434 0.000002446 0.000000591 18 6 0.000000294 -0.000001566 -0.000001826 19 6 0.000000017 -0.000000153 0.000000030 20 6 -0.000000524 0.000002921 0.000000717 21 6 0.000000426 -0.000001710 0.000004292 22 6 0.000000554 -0.000003304 -0.000002272 23 6 -0.000000248 0.000001620 0.000000405 24 6 0.000000069 -0.000000824 -0.000001599 25 6 0.000000077 0.000000595 0.000005725 26 6 0.000000230 -0.000001829 -0.000002120 27 6 -0.000000179 0.000000909 -0.000000791 28 6 0.000000169 -0.000001124 -0.000001818 29 6 -0.000000339 0.000001646 -0.000000605 30 6 -0.000000139 0.000000623 -0.000001073 31 6 -0.000000241 0.000001363 -0.000000834 32 1 0.000000201 -0.000001417 -0.000002197 33 1 0.000000305 -0.000001528 0.000001650 34 1 0.000000485 -0.000002615 0.000001115 35 1 -0.000000449 0.000002212 -0.000002775 36 1 -0.000000387 0.000001776 -0.000003096 37 1 -0.000000223 0.000000713 -0.000004517 38 1 -0.000000290 0.000001849 0.000001948 39 1 -0.000000588 0.000003450 0.000000822 40 1 0.000000209 -0.000001178 -0.000000169 41 1 -0.000000736 0.000004299 0.000000992 42 1 0.000000581 -0.000002911 0.000003869 43 1 0.000000734 -0.000004448 -0.000002376 44 1 -0.000000158 0.000001668 0.000006702 45 1 0.000000505 -0.000003149 -0.000002689 46 1 -0.000000298 0.000001686 -0.000000480 47 1 0.000000290 -0.000001885 -0.000002225 48 1 -0.000000520 0.000002982 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000028 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= 2.18D-11 DEPred=-2.89D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00313 0.00368 0.00487 0.00613 Eigenvalues --- 0.00865 0.00939 0.01133 0.01442 0.01503 Eigenvalues --- 0.01710 0.01860 0.01933 0.02093 0.02103 Eigenvalues --- 0.02141 0.02158 0.02168 0.02197 0.02205 Eigenvalues --- 0.02214 0.02215 0.02220 0.02246 0.02254 Eigenvalues --- 0.02267 0.02278 0.02288 0.02329 0.02473 Eigenvalues --- 0.02511 0.02599 0.02753 0.03083 0.03903 Eigenvalues --- 0.04940 0.05141 0.05252 0.05538 0.05610 Eigenvalues --- 0.05690 0.06065 0.06408 0.06534 0.06970 Eigenvalues --- 0.07721 0.08399 0.08488 0.09336 0.12286 Eigenvalues --- 0.14573 0.15089 0.15506 0.15955 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16006 Eigenvalues --- 0.16027 0.16078 0.16145 0.16405 0.17071 Eigenvalues --- 0.17475 0.19484 0.20373 0.21955 0.22231 Eigenvalues --- 0.22816 0.22920 0.23270 0.23836 0.24091 Eigenvalues --- 0.24193 0.24768 0.24829 0.25016 0.25081 Eigenvalues --- 0.25315 0.25864 0.25999 0.26510 0.27195 Eigenvalues --- 0.28387 0.28881 0.29635 0.30781 0.31954 Eigenvalues --- 0.32478 0.32908 0.33239 0.34514 0.34516 Eigenvalues --- 0.34579 0.34663 0.34835 0.34916 0.35128 Eigenvalues --- 0.35473 0.35488 0.35555 0.35579 0.35657 Eigenvalues --- 0.35738 0.35784 0.35999 0.36065 0.36221 Eigenvalues --- 0.36310 0.40153 0.41695 0.42038 0.42606 Eigenvalues --- 0.43231 0.43638 0.44114 0.45888 0.46260 Eigenvalues --- 0.46542 0.46889 0.47560 0.47741 0.47881 Eigenvalues --- 0.48326 0.48983 0.50125 0.50181 0.52120 Eigenvalues --- 0.52493 0.53572 0.54983 0.56384 0.61160 Eigenvalues --- 0.64648 0.65408 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.93937414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74880 0.25120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 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0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 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=-2.976027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700286 2.596326 2 9 0 -3.549659 -1.001989 1.765919 3 9 0 -6.991692 -0.957351 -1.399723 4 8 0 -0.814812 0.237178 -1.265041 5 7 0 -2.120105 2.019276 0.700919 6 7 0 1.556022 -1.052321 0.249754 7 7 0 -1.849525 2.725932 -0.421284 8 7 0 -3.659716 3.572203 0.623190 9 7 0 8.633983 0.988777 -1.670957 10 6 0 -1.514323 -0.222080 -0.134163 11 6 0 -0.878580 -1.580391 0.289267 12 6 0 -1.368056 0.817731 1.004613 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819059 -2.561678 -0.885890 15 6 0 0.489750 -1.407746 0.898003 16 6 0 -3.943012 -0.807266 0.486960 17 6 0 -3.470918 -0.246534 -1.766913 18 6 0 2.659371 -0.983860 1.074636 19 6 0 -5.286036 -0.989776 0.207525 20 6 0 -4.810012 -0.418967 -2.100417 21 6 0 -3.204853 2.529823 1.300447 22 6 0 2.418028 -1.299664 2.383133 23 6 0 -5.695234 -0.787691 -1.101139 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799907 3.644693 -0.422053 26 6 0 5.152634 -0.726714 1.207159 27 6 0 3.991148 -0.017100 -0.786150 28 6 0 6.358191 -0.324418 0.655388 29 6 0 5.191280 0.386698 -1.349543 30 6 0 6.380411 0.235375 -0.627550 31 6 0 7.626699 0.651745 -1.204676 32 1 0 -1.529844 -1.997155 1.062297 33 1 0 -0.314032 1.082035 1.108786 34 1 0 -1.736529 0.429517 1.952988 35 1 0 -0.160766 -2.178929 -1.666565 36 1 0 -1.815335 -2.714740 -1.307430 37 1 0 -0.436301 -3.526752 -0.545861 38 1 0 -1.013352 1.183844 -1.365595 39 1 0 -2.758267 0.035201 -2.532149 40 1 0 -5.982869 -1.277162 0.984386 41 1 0 -5.163854 -0.271735 -3.113462 42 1 0 -3.614374 2.120761 2.212620 43 1 0 3.102979 -1.306435 3.217973 44 1 0 -2.867333 4.390605 -1.200752 45 1 0 5.153025 -1.174134 2.194786 46 1 0 3.064968 0.097331 -1.336575 47 1 0 7.281094 -0.447533 1.210421 48 1 0 5.211029 0.819466 -2.343282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073826 3.507975 6.083203 2.957138 0.000000 6 N 2.560102 5.326282 8.705930 3.094878 4.811670 7 N 5.960371 4.644536 6.400453 2.824262 1.353484 8 N 7.159504 4.716055 5.975876 4.772975 2.188156 9 N 9.347889 12.814695 15.748736 9.487328 11.060657 10 C 3.850947 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663072 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920812 4.113502 6.398382 2.824423 5.019544 15 C 1.744963 4.151475 7.839284 3.014369 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370179 17 C 6.251620 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247420 9.963242 4.362909 5.657021 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943238 3.579001 5.813041 4.189302 1.340436 22 C 1.715500 6.006901 10.147414 5.110999 5.868548 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622518 11.116114 5.149082 6.608064 25 C 7.097767 5.190473 6.301247 4.032666 2.089301 26 C 4.705410 8.724558 12.423111 6.530794 7.790345 27 C 4.969009 8.021648 11.040078 4.836450 6.611023 28 C 6.079410 9.992892 13.521963 7.446839 8.796391 29 C 6.287238 9.382888 12.256990 6.008547 7.766986 30 C 6.759309 10.289124 13.447379 7.223409 8.786690 31 C 8.190312 11.682049 14.707978 8.451901 10.025051 32 H 2.775150 2.359045 6.080668 3.304544 4.075625 33 H 3.333987 3.904390 7.419087 2.568972 2.075253 34 H 3.346760 2.317681 6.385986 3.352949 2.059646 35 H 4.388152 4.965051 6.944423 2.535068 5.202780 36 H 4.787437 3.922610 5.467322 3.117156 5.151433 37 H 3.827426 4.627284 7.092536 3.850670 5.928582 38 H 5.212747 4.584441 6.350310 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328814 3.846626 40 H 6.949302 2.570413 2.608444 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823629 3.155201 5.824952 4.845571 2.127998 43 H 2.452358 6.816065 11.106186 6.150548 6.684050 44 H 8.043677 6.192477 6.756519 4.633350 3.130160 45 H 4.439003 8.714945 12.667345 7.041114 8.082569 46 H 4.898493 7.388320 10.112010 3.882958 5.893236 47 H 6.779919 10.859153 14.518443 8.493552 9.732794 48 H 7.108314 9.846466 12.367449 6.149180 8.028215 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980659 2.254748 0.000000 9 N 7.612669 10.699688 12.769974 0.000000 10 C 3.203703 2.980868 4.424124 10.335184 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552062 2.430273 3.603374 10.355130 1.549004 13 C 4.652374 3.361870 4.203450 11.780952 1.536038 14 C 3.034610 5.407083 6.926121 10.128280 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509601 4.206078 4.390736 12.886550 2.574251 17 C 5.475981 3.643513 4.508989 12.168148 2.548477 18 C 1.379310 6.027478 7.803357 6.864806 4.411488 19 C 6.842474 5.100146 4.861002 14.184861 3.864185 20 C 6.815485 4.634044 4.966956 13.524318 3.842718 21 C 6.049929 2.199939 1.323682 12.302931 3.533973 22 C 2.314203 6.502476 7.985703 7.765996 4.791801 23 C 7.380763 5.253306 5.111293 14.450155 4.328392 24 C 2.458302 6.739511 8.670762 5.389313 5.516483 25 C 6.441071 1.321873 1.355381 11.804554 4.085039 26 C 3.736076 7.975138 9.822384 4.831795 6.819247 27 C 2.841587 6.463035 8.567675 4.832245 5.547731 28 C 4.873932 8.822158 10.749100 3.509358 7.912670 29 C 4.224172 7.477073 9.611413 3.509702 6.841993 30 C 5.069768 8.601004 10.653775 2.595168 7.923353 31 C 6.470883 9.732152 11.800565 1.160012 9.244883 32 H 3.327988 4.960923 5.978872 10.940285 2.140712 33 H 2.964880 2.720524 4.198850 9.370306 2.164795 34 H 3.992210 3.305066 3.917076 10.999694 2.197761 35 H 2.808717 5.334819 7.110636 9.347834 2.830129 36 H 4.068723 5.512471 6.830424 11.092179 2.771375 37 H 3.274930 6.411614 7.883670 10.194405 3.500355 38 H 3.769810 1.992221 4.082005 9.654137 1.934946 39 H 5.247359 3.538587 4.824848 11.464480 2.713655 40 H 7.577936 5.923277 5.389234 15.027897 4.725701 41 H 7.554950 5.217145 5.567841 13.930183 4.711450 42 H 6.376071 3.227751 2.152911 12.899062 3.925112 43 H 3.356780 7.350611 8.733158 7.730565 5.807936 44 H 7.162086 2.101104 2.150446 12.003074 4.923932 45 H 4.091016 8.431492 10.132227 5.633758 7.126285 46 H 2.472864 5.647968 7.819001 5.649815 4.745284 47 H 5.836531 9.803140 11.670665 3.492225 8.900455 48 H 4.856593 7.561753 9.750263 3.492463 7.155095 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412574 5.890419 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860074 5.831909 20 C 4.745066 4.797676 2.438531 4.689776 6.168930 21 C 4.829895 2.528359 3.456517 6.032865 5.414471 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193308 6.529554 24 C 4.941178 5.524736 7.021463 5.352907 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160100 6.704159 8.326895 6.588556 4.722486 27 C 5.226342 5.711816 7.009541 5.442694 4.126749 28 C 7.354072 7.818015 9.424770 7.674229 5.972526 29 C 6.587741 6.982316 8.278097 6.710594 5.511432 30 C 7.538601 7.939889 9.404349 7.728041 6.302940 31 C 8.919309 9.263592 10.706118 9.042043 7.720027 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073247 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781111 3.754934 39 H 3.755495 3.879913 2.130493 3.635172 4.939398 40 H 5.160320 5.068085 3.424301 5.640288 6.474513 41 H 5.626252 5.705572 3.422498 5.392880 7.024643 42 H 4.988224 2.864107 3.753014 6.272143 5.569777 43 H 4.950271 5.422288 7.181831 5.813752 3.495924 44 H 6.467463 4.458351 4.880811 7.254571 7.021086 45 H 6.338478 6.921599 8.607568 6.861605 4.845859 46 H 4.583632 5.064764 6.148610 4.728542 3.726975 47 H 8.289280 8.743629 10.415968 8.629983 6.866001 48 H 7.054996 7.381921 8.513971 7.065273 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145798 6.840035 4.232419 4.778888 22 C 6.655882 7.280910 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770103 1.475710 9.254448 9.142932 25 C 4.685396 4.171397 7.312134 5.296745 4.834332 26 C 9.124471 9.134623 2.509990 10.489724 10.501862 27 C 8.074408 7.529739 2.484105 9.380812 8.907818 28 C 10.313889 10.123488 3.780463 11.671817 11.503572 29 C 9.393274 8.695336 3.763726 10.681446 10.061747 30 C 10.435627 9.928699 4.269673 11.760286 11.305887 31 C 11.783403 11.148100 5.704807 13.093038 12.514814 32 H 2.751405 3.851866 4.310040 3.981762 4.822130 33 H 4.138312 4.472211 3.620803 5.461272 5.724144 34 H 2.923601 4.159665 4.700327 4.202384 5.157162 35 H 4.563389 3.834231 4.110420 5.585220 4.990109 36 H 3.374211 3.007345 5.356602 4.161292 3.855840 37 H 4.556243 4.632462 4.321516 5.524832 5.586083 38 H 3.997423 2.871701 4.913508 5.045310 4.186119 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414564 4.632639 7.091795 4.060824 5.146071 43 H 7.573216 8.317969 2.212405 8.918444 9.575401 44 H 5.569858 4.710404 8.037831 6.064805 5.264539 45 H 9.262243 9.535612 2.740301 10.628132 10.875714 46 H 7.297627 6.559058 2.673466 8.561852 7.928766 47 H 11.253149 11.158435 4.654718 12.618739 12.536240 48 H 9.718693 8.766114 4.630886 10.953006 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844304 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337612 8.016570 0.000000 26 C 8.970024 3.031379 11.090907 1.400558 9.219894 27 C 7.913478 3.763513 9.722090 1.400302 7.723971 28 C 10.000731 4.411473 12.189548 2.421720 10.039198 29 C 9.061484 4.946475 10.952493 2.422072 8.679507 30 C 10.042856 5.207786 12.128156 2.794146 9.795097 31 C 11.274988 6.618959 13.399874 4.229302 10.875862 32 H 4.832794 4.220995 4.847034 5.694017 5.970494 33 H 3.238776 3.841953 6.110399 4.619020 3.884618 34 H 2.644441 4.520557 5.145934 5.959122 4.136297 35 H 6.343656 4.880916 5.734596 4.919095 6.513713 36 H 6.019736 5.791723 4.337015 6.413597 6.495819 37 H 6.910560 4.656836 5.955432 5.393359 7.551927 38 H 3.704338 5.656425 5.086935 5.589526 3.183996 39 H 4.594711 7.261948 3.369083 7.390195 4.181229 40 H 4.723389 8.516576 2.161418 9.974074 6.027767 41 H 5.582920 9.420941 2.144300 9.812208 5.307573 42 H 1.080323 6.936732 4.875455 8.215133 3.150750 43 H 7.627747 1.079889 9.814906 2.942623 8.521005 44 H 3.135670 8.553270 5.900991 8.606398 1.080418 45 H 9.185492 2.744346 11.344478 2.162237 9.660128 46 H 7.223680 4.025711 8.807942 2.146646 6.914976 47 H 10.900818 5.074523 13.184996 3.404342 11.001721 48 H 9.328942 5.884774 11.093802 3.405026 8.709083 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528163 8.391180 33 H 5.758966 4.830472 6.833904 6.069212 6.967587 34 H 7.025219 6.364639 8.232659 7.674834 8.519483 35 H 6.212845 4.763090 7.164321 5.943681 7.049498 36 H 7.669941 6.423725 8.739155 7.662464 8.737029 37 H 6.492264 5.654883 7.606778 6.901497 7.786388 38 H 6.949006 5.179097 7.790948 6.255650 7.490797 39 H 8.783239 6.971790 9.664343 8.044713 9.337184 40 H 11.151325 10.208015 12.382154 11.535912 12.559331 41 H 11.193958 9.449618 12.122893 10.524911 11.819770 42 H 9.272513 8.450268 10.385371 9.655854 10.560160 43 H 2.929256 4.299329 4.257652 5.299991 5.282688 44 H 9.813504 8.163242 10.525540 8.999703 10.154569 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282057 3.310856 0.000000 34 H 9.883839 2.593219 1.778188 0.000000 35 H 8.298836 3.058448 4.284851 4.731615 0.000000 36 H 10.024759 2.492396 4.744208 4.530219 1.775857 37 H 9.105265 2.474202 4.898339 4.856636 1.774408 38 H 8.657916 4.034870 2.573319 3.479222 3.482201 39 H 10.487604 4.308077 4.508498 4.616913 3.521167 40 H 13.918801 4.511529 6.141417 4.677857 6.460465 41 H 12.965128 5.798281 6.571213 6.156884 5.546331 42 H 11.840509 4.756652 3.631757 2.540476 6.742612 43 H 6.622563 5.156266 4.672197 5.294767 5.939023 44 H 11.140189 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827930 6.013186 7.077861 6.645000 46 H 4.597191 5.590505 4.285682 5.829746 3.961769 47 H 2.675920 8.947396 7.748280 9.090552 8.164317 48 H 2.675821 8.060440 6.520124 8.177931 6.189063 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154558 4.693013 2.392688 0.000000 40 H 4.968641 6.177923 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245747 7.042994 4.521808 5.253124 4.320209 43 H 6.830257 5.623412 6.644905 8.319741 9.356410 44 H 7.183593 8.308029 3.707794 4.555662 6.826783 45 H 7.949655 6.654812 7.500705 9.294888 11.201956 46 H 5.632580 5.100793 4.220669 5.945025 9.441369 47 H 9.706947 8.492603 8.837142 10.725140 13.291805 48 H 7.933057 7.349331 6.311225 8.010020 11.864762 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464139 7.607841 0.000000 44 H 5.538039 4.166697 9.360877 0.000000 45 H 11.637431 9.366106 2.295017 10.335480 0.000000 46 H 8.426568 7.829729 4.766121 7.324127 4.295011 47 H 13.175871 11.238850 4.714300 11.498343 2.454710 48 H 10.460501 10.016853 6.315924 8.906084 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556656017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135511059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3179 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3051 365. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000564 -0.000003555 -0.000002352 2 9 0.000000391 -0.000002313 -0.000000417 3 9 -0.000000352 0.000002042 0.000000493 4 8 -0.000000284 0.000001692 0.000000614 5 7 0.000000320 -0.000000892 0.000003184 6 7 0.000000142 -0.000000443 -0.000001670 7 7 -0.000000030 0.000000643 0.000004361 8 7 0.000000197 -0.000000686 0.000005741 9 7 -0.000000356 0.000001934 -0.000000623 10 6 -0.000000024 0.000000209 0.000000215 11 6 0.000000058 -0.000000417 -0.000001801 12 6 0.000000244 -0.000001292 0.000001550 13 6 -0.000000092 0.000000684 0.000000245 14 6 -0.000000280 0.000001166 -0.000003128 15 6 0.000000075 -0.000001237 -0.000001834 16 6 0.000000105 -0.000000593 0.000000074 17 6 -0.000000466 0.000002464 0.000000561 18 6 0.000000331 -0.000001521 -0.000001800 19 6 0.000000002 -0.000000176 0.000000009 20 6 -0.000000518 0.000002931 0.000000724 21 6 0.000000389 -0.000001766 0.000004306 22 6 0.000000545 -0.000003275 -0.000002294 23 6 -0.000000241 0.000001618 0.000000415 24 6 0.000000048 -0.000000820 -0.000001599 25 6 0.000000091 0.000000512 0.000005670 26 6 0.000000195 -0.000001761 -0.000002107 27 6 -0.000000177 0.000000839 -0.000000782 28 6 0.000000164 -0.000001099 -0.000001758 29 6 -0.000000365 0.000001594 -0.000000648 30 6 -0.000000141 0.000000607 -0.000001079 31 6 -0.000000206 0.000001397 -0.000000839 32 1 0.000000197 -0.000001416 -0.000002196 33 1 0.000000298 -0.000001521 0.000001648 34 1 0.000000484 -0.000002625 0.000001115 35 1 -0.000000447 0.000002218 -0.000002777 36 1 -0.000000390 0.000001776 -0.000003099 37 1 -0.000000224 0.000000713 -0.000004515 38 1 -0.000000280 0.000001850 0.000001960 39 1 -0.000000587 0.000003465 0.000000830 40 1 0.000000213 -0.000001194 -0.000000170 41 1 -0.000000736 0.000004307 0.000000996 42 1 0.000000562 -0.000002926 0.000003868 43 1 0.000000731 -0.000004454 -0.000002376 44 1 -0.000000154 0.000001679 0.000006710 45 1 0.000000505 -0.000003102 -0.000002672 46 1 -0.000000284 0.000001654 -0.000000497 47 1 0.000000291 -0.000001845 -0.000002211 48 1 -0.000000508 0.000002934 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000001846 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 0.000000056 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= 2.46D-11 DEPred=-2.98D-12 R=-8.25D+00 Trust test=-8.25D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00314 0.00327 0.00556 0.00621 Eigenvalues --- 0.00889 0.00924 0.01246 0.01475 0.01504 Eigenvalues --- 0.01692 0.01848 0.01936 0.02096 0.02106 Eigenvalues --- 0.02149 0.02163 0.02176 0.02197 0.02205 Eigenvalues --- 0.02209 0.02215 0.02219 0.02247 0.02257 Eigenvalues --- 0.02273 0.02285 0.02292 0.02329 0.02481 Eigenvalues --- 0.02514 0.02590 0.02749 0.03044 0.03907 Eigenvalues --- 0.04945 0.05177 0.05267 0.05590 0.05610 Eigenvalues --- 0.05686 0.06033 0.06375 0.06530 0.07051 Eigenvalues --- 0.07722 0.08324 0.08494 0.09326 0.12307 Eigenvalues --- 0.14512 0.15263 0.15503 0.15914 0.15979 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16027 0.16071 0.16135 0.16440 0.17067 Eigenvalues --- 0.17487 0.19604 0.20274 0.21967 0.22183 Eigenvalues --- 0.22795 0.22883 0.23244 0.23855 0.24027 Eigenvalues --- 0.24155 0.24726 0.24867 0.25002 0.25186 Eigenvalues --- 0.25310 0.25856 0.25968 0.26520 0.27270 Eigenvalues --- 0.28398 0.28972 0.29639 0.30505 0.31912 Eigenvalues --- 0.32508 0.32758 0.33408 0.34510 0.34515 Eigenvalues --- 0.34569 0.34655 0.34818 0.34878 0.35121 Eigenvalues --- 0.35450 0.35488 0.35541 0.35583 0.35655 Eigenvalues --- 0.35734 0.35782 0.36005 0.36061 0.36174 Eigenvalues --- 0.36358 0.40223 0.41581 0.42074 0.42615 Eigenvalues --- 0.43296 0.43645 0.44135 0.45964 0.46170 Eigenvalues --- 0.46531 0.46865 0.47534 0.47729 0.47863 Eigenvalues --- 0.48350 0.49065 0.49893 0.50170 0.51957 Eigenvalues --- 0.52496 0.53576 0.54962 0.56383 0.61207 Eigenvalues --- 0.64620 0.65842 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.68068775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32372 0.67628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 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0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.910635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700279 2.596328 2 9 0 -3.549661 -1.001997 1.765917 3 9 0 -6.991690 -0.957355 -1.399730 4 8 0 -0.814811 0.237183 -1.265036 5 7 0 -2.120110 2.019277 0.700924 6 7 0 1.556023 -1.052318 0.249755 7 7 0 -1.849527 2.725936 -0.421277 8 7 0 -3.659725 3.572199 0.623189 9 7 0 8.633986 0.988764 -1.670965 10 6 0 -1.514324 -0.222077 -0.134160 11 6 0 -0.878579 -1.580388 0.289269 12 6 0 -1.368061 0.817733 1.004617 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819057 -2.561674 -0.885888 15 6 0 0.489751 -1.407742 0.898005 16 6 0 -3.943013 -0.807271 0.486958 17 6 0 -3.470916 -0.246529 -1.766913 18 6 0 2.659373 -0.983857 1.074637 19 6 0 -5.286035 -0.989782 0.207520 20 6 0 -4.810010 -0.418964 -2.100419 21 6 0 -3.204863 2.529819 1.300447 22 6 0 2.418030 -1.299658 2.383134 23 6 0 -5.695232 -0.787693 -1.101143 24 6 0 3.954496 -0.573914 0.498163 25 6 0 -2.799911 3.644694 -0.422049 26 6 0 5.152636 -0.726711 1.207159 27 6 0 3.991150 -0.017105 -0.786153 28 6 0 6.358193 -0.324419 0.655387 29 6 0 5.191283 0.386690 -1.349547 30 6 0 6.380413 0.235369 -0.627554 31 6 0 7.626702 0.651735 -1.204682 32 1 0 -1.529842 -1.997153 1.062299 33 1 0 -0.314037 1.082037 1.108793 34 1 0 -1.736535 0.429517 1.952991 35 1 0 -0.160765 -2.178924 -1.666564 36 1 0 -1.815333 -2.714737 -1.307428 37 1 0 -0.436298 -3.526748 -0.545860 38 1 0 -1.013351 1.183850 -1.365588 39 1 0 -2.758265 0.035209 -2.532147 40 1 0 -5.982869 -1.277173 0.984379 41 1 0 -5.163850 -0.271729 -3.113464 42 1 0 -3.614387 2.120755 2.212617 43 1 0 3.102981 -1.306429 3.217974 44 1 0 -2.867335 4.390607 -1.200747 45 1 0 5.153026 -1.174128 2.194788 46 1 0 3.064970 0.097325 -1.336578 47 1 0 7.281096 -0.447532 1.210420 48 1 0 5.211032 0.819454 -2.343289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073824 3.507979 6.083204 2.957137 0.000000 6 N 2.560102 5.326283 8.705930 3.094877 4.811674 7 N 5.960368 4.644541 6.400457 2.824262 1.353484 8 N 7.159504 4.716059 5.975873 4.772972 2.188156 9 N 9.347889 12.814700 15.748736 9.487329 11.060669 10 C 3.850946 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106397 6.372677 2.392383 3.829940 12 C 3.663071 2.941151 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113497 6.398380 2.824425 5.019544 15 C 1.744963 4.151475 7.839285 3.014367 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370182 17 C 6.251621 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247423 9.963242 4.362908 5.657025 19 C 6.542922 2.333184 2.343834 4.864742 4.395562 20 C 7.400461 4.108158 2.353839 4.134006 4.585640 21 C 5.943239 3.579005 5.813037 4.189300 1.340436 22 C 1.715500 6.006903 10.147416 5.110997 5.868550 23 C 7.498079 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622521 11.116114 5.149081 6.608070 25 C 7.097765 5.190478 6.301248 4.032664 2.089301 26 C 4.705410 8.724561 12.423112 6.530794 7.790351 27 C 4.969009 8.021652 11.040078 4.836451 6.611032 28 C 6.079410 9.992896 13.521963 7.446839 8.796398 29 C 6.287238 9.382892 12.256989 6.008549 7.766997 30 C 6.759309 10.289128 13.447378 7.223410 8.786699 31 C 8.190313 11.682054 14.707977 8.451902 10.025061 32 H 2.775150 2.359042 6.080669 3.304545 4.075624 33 H 3.333983 3.904391 7.419087 2.568973 2.075253 34 H 3.346761 2.317683 6.385985 3.352949 2.059646 35 H 4.388152 4.965047 6.944419 2.535069 5.202780 36 H 4.787438 3.922604 5.467319 3.117159 5.151432 37 H 3.827427 4.627279 7.092534 3.850671 5.928582 38 H 5.212743 4.584443 6.350311 0.972474 2.488639 39 H 6.458871 4.491710 4.493266 2.328814 3.846623 40 H 6.949304 2.570413 2.608444 5.836263 5.086043 41 H 8.353303 5.191075 2.597685 4.752875 5.390975 42 H 5.823632 3.155203 5.824944 4.845569 2.127998 43 H 2.452358 6.816068 11.106188 6.150546 6.684051 44 H 8.043673 6.192483 6.756522 4.633348 3.130160 45 H 4.439003 8.714948 12.667346 7.041112 8.082572 46 H 4.898493 7.388324 10.112010 3.882960 5.893248 47 H 6.779919 10.859157 14.518443 8.493552 9.732800 48 H 7.108314 9.846471 12.367448 6.149183 8.028228 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980662 2.254749 0.000000 9 N 7.612669 10.699697 12.769988 0.000000 10 C 3.203705 2.980869 4.424123 10.335187 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552066 2.430273 3.603374 10.355140 1.549004 13 C 4.652374 3.361873 4.203447 11.780954 1.536038 14 C 3.034609 5.407084 6.926118 10.128276 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547054 16 C 5.509602 4.206082 4.390737 12.886553 2.574251 17 C 5.475981 3.643514 4.508983 12.168147 2.548477 18 C 1.379310 6.027478 7.803361 6.864806 4.411490 19 C 6.842475 5.100151 4.861002 14.184863 3.864185 20 C 6.815485 4.634045 4.966949 13.524317 3.842719 21 C 6.049934 2.199939 1.323682 12.302946 3.533972 22 C 2.314203 6.502474 7.985706 7.765997 4.791801 23 C 7.380763 5.253310 5.111289 14.450155 4.328392 24 C 2.458302 6.739514 8.670770 5.389313 5.516485 25 C 6.441072 1.321873 1.355381 11.804565 4.085038 26 C 3.736076 7.975140 9.822391 4.831795 6.819248 27 C 2.841587 6.463042 8.567686 4.832244 5.547734 28 C 4.873931 8.822162 10.749110 3.509358 7.912672 29 C 4.224171 7.477082 9.611425 3.509702 6.841997 30 C 5.069768 8.601011 10.653787 2.595168 7.923356 31 C 6.470883 9.732160 11.800579 1.160012 9.244886 32 H 3.327988 4.960924 5.978871 10.940284 2.140712 33 H 2.964886 2.720523 4.198850 9.370318 2.164795 34 H 3.992216 3.305066 3.917076 10.999705 2.197761 35 H 2.808716 5.334820 7.110634 9.347829 2.830129 36 H 4.068723 5.512473 6.830420 11.092175 2.771375 37 H 3.274928 6.411614 7.883668 10.194398 3.500355 38 H 3.769810 1.992221 4.082003 9.654140 1.934947 39 H 5.247359 3.538586 4.824840 11.464479 2.713655 40 H 7.577937 5.923282 5.389236 15.027899 4.725701 41 H 7.554950 5.217146 5.567833 13.930180 4.711450 42 H 6.376077 3.227751 2.152911 12.899079 3.925110 43 H 3.356780 7.350609 8.733162 7.730566 5.807936 44 H 7.162087 2.101104 2.150446 12.003084 4.923932 45 H 4.091016 8.431491 10.132232 5.633758 7.126286 46 H 2.472863 5.647977 7.819013 5.649815 4.745288 47 H 5.836531 9.803142 11.670674 3.492225 8.900456 48 H 4.856593 7.561764 9.750278 3.492463 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836891 4.492095 17 C 3.567531 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412578 5.890420 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860070 5.831910 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456513 6.032863 5.414473 22 C 3.915445 4.551717 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524743 7.021464 5.352905 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160100 6.704164 8.326896 6.588555 4.722486 27 C 5.226341 5.711826 7.009543 5.442690 4.126749 28 C 7.354072 7.818022 9.424771 7.674227 5.972526 29 C 6.587741 6.982326 8.278098 6.710590 5.511432 30 C 7.538601 7.939898 9.404351 7.728038 6.302940 31 C 8.919309 9.263602 10.706119 9.042040 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073250 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781112 3.754932 39 H 3.755497 3.879911 2.130493 3.635175 4.939399 40 H 5.160319 5.068086 3.424301 5.640283 6.474513 41 H 5.626254 5.705571 3.422498 5.392881 7.024644 42 H 4.988223 2.864107 3.753010 6.272140 5.569779 43 H 4.950271 5.422289 7.181832 5.813751 3.495924 44 H 6.467463 4.458350 4.880812 7.254570 7.021085 45 H 6.338478 6.921603 8.607569 6.861605 4.845859 46 H 4.583631 5.064775 6.148611 4.728538 3.726975 47 H 8.289280 8.743635 10.415969 8.629981 6.866001 48 H 7.054995 7.381933 8.513973 7.065268 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145792 6.840041 4.232418 4.778882 22 C 6.655884 7.280911 1.367531 8.011363 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770103 1.475710 9.254450 9.142932 25 C 4.685399 4.171394 7.312136 5.296748 4.834330 26 C 9.124473 9.134623 2.509990 10.489725 10.501861 27 C 8.074411 7.529739 2.484105 9.380813 8.907817 28 C 10.313891 10.123488 3.780463 11.671819 11.503572 29 C 9.393276 8.695335 3.763726 10.681448 10.061746 30 C 10.435629 9.928699 4.269673 11.760288 11.305886 31 C 11.783405 11.148100 5.704806 13.093039 12.514813 32 H 2.751405 3.851868 4.310040 3.981762 4.822133 33 H 4.138312 4.472210 3.620808 5.461272 5.724144 34 H 2.923601 4.159664 4.700334 4.202384 5.157160 35 H 4.563385 3.834230 4.110419 5.585216 4.990107 36 H 3.374206 3.007347 5.356601 4.161287 3.855840 37 H 4.556240 4.632463 4.321514 5.524829 5.586084 38 H 3.997425 2.871702 4.913507 5.045312 4.186121 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414561 4.632631 7.091803 4.060820 5.146063 43 H 7.573218 8.317969 2.212405 8.918447 9.575402 44 H 5.569862 4.710402 8.037831 6.064809 5.264539 45 H 9.262245 9.535612 2.740301 10.628133 10.875714 46 H 7.297630 6.559058 2.673466 8.561853 7.928765 47 H 11.253151 11.158435 4.654718 12.618741 12.536240 48 H 9.718696 8.766114 4.630886 10.953007 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844312 2.537824 9.783698 0.000000 25 C 2.091393 7.716384 5.337613 8.016574 0.000000 26 C 8.970032 3.031379 11.090907 1.400558 9.219897 27 C 7.913490 3.763513 9.722090 1.400302 7.723979 28 C 10.000741 4.411473 12.189548 2.421720 10.039203 29 C 9.061497 4.946475 10.952492 2.422072 8.679517 30 C 10.042869 5.207786 12.128156 2.794146 9.795105 31 C 11.275002 6.618960 13.399874 4.229302 10.875872 32 H 4.832792 4.220995 4.847035 5.694016 5.970494 33 H 3.238777 3.841953 6.110399 4.619028 3.884618 34 H 2.644442 4.520562 5.145933 5.959130 4.136297 35 H 6.343654 4.880916 5.734592 4.919093 6.513712 36 H 6.019732 5.791723 4.337012 6.413596 6.495819 37 H 6.910558 4.656836 5.955431 5.393355 7.551926 38 H 3.704336 5.656421 5.086937 5.589526 3.183994 39 H 4.594704 7.261948 3.369083 7.390194 4.181224 40 H 4.723389 8.516579 2.161418 9.974076 6.027772 41 H 5.582913 9.420941 2.144300 9.812207 5.307570 42 H 1.080323 6.936739 4.875448 8.215143 3.150750 43 H 7.627752 1.079889 9.814908 2.942623 8.521005 44 H 3.135670 8.553268 5.900993 8.606401 1.080418 45 H 9.185498 2.744346 11.344479 2.162237 9.660129 46 H 7.223692 4.025711 8.807942 2.146646 6.914985 47 H 10.900828 5.074523 13.184996 3.404342 11.001726 48 H 9.328957 5.884774 11.093802 3.405026 8.709096 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073705 7.528162 8.391180 33 H 5.758972 4.830484 6.833912 6.069225 6.967598 34 H 7.025226 6.364649 8.232668 7.674846 8.519493 35 H 6.212844 4.763086 7.164319 5.943677 7.049494 36 H 7.669940 6.423721 8.739153 7.662460 8.737026 37 H 6.492261 5.654877 7.606774 6.901490 7.786382 38 H 6.949005 5.179099 7.790949 6.255653 7.490799 39 H 8.783239 6.971788 9.664342 8.044712 9.337183 40 H 11.151327 10.208017 12.382156 11.535914 12.559334 41 H 11.193957 9.449616 12.122892 10.524908 11.819768 42 H 9.272524 8.450282 10.385384 9.655869 10.560175 43 H 2.929255 4.299329 4.257653 5.299991 5.282688 44 H 9.813505 8.163249 10.525544 8.999712 10.154576 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282069 3.310854 0.000000 34 H 9.883850 2.593218 1.778188 0.000000 35 H 8.298832 3.058448 4.284853 4.731616 0.000000 36 H 10.024756 2.492396 4.744209 4.530218 1.775857 37 H 9.105259 2.474202 4.898340 4.856636 1.774408 38 H 8.657919 4.034870 2.573319 3.479222 3.482202 39 H 10.487603 4.308080 4.508497 4.616912 3.521168 40 H 13.918804 4.511528 6.141417 4.677857 6.460460 41 H 12.965125 5.798284 6.571212 6.156883 5.546330 42 H 11.840525 4.756650 3.631758 2.540476 6.742609 43 H 6.622563 5.156266 4.672197 5.294771 5.939023 44 H 11.140197 6.907513 4.774928 5.187968 7.120481 45 H 4.583584 6.827930 6.013189 7.077866 6.645000 46 H 4.597191 5.590505 4.285696 5.829757 3.961764 47 H 2.675920 8.947396 7.748287 9.090560 8.164315 48 H 2.675821 8.060439 6.520138 8.177943 6.189057 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154563 4.693017 2.392688 0.000000 40 H 4.968634 6.177918 6.022880 4.948371 0.000000 41 H 4.521352 6.287885 4.732908 2.493789 4.298143 42 H 6.245742 7.042992 4.521806 5.253116 4.320206 43 H 6.830256 5.623411 6.644902 8.319741 9.356413 44 H 7.183593 8.308028 3.707792 4.555657 6.826790 45 H 7.949655 6.654811 7.500703 9.294887 11.201958 46 H 5.632576 5.100786 4.220673 5.945024 9.441371 47 H 9.706945 8.492599 8.837141 10.725139 13.291808 48 H 7.933052 7.349323 6.311230 8.010018 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040857 0.000000 43 H 10.464139 7.607849 0.000000 44 H 5.538036 4.166698 9.360875 0.000000 45 H 11.637431 9.366115 2.295016 10.335479 0.000000 46 H 8.426566 7.829742 4.766121 7.324136 4.295011 47 H 13.175870 11.238863 4.714300 11.498346 2.454710 48 H 10.460498 10.016869 6.315924 8.906096 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555005215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133860246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2415 768. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000575 -0.000003575 -0.000002351 2 9 0.000000409 -0.000002252 -0.000000397 3 9 -0.000000352 0.000002077 0.000000526 4 8 -0.000000312 0.000001661 0.000000628 5 7 0.000000300 -0.000000841 0.000003097 6 7 0.000000141 -0.000000383 -0.000001669 7 7 -0.000000257 0.000000405 0.000004248 8 7 0.000000250 -0.000000564 0.000005875 9 7 -0.000000487 0.000001989 -0.000000516 10 6 -0.000000001 0.000000204 0.000000236 11 6 0.000000033 -0.000000381 -0.000001826 12 6 0.000000233 -0.000001290 0.000001550 13 6 -0.000000081 0.000000679 0.000000209 14 6 -0.000000278 0.000001169 -0.000003138 15 6 0.000000084 -0.000001294 -0.000001837 16 6 0.000000100 -0.000000594 0.000000076 17 6 -0.000000440 0.000002397 0.000000566 18 6 0.000000338 -0.000001525 -0.000001796 19 6 -0.000000024 -0.000000095 0.000000015 20 6 -0.000000511 0.000002887 0.000000725 21 6 0.000000525 -0.000001735 0.000004424 22 6 0.000000556 -0.000003310 -0.000002301 23 6 -0.000000252 0.000001626 0.000000403 24 6 0.000000088 -0.000000848 -0.000001608 25 6 0.000000159 0.000000480 0.000005610 26 6 0.000000131 -0.000001857 -0.000002167 27 6 -0.000000202 0.000000867 -0.000000716 28 6 0.000000135 -0.000001217 -0.000001616 29 6 -0.000000530 0.000001689 -0.000000689 30 6 -0.000000262 0.000000600 -0.000001015 31 6 0.000000188 0.000001467 -0.000001054 32 1 0.000000195 -0.000001421 -0.000002189 33 1 0.000000302 -0.000001526 0.000001647 34 1 0.000000490 -0.000002612 0.000001109 35 1 -0.000000447 0.000002210 -0.000002771 36 1 -0.000000386 0.000001779 -0.000003098 37 1 -0.000000225 0.000000711 -0.000004514 38 1 -0.000000286 0.000001852 0.000001944 39 1 -0.000000589 0.000003410 0.000000817 40 1 0.000000208 -0.000001150 -0.000000160 41 1 -0.000000734 0.000004281 0.000000988 42 1 0.000000591 -0.000002880 0.000003887 43 1 0.000000723 -0.000004450 -0.000002382 44 1 -0.000000184 0.000001679 0.000006689 45 1 0.000000523 -0.000003151 -0.000002710 46 1 -0.000000278 0.000001691 -0.000000487 47 1 0.000000335 -0.000001872 -0.000002224 48 1 -0.000000494 0.000003012 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006689 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000113 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -2.09D-11 DEPred=-6.91D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00282 0.00363 0.00479 0.00698 Eigenvalues --- 0.00871 0.00970 0.01110 0.01441 0.01507 Eigenvalues --- 0.01721 0.01877 0.01968 0.02099 0.02103 Eigenvalues --- 0.02141 0.02158 0.02167 0.02197 0.02205 Eigenvalues --- 0.02213 0.02215 0.02237 0.02246 0.02254 Eigenvalues --- 0.02274 0.02285 0.02291 0.02342 0.02473 Eigenvalues --- 0.02511 0.02693 0.02894 0.03076 0.03925 Eigenvalues --- 0.04956 0.05123 0.05253 0.05529 0.05610 Eigenvalues --- 0.05691 0.06079 0.06407 0.06528 0.07013 Eigenvalues --- 0.07725 0.08418 0.08502 0.09334 0.12250 Eigenvalues --- 0.14629 0.15128 0.15599 0.15948 0.15987 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16020 Eigenvalues --- 0.16035 0.16090 0.16142 0.16404 0.17093 Eigenvalues --- 0.17600 0.19484 0.20476 0.21966 0.22255 Eigenvalues --- 0.22809 0.22968 0.23385 0.23878 0.24158 Eigenvalues --- 0.24203 0.24819 0.24860 0.24956 0.25220 Eigenvalues --- 0.25417 0.25865 0.25978 0.26603 0.27172 Eigenvalues --- 0.28387 0.28863 0.29645 0.30924 0.32000 Eigenvalues --- 0.32602 0.32846 0.33128 0.34516 0.34521 Eigenvalues --- 0.34580 0.34665 0.34746 0.34866 0.35168 Eigenvalues --- 0.35465 0.35489 0.35560 0.35588 0.35660 Eigenvalues --- 0.35739 0.35778 0.36011 0.36063 0.36217 Eigenvalues --- 0.36298 0.40434 0.41602 0.42158 0.42613 Eigenvalues --- 0.43384 0.43657 0.44252 0.45967 0.46195 Eigenvalues --- 0.46578 0.46892 0.47556 0.47736 0.47876 Eigenvalues --- 0.48354 0.49004 0.50158 0.50308 0.51990 Eigenvalues --- 0.52479 0.53587 0.54980 0.56382 0.61168 Eigenvalues --- 0.64448 0.65349 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.14986948D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44995 0.55005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 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Maximum Force 0.000000 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=-3.066064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763638 -1.700296 2.596319 2 9 0 -3.549657 -1.001972 1.765923 3 9 0 -6.991697 -0.957343 -1.399712 4 8 0 -0.814813 0.237173 -1.265050 5 7 0 -2.120097 2.019274 0.700918 6 7 0 1.556021 -1.052327 0.249749 7 7 0 -1.849531 2.725926 -0.421291 8 7 0 -3.659703 3.572206 0.623208 9 7 0 8.633981 0.988793 -1.670943 10 6 0 -1.514322 -0.222083 -0.134170 11 6 0 -0.878581 -1.580395 0.289257 12 6 0 -1.368047 0.817728 1.004606 13 6 0 -2.998792 -0.433054 -0.467718 14 6 0 -0.819060 -2.561680 -0.885902 15 6 0 0.489748 -1.407754 0.897996 16 6 0 -3.943013 -0.807256 0.486963 17 6 0 -3.470921 -0.246541 -1.766915 18 6 0 2.659369 -0.983865 1.074633 19 6 0 -5.286037 -0.989762 0.207532 20 6 0 -4.810017 -0.418971 -2.100415 21 6 0 -3.204834 2.529826 1.300461 22 6 0 2.418023 -1.299670 2.383129 23 6 0 -5.695238 -0.787685 -1.101132 24 6 0 3.954492 -0.573916 0.498164 25 6 0 -2.799910 3.644690 -0.422048 26 6 0 5.152629 -0.726700 1.207167 27 6 0 3.991149 -0.017114 -0.786155 28 6 0 6.358186 -0.324401 0.655400 29 6 0 5.191281 0.386688 -1.349545 30 6 0 6.380409 0.235381 -0.627543 31 6 0 7.626698 0.651756 -1.204665 32 1 0 -1.529847 -1.997160 1.062285 33 1 0 -0.314022 1.082030 1.108772 34 1 0 -1.736513 0.429514 1.952984 35 1 0 -0.160763 -2.178932 -1.666574 36 1 0 -1.815335 -2.714737 -1.307445 37 1 0 -0.436307 -3.526756 -0.545873 38 1 0 -1.013359 1.183838 -1.365607 39 1 0 -2.758271 0.035185 -2.532155 40 1 0 -5.982870 -1.277141 0.984396 41 1 0 -5.163859 -0.271746 -3.113460 42 1 0 -3.614343 2.120767 2.212640 43 1 0 3.102972 -1.306443 3.217971 44 1 0 -2.867344 4.390600 -1.200748 45 1 0 5.153017 -1.174111 2.194799 46 1 0 3.064971 0.097306 -1.336585 47 1 0 7.281087 -0.447503 1.210439 48 1 0 5.211032 0.819447 -2.343288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755881 4.676630 0.000000 4 O 4.599507 4.266339 6.292765 0.000000 5 N 5.073822 3.507963 6.083205 2.957140 0.000000 6 N 2.560102 5.326281 8.705931 3.094880 4.811666 7 N 5.960374 4.644519 6.400442 2.824263 1.353483 8 N 7.159496 4.716038 5.975884 4.772982 2.188156 9 N 9.347889 12.814688 15.748740 9.487328 11.060642 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106406 6.372675 2.392382 3.829940 12 C 3.663069 2.941145 6.368442 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113517 6.398386 2.824421 5.019545 15 C 1.744963 4.151475 7.839283 3.014371 4.312151 16 C 5.234449 1.352176 3.588390 3.734436 3.370174 17 C 6.251616 3.613560 3.610532 2.746044 3.612318 18 C 2.534284 6.247416 9.963240 4.362911 5.657013 19 C 6.542914 2.333184 2.343834 4.864741 4.395555 20 C 7.400455 4.108158 2.353839 4.134007 4.585649 21 C 5.943227 3.578988 5.813054 4.189308 1.340437 22 C 1.715500 6.006894 10.147409 5.111001 5.868540 23 C 7.498072 3.587400 1.341171 4.989564 4.889585 24 C 3.981524 7.622512 11.116114 5.149083 6.608053 25 C 7.097766 5.190454 6.301239 4.032670 2.089301 26 C 4.705409 8.724550 12.423110 6.530795 7.790327 27 C 4.969009 8.021646 11.040081 4.836453 6.611020 28 C 6.079410 9.992884 13.521963 7.446840 8.796372 29 C 6.287238 9.382884 12.256993 6.008549 7.766980 30 C 6.759308 10.289117 13.447381 7.223409 8.786676 31 C 8.190312 11.682042 14.707981 8.451901 10.025036 32 H 2.775151 2.359054 6.080662 3.304543 4.075625 33 H 3.333989 3.904388 7.419088 2.568969 2.075254 34 H 3.346749 2.317679 6.385992 3.352949 2.059646 35 H 4.388150 4.965065 6.944433 2.535068 5.202781 36 H 4.787438 3.922630 5.467327 3.117149 5.151433 37 H 3.827427 4.627298 7.092536 3.850669 5.928582 38 H 5.212754 4.584436 6.350302 0.972474 2.488644 39 H 6.458868 4.491710 4.493266 2.328815 3.846639 40 H 6.949297 2.570414 2.608443 5.836263 5.086033 41 H 8.353297 5.191075 2.597685 4.752875 5.390987 42 H 5.823611 3.155193 5.824978 4.845577 2.127998 43 H 2.452357 6.816056 11.106179 6.150550 6.684040 44 H 8.043678 6.192457 6.756505 4.633354 3.130160 45 H 4.439002 8.714936 12.667343 7.041114 8.082547 46 H 4.898494 7.388320 10.112014 3.882964 5.893242 47 H 6.779918 10.859144 14.518442 8.493552 9.732772 48 H 7.108315 9.846464 12.367454 6.149183 8.028214 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980656 2.254749 0.000000 9 N 7.612670 10.699686 12.769958 0.000000 10 C 3.203702 2.980866 4.424128 10.335180 0.000000 11 C 2.491527 4.471245 5.864765 10.046490 1.558355 12 C 3.552054 2.430273 3.603374 10.355114 1.549004 13 C 4.652374 3.361862 4.203455 11.780951 1.536038 14 C 3.034611 5.407080 6.926126 10.128284 2.553861 15 C 1.297494 4.929508 6.487947 8.869691 2.547053 16 C 5.509601 4.206064 4.390730 12.886548 2.574252 17 C 5.475982 3.643511 4.509008 12.168152 2.548477 18 C 1.379310 6.027480 7.803348 6.864806 4.411487 19 C 6.842475 5.100131 4.860998 14.184860 3.864185 20 C 6.815486 4.634039 4.966975 13.524323 3.842719 21 C 6.049922 2.199939 1.323682 12.302909 3.533977 22 C 2.314203 6.502478 7.985691 7.765996 4.791798 23 C 7.380764 5.253296 5.111301 14.450158 4.328392 24 C 2.458302 6.739513 8.670752 5.389314 5.516481 25 C 6.441072 1.321873 1.355381 11.804549 4.085039 26 C 3.736077 7.975133 9.822363 4.831795 6.819242 27 C 2.841586 6.463043 8.567675 4.832245 5.547730 28 C 4.873932 8.822153 10.749079 3.509358 7.912666 29 C 4.224171 7.477080 9.611410 3.509702 6.841992 30 C 5.069768 8.601004 10.653762 2.595168 7.923350 31 C 6.470883 9.732151 11.800551 1.160012 9.244880 32 H 3.327989 4.960921 5.978872 10.940286 2.140712 33 H 2.964871 2.720528 4.198849 9.370286 2.164794 34 H 3.992198 3.305066 3.917075 10.999672 2.197762 35 H 2.808715 5.334819 7.110644 9.347835 2.830131 36 H 4.068723 5.512464 6.830429 11.092181 2.771373 37 H 3.274934 6.411612 7.883673 10.194415 3.500355 38 H 3.769818 1.992223 4.082012 9.654141 1.934945 39 H 5.247360 3.538593 4.824873 11.464486 2.713655 40 H 7.577937 5.923259 5.389223 15.027895 4.725702 41 H 7.554951 5.217144 5.567866 13.930191 4.711450 42 H 6.376059 3.227750 2.152911 12.899032 3.925118 43 H 3.356780 7.350613 8.733143 7.730565 5.807934 44 H 7.162091 2.101103 2.150446 12.003077 4.923931 45 H 4.091018 8.431482 10.132200 5.633758 7.126280 46 H 2.472861 5.647985 7.819013 5.649816 4.745286 47 H 5.836532 9.803130 11.670638 3.492225 8.900450 48 H 4.856592 7.561765 9.750268 3.492464 7.155095 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075249 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166634 3.088523 1.393914 3.836905 4.492094 17 C 3.567525 3.638142 1.394850 3.628832 4.912949 18 C 3.672840 4.412564 5.890418 4.293327 2.217687 19 C 4.447605 4.387823 2.448954 4.860083 5.831908 20 C 4.745063 4.797680 2.438531 4.689774 6.168928 21 C 4.829897 2.528358 3.456525 6.032871 5.414467 22 C 3.915445 4.551706 6.182252 4.770528 2.436298 23 C 5.075604 5.073072 2.792453 5.193312 6.529552 24 C 4.941178 5.524724 7.021462 5.352909 3.586029 25 C 5.612395 3.475239 4.082847 6.531306 6.171836 26 C 6.160102 6.704141 8.326892 6.588563 4.722487 27 C 5.226340 5.711809 7.009542 5.442690 4.126748 28 C 7.354073 7.817998 9.424768 7.674236 5.972527 29 C 6.587740 6.982307 8.278097 6.710591 5.511431 30 C 7.538601 7.939875 9.404348 7.728043 6.302940 31 C 8.919309 9.263577 10.706117 9.042046 7.720027 32 H 1.093349 2.820124 2.635363 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863070 4.224717 3.073238 35 H 2.167668 4.191981 3.541151 1.090550 2.755885 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726263 38 H 3.224551 2.424407 2.713391 3.781107 3.754941 39 H 3.755489 3.879919 2.130493 3.635161 4.939396 40 H 5.160324 5.068084 3.424301 5.640301 6.474513 41 H 5.626248 5.705577 3.422498 5.392875 7.024641 42 H 4.988226 2.864106 3.753029 6.272151 5.569768 43 H 4.950271 5.422278 7.181827 5.813753 3.495924 44 H 6.467463 4.458351 4.880804 7.254570 7.021090 45 H 6.338481 6.921580 8.607564 6.861616 4.845861 46 H 4.583629 5.064764 6.148613 4.728532 3.726974 47 H 8.289282 8.743608 10.415965 8.629992 6.866002 48 H 7.054993 7.381916 8.513973 7.065268 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630836 6.796947 0.000000 19 C 1.383873 2.783067 7.992582 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513232 4.145818 6.840022 4.232422 4.778909 22 C 6.655877 7.280908 1.367531 8.011355 8.551162 23 C 2.364894 2.384049 8.635502 1.385959 1.384966 24 C 7.900959 7.770104 1.475710 9.254446 9.142933 25 C 4.685383 4.171403 7.312134 5.296730 4.834335 26 C 9.124466 9.134623 2.509990 10.489720 10.501862 27 C 8.074408 7.529742 2.484105 9.380812 8.907822 28 C 10.313885 10.123489 3.780463 11.671813 11.503574 29 C 9.393273 8.695339 3.763726 10.681446 10.061752 30 C 10.435624 9.928702 4.269673 11.760285 11.305890 31 C 11.783400 11.148103 5.704807 13.093036 12.514819 32 H 2.751406 3.851858 4.310040 3.981761 4.822123 33 H 4.138311 4.472213 3.620792 5.461272 5.724147 34 H 2.923603 4.159671 4.700311 4.202388 5.157169 35 H 4.563401 3.834234 4.110419 5.585233 4.990114 36 H 3.374225 3.007336 5.356602 4.161306 3.855835 37 H 4.556250 4.632455 4.321521 5.524838 5.586078 38 H 3.997417 2.871697 4.913516 5.045303 4.186114 39 H 3.350880 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839309 2.163299 8.902255 3.399921 1.083116 42 H 3.414573 4.632664 7.091774 4.060839 5.146101 43 H 7.573209 8.317966 2.212405 8.918436 9.575397 44 H 5.569842 4.710406 8.037835 6.064786 5.264537 45 H 9.262238 9.535611 2.740301 10.628126 10.875714 46 H 7.297629 6.559062 2.673466 8.561854 7.928771 47 H 11.253144 11.158436 4.654719 12.618735 12.536241 48 H 9.718695 8.766119 4.630887 10.953008 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888668 0.000000 23 C 4.793291 8.844615 0.000000 24 C 7.844287 2.537824 9.783697 0.000000 25 C 2.091393 7.716382 5.337605 8.016568 0.000000 26 C 8.969998 3.031378 11.090905 1.400558 9.219884 27 C 7.913472 3.763514 9.722092 1.400302 7.723979 28 C 10.000704 4.411472 12.189548 2.421720 10.039188 29 C 9.061475 4.946475 10.952495 2.422072 8.679514 30 C 10.042837 5.207786 12.128157 2.794146 9.795094 31 C 11.274967 6.618959 13.399876 4.229302 10.875858 32 H 4.832795 4.220995 4.847029 5.694017 5.970492 33 H 3.238774 3.841946 6.110401 4.619005 3.884621 34 H 2.644440 4.520540 5.145940 5.959104 4.136296 35 H 6.343663 4.880915 5.734606 4.919094 6.513717 36 H 6.019744 5.791725 4.337020 6.413598 6.495816 37 H 6.910563 4.656841 5.955433 5.393366 7.551927 38 H 3.704344 5.656432 5.086928 5.589534 3.184001 39 H 4.594735 7.261947 3.369082 7.390197 4.181245 40 H 4.723386 8.516571 2.161418 9.974072 6.027748 41 H 5.582945 9.420938 2.144300 9.812210 5.307582 42 H 1.080323 6.936707 4.875480 8.215109 3.150750 43 H 7.627727 1.079889 9.814900 2.942623 8.521002 44 H 3.135670 8.553272 5.900978 8.606402 1.080418 45 H 9.185460 2.744344 11.344476 2.162237 9.660113 46 H 7.223685 4.025712 8.807946 2.146646 6.914994 47 H 10.900786 5.074522 13.184995 3.404343 11.001706 48 H 9.328939 5.884775 11.093807 3.405026 8.709096 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073707 7.528162 8.391181 33 H 5.758946 4.830461 6.833883 6.069199 6.967568 34 H 7.025195 6.364626 8.232635 7.674820 8.519462 35 H 6.212849 4.763084 7.164325 5.943676 7.049498 36 H 7.669947 6.423719 8.739160 7.662459 8.737030 37 H 6.492278 5.654882 7.606792 6.901499 7.786396 38 H 6.949010 5.179107 7.790952 6.255659 7.490802 39 H 8.783242 6.971794 9.664347 8.044718 9.337189 40 H 11.151321 10.208015 12.382150 11.535912 12.559329 41 H 11.193960 9.449622 12.122897 10.524916 11.819776 42 H 9.272478 8.450255 10.385335 9.655838 10.560132 43 H 2.929253 4.299331 4.257651 5.299993 5.282688 44 H 9.813500 8.163256 10.525537 8.999716 10.154572 45 H 1.084248 3.402156 2.131710 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282038 3.310861 0.000000 34 H 9.883818 2.593222 1.778188 0.000000 35 H 8.298837 3.058448 4.284845 4.731614 0.000000 36 H 10.024761 2.492397 4.744205 4.530223 1.775857 37 H 9.105274 2.474201 4.898338 4.856635 1.774408 38 H 8.657921 4.034869 2.573322 3.479224 3.482201 39 H 10.487610 4.308068 4.508501 4.616920 3.521163 40 H 13.918799 4.511531 6.141417 4.677861 6.460480 41 H 12.965134 5.798272 6.571216 6.156892 5.546333 42 H 11.840480 4.756655 3.631752 2.540473 6.742620 43 H 6.622563 5.156266 4.672191 5.294748 5.939022 44 H 11.140192 6.907510 4.774932 5.187967 7.120486 45 H 4.583584 6.827933 6.013164 7.077833 6.645008 46 H 4.597191 5.590503 4.285679 5.829741 3.961756 47 H 2.675920 8.947398 7.748256 9.090525 8.164323 48 H 2.675822 8.060438 6.520114 8.177921 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980633 4.816083 0.000000 39 H 3.154539 4.693001 2.392687 0.000000 40 H 4.968659 6.177933 6.022871 4.948371 0.000000 41 H 4.521340 6.287873 4.732902 2.493788 4.298142 42 H 6.245761 7.042999 4.521814 5.253150 4.320218 43 H 6.830258 5.623417 6.644913 8.319740 9.356402 44 H 7.183587 8.308028 3.707797 4.555675 6.826759 45 H 7.949665 6.654831 7.500708 9.294889 11.201950 46 H 5.632568 5.100784 4.220684 5.945031 9.441371 47 H 9.706955 8.492620 8.837144 10.725143 13.291800 48 H 7.933049 7.349328 6.311235 8.010027 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040899 0.000000 43 H 10.464135 7.607811 0.000000 44 H 5.538042 4.166698 9.360879 0.000000 45 H 11.637432 9.366064 2.295011 10.335470 0.000000 46 H 8.426573 7.829728 4.766124 7.324151 4.295010 47 H 13.175875 11.238808 4.714297 11.498335 2.454710 48 H 10.460509 10.016844 6.315926 8.906104 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559688501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138543551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1609 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000561 -0.000003513 -0.000002366 2 9 0.000000398 -0.000002341 -0.000000289 3 9 -0.000000536 0.000002047 0.000000414 4 8 -0.000000417 0.000001805 0.000000515 5 7 -0.000000258 -0.000000885 0.000003720 6 7 -0.000000363 -0.000000553 -0.000001540 7 7 0.000000196 0.000000618 0.000004063 8 7 0.000000413 -0.000001065 0.000005737 9 7 -0.000000469 0.000001891 -0.000000580 10 6 -0.000000063 0.000000129 0.000000306 11 6 0.000000051 -0.000000386 -0.000001747 12 6 0.000000369 -0.000001475 0.000001350 13 6 -0.000000228 0.000000637 0.000000413 14 6 -0.000000307 0.000001209 -0.000003100 15 6 0.000000487 -0.000001114 -0.000002114 16 6 0.000000469 -0.000000420 -0.000000299 17 6 -0.000000453 0.000002489 0.000000586 18 6 0.000000172 -0.000001456 -0.000001765 19 6 -0.000000305 -0.000000186 -0.000000184 20 6 -0.000000367 0.000002954 0.000000625 21 6 0.000000494 -0.000001716 0.000004276 22 6 0.000000544 -0.000003422 -0.000002042 23 6 -0.000000075 0.000001537 0.000000808 24 6 0.000000198 -0.000000866 -0.000001635 25 6 -0.000000068 0.000000844 0.000005688 26 6 0.000000436 -0.000001739 -0.000002115 27 6 -0.000000167 0.000000971 -0.000000956 28 6 0.000000054 -0.000001031 -0.000002131 29 6 -0.000000015 0.000001601 -0.000000415 30 6 -0.000000138 0.000000596 -0.000001061 31 6 -0.000000301 0.000001399 -0.000000798 32 1 0.000000226 -0.000001490 -0.000002147 33 1 0.000000332 -0.000001474 0.000001646 34 1 0.000000449 -0.000002566 0.000001084 35 1 -0.000000487 0.000002193 -0.000002727 36 1 -0.000000397 0.000001755 -0.000003115 37 1 -0.000000208 0.000000691 -0.000004542 38 1 -0.000000179 0.000001832 0.000001947 39 1 -0.000000565 0.000003476 0.000000869 40 1 0.000000271 -0.000001190 -0.000000134 41 1 -0.000000764 0.000004310 0.000000986 42 1 0.000000573 -0.000002864 0.000003738 43 1 0.000000778 -0.000004459 -0.000002377 44 1 -0.000000157 0.000001659 0.000006712 45 1 0.000000477 -0.000003185 -0.000002625 46 1 -0.000000365 0.000001688 -0.000000481 47 1 0.000000254 -0.000001899 -0.000002217 48 1 -0.000000549 0.000002963 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000081 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= -2.14D-11 DEPred=-3.07D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00307 0.00344 0.00501 0.00617 Eigenvalues --- 0.00874 0.00907 0.01191 0.01441 0.01481 Eigenvalues --- 0.01701 0.01868 0.01946 0.02096 0.02105 Eigenvalues --- 0.02146 0.02161 0.02173 0.02196 0.02205 Eigenvalues --- 0.02213 0.02214 0.02231 0.02245 0.02253 Eigenvalues --- 0.02274 0.02282 0.02290 0.02338 0.02485 Eigenvalues --- 0.02513 0.02670 0.02799 0.03084 0.03912 Eigenvalues --- 0.04946 0.05139 0.05269 0.05580 0.05609 Eigenvalues --- 0.05688 0.06017 0.06409 0.06545 0.07156 Eigenvalues --- 0.07702 0.08208 0.08530 0.09319 0.12262 Eigenvalues --- 0.14068 0.15244 0.15504 0.15895 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16007 Eigenvalues --- 0.16029 0.16071 0.16136 0.16429 0.17076 Eigenvalues --- 0.17497 0.19489 0.20812 0.21840 0.22137 Eigenvalues --- 0.22557 0.22849 0.23241 0.23831 0.24061 Eigenvalues --- 0.24163 0.24729 0.24845 0.24994 0.25110 Eigenvalues --- 0.25251 0.25842 0.25994 0.26532 0.27257 Eigenvalues --- 0.28415 0.29092 0.29658 0.30198 0.31899 Eigenvalues --- 0.32288 0.32784 0.33486 0.34502 0.34516 Eigenvalues --- 0.34574 0.34652 0.34834 0.34965 0.35094 Eigenvalues --- 0.35440 0.35489 0.35533 0.35581 0.35641 Eigenvalues --- 0.35716 0.35790 0.35996 0.36056 0.36179 Eigenvalues --- 0.36380 0.40098 0.41679 0.42058 0.42619 Eigenvalues --- 0.43056 0.43631 0.43879 0.45811 0.46343 Eigenvalues --- 0.46578 0.46881 0.47569 0.47705 0.47852 Eigenvalues --- 0.48356 0.48909 0.49694 0.50160 0.52115 Eigenvalues --- 0.52501 0.53538 0.54982 0.56414 0.61288 Eigenvalues --- 0.64676 0.65950 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.22398163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58668178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 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-0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.247189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763646 -1.700287 2.596332 2 9 0 -3.549659 -1.001986 1.765923 3 9 0 -6.991692 -0.957354 -1.399719 4 8 0 -0.814811 0.237170 -1.265041 5 7 0 -2.120102 2.019279 0.700909 6 7 0 1.556021 -1.052319 0.249759 7 7 0 -1.849515 2.725933 -0.421294 8 7 0 -3.659719 3.572200 0.623160 9 7 0 8.633978 0.988789 -1.670956 10 6 0 -1.514323 -0.222081 -0.134161 11 6 0 -0.878581 -1.580391 0.289276 12 6 0 -1.368056 0.817735 1.004610 13 6 0 -2.998791 -0.433057 -0.467713 14 6 0 -0.819062 -2.561684 -0.885876 15 6 0 0.489750 -1.407744 0.898010 16 6 0 -3.943012 -0.807266 0.486963 17 6 0 -3.470917 -0.246538 -1.766911 18 6 0 2.659372 -0.983861 1.074639 19 6 0 -5.286035 -0.989776 0.207528 20 6 0 -4.810012 -0.418971 -2.100414 21 6 0 -3.204858 2.529824 1.300425 22 6 0 2.418032 -1.299666 2.383135 23 6 0 -5.695234 -0.787693 -1.101135 24 6 0 3.954494 -0.573913 0.498164 25 6 0 -2.799900 3.644690 -0.422075 26 6 0 5.152640 -0.726755 1.207140 27 6 0 3.991140 -0.017055 -0.786130 28 6 0 6.358196 -0.324457 0.655370 29 6 0 5.191271 0.386747 -1.349523 30 6 0 6.380408 0.235382 -0.627549 31 6 0 7.626696 0.651755 -1.204674 32 1 0 -1.529844 -1.997150 1.062309 33 1 0 -0.314031 1.082038 1.108783 34 1 0 -1.736530 0.429526 1.952987 35 1 0 -0.160769 -2.178941 -1.666553 36 1 0 -1.815339 -2.714747 -1.307414 37 1 0 -0.436306 -3.526757 -0.545842 38 1 0 -1.013346 1.183837 -1.365598 39 1 0 -2.758266 0.035195 -2.532147 40 1 0 -5.982869 -1.277161 0.984390 41 1 0 -5.163853 -0.271741 -3.113460 42 1 0 -3.614386 2.120764 2.212595 43 1 0 3.102986 -1.306439 3.217973 44 1 0 -2.867321 4.390599 -1.200777 45 1 0 5.153035 -1.174213 2.194751 46 1 0 3.064955 0.097409 -1.336539 47 1 0 7.281104 -0.447605 1.210387 48 1 0 5.211014 0.819550 -2.343247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755892 4.676630 0.000000 4 O 4.599507 4.266339 6.292764 0.000000 5 N 5.073836 3.507981 6.083204 2.957137 0.000000 6 N 2.560103 5.326280 8.705928 3.094874 4.811667 7 N 5.960378 4.644544 6.400461 2.824263 1.353484 8 N 7.159517 4.716057 5.975863 4.772968 2.188156 9 N 9.347887 12.814692 15.748733 9.487323 11.060646 10 C 3.850951 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106396 6.372677 2.392383 3.829940 12 C 3.663082 2.941152 6.368440 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855123 14 C 3.920809 4.113496 6.398380 2.824424 5.019544 15 C 1.744963 4.151474 7.839285 3.014368 4.312154 16 C 5.234458 1.352176 3.588390 3.734436 3.370183 17 C 6.251624 3.613560 3.610532 2.746042 3.612307 18 C 2.534283 6.247421 9.963241 4.362907 5.657022 19 C 6.542924 2.333184 2.343834 4.864741 4.395562 20 C 7.400464 4.108158 2.353839 4.134005 4.585640 21 C 5.943252 3.579002 5.813028 4.189296 1.340436 22 C 1.715500 6.006904 10.147417 5.111001 5.868556 23 C 7.498081 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622517 11.116113 5.149079 6.608061 25 C 7.097776 5.190479 6.301247 4.032662 2.089301 26 C 4.705410 8.724563 12.423111 6.530796 7.790363 27 C 4.969007 8.021640 11.040074 4.836440 6.610993 28 C 6.079410 9.992896 13.521962 7.446840 8.796404 29 C 6.287236 9.382880 12.256986 6.008538 7.766957 30 C 6.759307 10.289121 13.447376 7.223405 8.786682 31 C 8.190311 11.682046 14.707975 8.451896 10.025041 32 H 2.775149 2.359041 6.080669 3.304545 4.075625 33 H 3.333995 3.904392 7.419087 2.568973 2.075253 34 H 3.346772 2.317684 6.385984 3.352949 2.059646 35 H 4.388148 4.965047 6.944420 2.535069 5.202780 36 H 4.787434 3.922603 5.467320 3.117157 5.151432 37 H 3.827419 4.627277 7.092533 3.850671 5.928582 38 H 5.212750 4.584444 6.350313 0.972474 2.488639 39 H 6.458874 4.491709 4.493266 2.328813 3.846621 40 H 6.949306 2.570413 2.608444 5.836263 5.086044 41 H 8.353306 5.191075 2.597685 4.752874 5.390974 42 H 5.823646 3.155197 5.824930 4.845565 2.127998 43 H 2.452359 6.816071 11.106190 6.150551 6.684060 44 H 8.043684 6.192485 6.756523 4.633347 3.130160 45 H 4.439004 8.714955 12.667345 7.041118 8.082604 46 H 4.898490 7.388305 10.112005 3.882940 5.893183 47 H 6.779919 10.859161 14.518443 8.493556 9.732819 48 H 7.108312 9.846454 12.367444 6.149167 8.028170 6 7 8 9 10 6 N 0.000000 7 N 5.130611 0.000000 8 N 6.980655 2.254749 0.000000 9 N 7.612670 10.699670 12.769963 0.000000 10 C 3.203701 2.980871 4.424119 10.335180 0.000000 11 C 2.491527 4.471247 5.864759 10.046490 1.558355 12 C 3.552060 2.430273 3.603373 10.355124 1.549004 13 C 4.652372 3.361876 4.203441 11.780948 1.536038 14 C 3.034612 5.407085 6.926114 10.128286 2.553860 15 C 1.297494 4.929504 6.487949 8.869690 2.547054 16 C 5.509599 4.206086 4.390732 12.886547 2.574251 17 C 5.475979 3.643517 4.508973 12.168144 2.548477 18 C 1.379310 6.027474 7.803360 6.864805 4.411488 19 C 6.842473 5.100156 4.860995 14.184858 3.864185 20 C 6.815484 4.634049 4.966938 13.524315 3.842718 21 C 6.049927 2.199939 1.323682 12.302924 3.533968 22 C 2.314204 6.502479 7.985715 7.765994 4.791804 23 C 7.380761 5.253314 5.111280 14.450152 4.328392 24 C 2.458302 6.739503 8.670762 5.389313 5.516482 25 C 6.441064 1.321873 1.355381 11.804536 4.085037 26 C 3.736073 7.975150 9.822409 4.831795 6.819250 27 C 2.841591 6.462997 8.567642 4.832244 5.547722 28 C 4.873929 8.822165 10.749120 3.509357 7.912673 29 C 4.224175 7.477036 9.611379 3.509702 6.841985 30 C 5.069769 8.600989 10.653768 2.595168 7.923350 31 C 6.470883 9.732135 11.800556 1.160012 9.244880 32 H 3.327989 4.960925 5.978869 10.940286 2.140712 33 H 2.964878 2.720521 4.198852 9.370299 2.164795 34 H 3.992210 3.305066 3.917077 10.999689 2.197761 35 H 2.808718 5.334821 7.110629 9.347840 2.830129 36 H 4.068725 5.512475 6.830414 11.092185 2.771374 37 H 3.274934 6.411615 7.883664 10.194414 3.500355 38 H 3.769803 1.992222 4.082000 9.654126 1.934947 39 H 5.247357 3.538587 4.824829 11.464476 2.713655 40 H 7.577935 5.923287 5.389231 15.027894 4.725701 41 H 7.554949 5.217149 5.567821 13.930179 4.711450 42 H 6.376071 3.227751 2.152911 12.899060 3.925106 43 H 3.356780 7.350615 8.733175 7.730561 5.807940 44 H 7.162078 2.101104 2.150446 12.003052 4.923931 45 H 4.091010 8.431520 10.132273 5.633758 7.126292 46 H 2.472872 5.647904 7.818940 5.649815 4.745268 47 H 5.836528 9.803158 11.670701 3.492224 8.900460 48 H 4.856598 7.561697 9.750208 3.492463 7.155083 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836891 4.492094 17 C 3.567531 3.638136 1.394850 3.628838 4.912952 18 C 3.672840 4.412576 5.890419 4.293326 2.217686 19 C 4.447602 4.387824 2.448954 4.860070 5.831909 20 C 4.745068 4.797675 2.438531 4.689777 6.168930 21 C 4.829892 2.528359 3.456507 6.032859 5.414472 22 C 3.915445 4.551723 6.182259 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524736 7.021462 5.352909 3.586028 25 C 5.612394 3.475239 4.082850 6.531303 6.171833 26 C 6.160097 6.704173 8.326897 6.588544 4.722483 27 C 5.226346 5.711795 7.009535 5.442713 4.126751 28 C 7.354069 7.818026 9.424771 7.674220 5.972524 29 C 6.587745 6.982296 8.278090 6.710612 5.511434 30 C 7.538602 7.939885 9.404346 7.728045 6.302940 31 C 8.919310 9.263587 10.706115 9.042049 7.720026 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073250 35 H 2.167668 4.191983 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092471 2.726262 38 H 3.224550 2.424404 2.713398 3.781112 3.754932 39 H 3.755498 3.879910 2.130492 3.635176 4.939399 40 H 5.160319 5.068086 3.424301 5.640283 6.474512 41 H 5.626254 5.705570 3.422498 5.392883 7.024644 42 H 4.988219 2.864107 3.753000 6.272135 5.569779 43 H 4.950271 5.422297 7.181835 5.813749 3.495925 44 H 6.467462 4.458350 4.880812 7.254569 7.021084 45 H 6.338470 6.921627 8.607572 6.861580 4.845854 46 H 4.583640 5.064724 6.148598 4.728579 3.726980 47 H 8.289276 8.743648 10.415971 8.629967 6.865998 48 H 7.055002 7.381891 8.513962 7.065302 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796947 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513226 4.145783 6.840040 4.232411 4.778872 22 C 6.655885 7.280913 1.367531 8.011364 8.551167 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900960 7.770101 1.475710 9.254447 9.142930 25 C 4.685400 4.171391 7.312133 5.296748 4.834327 26 C 9.124474 9.134623 2.509989 10.489726 10.501861 27 C 8.074402 7.529734 2.484105 9.380806 8.907814 28 C 10.313891 10.123487 3.780463 11.671818 11.503571 29 C 9.393267 8.695330 3.763726 10.681441 10.061743 30 C 10.435624 9.928696 4.269673 11.760284 11.305884 31 C 11.783400 11.148096 5.704806 13.093035 12.514811 32 H 2.751404 3.851868 4.310039 3.981761 4.822133 33 H 4.138312 4.472210 3.620805 5.461273 5.724143 34 H 2.923601 4.159663 4.700331 4.202384 5.157160 35 H 4.563385 3.834232 4.110419 5.585217 4.990109 36 H 3.374206 3.007347 5.356601 4.161287 3.855840 37 H 4.556239 4.632464 4.321516 5.524828 5.586084 38 H 3.997426 2.871703 4.913504 5.045313 4.186122 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414551 4.632620 7.091803 4.060808 5.146049 43 H 7.573220 8.317972 2.212404 8.918449 9.575404 44 H 5.569863 4.710400 8.037827 6.064811 5.264538 45 H 9.262249 9.535612 2.740300 10.628135 10.875713 46 H 7.297616 6.559050 2.673466 8.561843 7.928761 47 H 11.253154 11.158435 4.654718 12.618742 12.536239 48 H 9.718684 8.766108 4.630886 10.952998 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888698 0.000000 23 C 4.793264 8.844622 0.000000 24 C 7.844305 2.537823 9.783696 0.000000 25 C 2.091393 7.716391 5.337612 8.016564 0.000000 26 C 8.970049 3.031381 11.090907 1.400558 9.219912 27 C 7.913450 3.763509 9.722086 1.400302 7.723933 28 C 10.000751 4.411473 12.189548 2.421720 10.039210 29 C 9.061456 4.946471 10.952488 2.422072 8.679468 30 C 10.042852 5.207784 12.128153 2.794146 9.795084 31 C 11.274982 6.618957 13.399871 4.229301 10.875846 32 H 4.832790 4.220994 4.847035 5.694017 5.970494 33 H 3.238779 3.841960 6.110399 4.619019 3.884618 34 H 2.644442 4.520567 5.145932 5.959123 4.136297 35 H 6.343650 4.880914 5.734594 4.919096 6.513710 36 H 6.019727 5.791721 4.337012 6.413599 6.495816 37 H 6.910554 4.656832 5.955430 5.393362 7.551924 38 H 3.704333 5.656425 5.086938 5.589520 3.183993 39 H 4.594695 7.261950 3.369083 7.390192 4.181219 40 H 4.723383 8.516580 2.161418 9.974074 6.027773 41 H 5.582903 9.420943 2.144300 9.812206 5.307566 42 H 1.080323 6.936749 4.875434 8.215138 3.150750 43 H 7.627765 1.079889 9.814910 2.942621 8.521014 44 H 3.135670 8.553275 5.900994 8.606390 1.080418 45 H 9.185537 2.744352 11.344479 2.162237 9.660165 46 H 7.223626 4.025706 8.807935 2.146646 6.914910 47 H 10.900852 5.074526 13.184996 3.404342 11.001747 48 H 9.328895 5.884770 11.093796 3.405026 8.709022 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149696 8.073703 7.528166 8.391181 33 H 5.758984 4.830445 6.833918 6.069189 6.967582 34 H 7.025236 6.364621 8.232672 7.674818 8.519480 35 H 6.212832 4.763113 7.164311 5.943702 7.049503 36 H 7.669930 6.423743 8.739146 7.662481 8.737033 37 H 6.492247 5.654911 7.606766 6.901524 7.786395 38 H 6.949009 5.179074 7.790950 6.255629 7.490787 39 H 8.783238 6.971785 9.664341 8.044708 9.337180 40 H 11.151328 10.208009 12.382156 11.535906 12.559329 41 H 11.193956 9.449615 12.122891 10.524907 11.819767 42 H 9.272543 8.450245 10.385396 9.655832 10.560161 43 H 2.929260 4.299322 4.257654 5.299984 5.282684 44 H 9.813519 8.163200 10.525550 8.999659 10.154552 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282051 3.310855 0.000000 34 H 9.883835 2.593219 1.778188 0.000000 35 H 8.298842 3.058448 4.284853 4.731616 0.000000 36 H 10.024764 2.492396 4.744208 4.530218 1.775857 37 H 9.105274 2.474202 4.898340 4.856636 1.774408 38 H 8.657906 4.034870 2.573318 3.479221 3.482202 39 H 10.487600 4.308080 4.508496 4.616911 3.521170 40 H 13.918799 4.511528 6.141418 4.677858 6.460460 41 H 12.965124 5.798284 6.571212 6.156882 5.546332 42 H 11.840508 4.756646 3.631762 2.540477 6.742604 43 H 6.622558 5.156267 4.672206 5.294778 5.939020 44 H 11.140169 6.907513 4.774928 5.187968 7.120479 45 H 4.583585 6.827923 6.013220 7.077891 6.644973 46 H 4.597191 5.590512 4.285632 5.829712 3.961814 47 H 2.675919 8.947392 7.748303 9.090574 8.164299 48 H 2.675821 8.060445 6.520087 8.177904 6.189097 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154563 4.693018 2.392688 0.000000 40 H 4.968634 6.177917 6.022882 4.948371 0.000000 41 H 4.521353 6.287885 4.732910 2.493789 4.298143 42 H 6.245734 7.042987 4.521803 5.253105 4.320195 43 H 6.830254 5.623406 6.644906 8.319743 9.356415 44 H 7.183591 8.308027 3.707791 4.555653 6.826792 45 H 7.949631 6.654776 7.500716 9.294887 11.201961 46 H 5.632613 5.100844 4.220629 5.945019 9.441359 47 H 9.706931 8.492580 8.837149 10.725138 13.291809 48 H 7.933085 7.349372 6.311194 8.010014 11.864754 41 42 43 44 45 41 H 0.000000 42 H 6.040843 0.000000 43 H 10.464142 7.607863 0.000000 44 H 5.538034 4.166697 9.360884 0.000000 45 H 11.637428 9.366155 2.295031 10.335515 0.000000 46 H 8.426565 7.829682 4.766111 7.324057 4.295010 47 H 13.175869 11.238889 4.714305 11.498367 2.454712 48 H 10.460498 10.016813 6.315915 8.906017 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558912389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137767183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3243 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003581 -0.000002376 2 9 0.000000421 -0.000002297 -0.000000341 3 9 -0.000000331 0.000002051 0.000000498 4 8 -0.000000277 0.000001695 0.000000700 5 7 0.000000164 -0.000000891 0.000003268 6 7 0.000000059 -0.000000397 -0.000001572 7 7 -0.000000052 0.000000502 0.000004212 8 7 0.000000338 -0.000000734 0.000005859 9 7 -0.000000391 0.000001947 -0.000000581 10 6 -0.000000022 0.000000132 0.000000154 11 6 -0.000000036 -0.000000243 -0.000001834 12 6 0.000000334 -0.000001355 0.000001550 13 6 -0.000000127 0.000000702 0.000000247 14 6 -0.000000258 0.000001142 -0.000003150 15 6 0.000000218 -0.000001317 -0.000001899 16 6 0.000000118 -0.000000583 -0.000000026 17 6 -0.000000419 0.000002466 0.000000622 18 6 0.000000326 -0.000001571 -0.000001822 19 6 0.000000017 -0.000000157 0.000000039 20 6 -0.000000517 0.000002926 0.000000712 21 6 0.000000427 -0.000001684 0.000004256 22 6 0.000000543 -0.000003298 -0.000002272 23 6 -0.000000286 0.000001632 0.000000382 24 6 0.000000096 -0.000000839 -0.000001587 25 6 0.000000018 0.000000601 0.000005685 26 6 0.000000241 -0.000001811 -0.000002116 27 6 -0.000000200 0.000000914 -0.000000842 28 6 0.000000081 -0.000001116 -0.000001788 29 6 -0.000000314 0.000001587 -0.000000579 30 6 -0.000000087 0.000000654 -0.000001124 31 6 -0.000000205 0.000001382 -0.000000870 32 1 0.000000173 -0.000001395 -0.000002184 33 1 0.000000293 -0.000001513 0.000001664 34 1 0.000000469 -0.000002632 0.000001130 35 1 -0.000000449 0.000002216 -0.000002768 36 1 -0.000000382 0.000001766 -0.000003096 37 1 -0.000000212 0.000000707 -0.000004530 38 1 -0.000000278 0.000001850 0.000001947 39 1 -0.000000628 0.000003423 0.000000806 40 1 0.000000210 -0.000001178 -0.000000169 41 1 -0.000000735 0.000004300 0.000000994 42 1 0.000000573 -0.000002902 0.000003850 43 1 0.000000734 -0.000004424 -0.000002376 44 1 -0.000000159 0.000001675 0.000006698 45 1 0.000000493 -0.000003104 -0.000002656 46 1 -0.000000302 0.000001649 -0.000000485 47 1 0.000000299 -0.000001856 -0.000002191 48 1 -0.000000528 0.000002958 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= 2.41D-11 DEPred=-2.25D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00317 0.00349 0.00493 0.00612 Eigenvalues --- 0.00885 0.00952 0.01164 0.01455 0.01497 Eigenvalues --- 0.01705 0.01857 0.01948 0.02097 0.02105 Eigenvalues --- 0.02147 0.02162 0.02174 0.02197 0.02205 Eigenvalues --- 0.02212 0.02216 0.02226 0.02246 0.02254 Eigenvalues --- 0.02271 0.02281 0.02290 0.02330 0.02477 Eigenvalues --- 0.02512 0.02641 0.02766 0.03061 0.03914 Eigenvalues --- 0.04949 0.05158 0.05261 0.05580 0.05610 Eigenvalues --- 0.05688 0.06054 0.06389 0.06537 0.07032 Eigenvalues --- 0.07767 0.08347 0.08436 0.09338 0.12269 Eigenvalues --- 0.14669 0.15249 0.15489 0.15930 0.15966 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16027 0.16078 0.16141 0.16447 0.17047 Eigenvalues --- 0.17504 0.19478 0.20319 0.21983 0.22205 Eigenvalues --- 0.22861 0.22950 0.23305 0.23892 0.24020 Eigenvalues --- 0.24160 0.24766 0.24861 0.24995 0.25172 Eigenvalues --- 0.25341 0.25855 0.26023 0.26541 0.27275 Eigenvalues --- 0.28412 0.28969 0.29607 0.30618 0.31915 Eigenvalues --- 0.32567 0.32782 0.33207 0.34513 0.34517 Eigenvalues --- 0.34577 0.34667 0.34719 0.34889 0.35142 Eigenvalues --- 0.35445 0.35489 0.35543 0.35590 0.35657 Eigenvalues --- 0.35737 0.35799 0.36002 0.36064 0.36203 Eigenvalues --- 0.36274 0.40135 0.41583 0.42083 0.42623 Eigenvalues --- 0.43152 0.43650 0.44198 0.46020 0.46201 Eigenvalues --- 0.46565 0.46869 0.47567 0.47766 0.47857 Eigenvalues --- 0.48424 0.49047 0.49925 0.50274 0.52266 Eigenvalues --- 0.52525 0.53574 0.54988 0.56381 0.61068 Eigenvalues --- 0.64542 0.65419 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.09940639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88449115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 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2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 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0.00000 1.20355 D48 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07215 D49 0.06285 0.00000 0.00000 0.00001 0.00001 0.06285 D50 1.14810 -0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00008 -0.00000 0.00000 0.00001 0.00001 -2.00007 D52 -0.97060 0.00000 0.00000 0.00000 0.00000 -0.97060 D53 2.16440 0.00000 0.00000 0.00001 0.00001 2.16441 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92985 -0.00000 0.00000 -0.00001 -0.00001 1.92984 D64 -1.22260 -0.00000 0.00000 -0.00001 -0.00001 -1.22261 D65 -2.17092 -0.00000 0.00000 -0.00001 -0.00001 -2.17093 D66 0.95981 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-0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92616 -0.00000 0.00000 -0.00005 -0.00005 -2.92621 D90 0.21705 -0.00000 0.00000 -0.00005 -0.00005 0.21699 D91 0.23006 -0.00000 0.00000 -0.00005 -0.00005 0.23000 D92 -2.90992 -0.00000 0.00000 -0.00005 -0.00005 -2.90997 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.533428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700288 2.596325 2 9 0 -3.549661 -1.001987 1.765918 3 9 0 -6.991691 -0.957351 -1.399728 4 8 0 -0.814811 0.237180 -1.265040 5 7 0 -2.120105 2.019275 0.700925 6 7 0 1.556022 -1.052321 0.249753 7 7 0 -1.849527 2.725933 -0.421278 8 7 0 -3.659715 3.572203 0.623202 9 7 0 8.633982 0.988774 -1.670960 10 6 0 -1.514323 -0.222079 -0.134163 11 6 0 -0.878580 -1.580391 0.289265 12 6 0 -1.368056 0.817729 1.004615 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819059 -2.561676 -0.885893 15 6 0 0.489749 -1.407747 0.898002 16 6 0 -3.943013 -0.807265 0.486958 17 6 0 -3.470917 -0.246533 -1.766915 18 6 0 2.659370 -0.983860 1.074636 19 6 0 -5.286036 -0.989774 0.207521 20 6 0 -4.810011 -0.418966 -2.100420 21 6 0 -3.204851 2.529821 1.300456 22 6 0 2.418027 -1.299664 2.383132 23 6 0 -5.695234 -0.787690 -1.101143 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799908 3.644695 -0.422043 26 6 0 5.152632 -0.726698 1.207165 27 6 0 3.991149 -0.017116 -0.786158 28 6 0 6.358189 -0.324403 0.655394 29 6 0 5.191281 0.386681 -1.349551 30 6 0 6.380410 0.235374 -0.627552 31 6 0 7.626699 0.651743 -1.204678 32 1 0 -1.529845 -1.997155 1.062294 33 1 0 -0.314031 1.082033 1.108788 34 1 0 -1.736527 0.429513 1.952990 35 1 0 -0.160765 -2.178927 -1.666567 36 1 0 -1.815334 -2.714737 -1.307434 37 1 0 -0.436302 -3.526752 -0.545865 38 1 0 -1.013353 1.183846 -1.365594 39 1 0 -2.758265 0.035201 -2.532150 40 1 0 -5.982871 -1.277161 0.984382 41 1 0 -5.163851 -0.271735 -3.113466 42 1 0 -3.614370 2.120758 2.212629 43 1 0 3.102977 -1.306436 3.217973 44 1 0 -2.867335 4.390608 -1.200741 45 1 0 5.153021 -1.174105 2.194798 46 1 0 3.064971 0.097303 -1.336587 47 1 0 7.281090 -0.447505 1.210431 48 1 0 5.211032 0.819436 -2.343296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073823 3.507972 6.083206 2.957139 0.000000 6 N 2.560102 5.326283 8.705929 3.094876 4.811670 7 N 5.960370 4.644532 6.400453 2.824263 1.353483 8 N 7.159501 4.716050 5.975882 4.772977 2.188156 9 N 9.347889 12.814696 15.748734 9.487326 11.060658 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106401 6.372676 2.392382 3.829940 12 C 3.663070 2.941149 6.368442 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113505 6.398381 2.824424 5.019545 15 C 1.744963 4.151477 7.839284 3.014368 4.312152 16 C 5.234455 1.352176 3.588390 3.734436 3.370179 17 C 6.251619 3.613560 3.610532 2.746044 3.612314 18 C 2.534284 6.247422 9.963241 4.362907 5.657019 19 C 6.542921 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134007 4.585646 21 C 5.943234 3.578997 5.813047 4.189303 1.340436 22 C 1.715500 6.006902 10.147413 5.110997 5.868544 23 C 7.498078 3.587400 1.341171 4.989564 4.889586 24 C 3.981524 7.622519 11.116113 5.149080 6.608062 25 C 7.097765 5.190468 6.301248 4.032668 2.089301 26 C 4.705410 8.724557 12.423110 6.530791 7.790337 27 C 4.969010 8.021651 11.040076 4.836450 6.611031 28 C 6.079410 9.992891 13.521961 7.446836 8.796383 29 C 6.287239 9.382890 12.256988 6.008547 7.766993 30 C 6.759309 10.289125 13.447377 7.223407 8.786689 31 C 8.190313 11.682050 14.707975 8.451898 10.025051 32 H 2.775151 2.359047 6.080667 3.304544 4.075624 33 H 3.333984 3.904390 7.419088 2.568971 2.075253 34 H 3.346756 2.317681 6.385989 3.352949 2.059646 35 H 4.388151 4.965054 6.944423 2.535069 5.202781 36 H 4.787438 3.922613 5.467320 3.117156 5.151433 37 H 3.827426 4.627286 7.092533 3.850671 5.928582 38 H 5.212747 4.584440 6.350308 0.972474 2.488642 39 H 6.458870 4.491710 4.493266 2.328815 3.846631 40 H 6.949304 2.570413 2.608443 5.836263 5.086039 41 H 8.353301 5.191075 2.597685 4.752875 5.390982 42 H 5.823624 3.155198 5.824961 4.845572 2.127998 43 H 2.452357 6.816066 11.106185 6.150546 6.684046 44 H 8.043675 6.192472 6.756520 4.633352 3.130160 45 H 4.439003 8.714944 12.667345 7.041110 8.082555 46 H 4.898494 7.388324 10.112009 3.882961 5.893253 47 H 6.779919 10.859152 14.518442 8.493548 9.732783 48 H 7.108315 9.846470 12.367446 6.149182 8.028229 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699691 12.769975 0.000000 10 C 3.203703 2.980868 4.424125 10.335183 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552061 2.430273 3.603374 10.355130 1.549004 13 C 4.652373 3.361869 4.203452 11.780951 1.536038 14 C 3.034609 5.407083 6.926123 10.128278 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509601 4.206075 4.390736 12.886550 2.574251 17 C 5.475980 3.643515 4.508996 12.168145 2.548477 18 C 1.379310 6.027477 7.803354 6.864806 4.411488 19 C 6.842474 5.100144 4.861003 14.184860 3.864185 20 C 6.815484 4.634045 4.966964 13.524315 3.842719 21 C 6.049928 2.199939 1.323682 12.302931 3.533974 22 C 2.314203 6.502474 7.985698 7.765997 4.791799 23 C 7.380763 5.253306 5.111298 14.450153 4.328392 24 C 2.458302 6.739512 8.670761 5.389313 5.516483 25 C 6.441071 1.321873 1.355381 11.804557 4.085039 26 C 3.736077 7.975131 9.822373 4.831795 6.819244 27 C 2.841585 6.463045 8.567685 4.832244 5.547732 28 C 4.873932 8.822152 10.749091 3.509357 7.912668 29 C 4.224170 7.477083 9.611422 3.509702 6.841994 30 C 5.069768 8.601006 10.653775 2.595168 7.923352 31 C 6.470883 9.732155 11.800566 1.160012 9.244882 32 H 3.327988 4.960922 5.978871 10.940285 2.140712 33 H 2.964879 2.720525 4.198850 9.370306 2.164795 34 H 3.992208 3.305066 3.917076 10.999693 2.197762 35 H 2.808715 5.334821 7.110640 9.347830 2.830130 36 H 4.068723 5.512471 6.830426 11.092176 2.771375 37 H 3.274930 6.411614 7.883671 10.194403 3.500355 38 H 3.769811 1.992223 4.082008 9.654138 1.934946 39 H 5.247358 3.538591 4.824857 11.464477 2.713655 40 H 7.577937 5.923274 5.389233 15.027897 4.725702 41 H 7.554948 5.217148 5.567852 13.930179 4.711450 42 H 6.376069 3.227750 2.152911 12.899061 3.925113 43 H 3.356780 7.350608 8.733152 7.730567 5.807935 44 H 7.162088 2.101104 2.150446 12.003078 4.923932 45 H 4.091019 8.431479 10.132209 5.633757 7.126282 46 H 2.472860 5.647988 7.819021 5.649815 4.745288 47 H 5.836532 9.803129 11.670651 3.492224 8.900452 48 H 4.856591 7.561770 9.750281 3.492464 7.155097 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492095 17 C 3.567528 3.638139 1.394850 3.628834 4.912950 18 C 3.672840 4.412572 5.890419 4.293326 2.217687 19 C 4.447603 4.387824 2.448954 4.860074 5.831909 20 C 4.745065 4.797678 2.438531 4.689774 6.168929 21 C 4.829895 2.528359 3.456519 6.032866 5.414470 22 C 3.915445 4.551712 6.182255 4.770527 2.436298 23 C 5.075604 5.073072 2.792454 5.193307 6.529553 24 C 4.941178 5.524735 7.021462 5.352907 3.586029 25 C 5.612395 3.475239 4.082851 6.531307 6.171834 26 C 6.160102 6.704152 8.326893 6.588560 4.722487 27 C 5.226340 5.711822 7.009542 5.442686 4.126748 28 C 7.354073 7.818010 9.424768 7.674232 5.972527 29 C 6.587739 6.982321 8.278097 6.710587 5.511431 30 C 7.538601 7.939889 9.404348 7.728039 6.302940 31 C 8.919308 9.263592 10.706116 9.042041 7.720026 32 H 1.093349 2.820120 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624785 34 H 2.746592 1.088989 2.863067 4.224716 3.073245 35 H 2.167668 4.191982 3.541145 1.090550 2.755885 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424406 2.713394 3.781111 3.754935 39 H 3.755494 3.879915 2.130493 3.635169 4.939397 40 H 5.160321 5.068086 3.424301 5.640289 6.474513 41 H 5.626251 5.705575 3.422498 5.392878 7.024642 42 H 4.988223 2.864107 3.753018 6.272144 5.569774 43 H 4.950271 5.422284 7.181830 5.813752 3.495924 44 H 6.467463 4.458351 4.880811 7.254572 7.021087 45 H 6.338481 6.921588 8.607566 6.861614 4.845861 46 H 4.583628 5.064777 6.148611 4.728528 3.726973 47 H 8.289282 8.743620 10.415966 8.629989 6.866002 48 H 7.054992 7.381931 8.513972 7.065262 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796946 0.000000 19 C 1.383873 2.783067 7.992585 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513233 4.145805 6.840033 4.232422 4.778896 22 C 6.655882 7.280909 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900961 7.770101 1.475710 9.254448 9.142930 25 C 4.685394 4.171401 7.312133 5.296743 4.834336 26 C 9.124470 9.134621 2.509990 10.489723 10.501860 27 C 8.074410 7.529737 2.484105 9.380812 8.907816 28 C 10.313888 10.123485 3.780464 11.671816 11.503570 29 C 9.393275 8.695334 3.763727 10.681446 10.061745 30 C 10.435627 9.928697 4.269674 11.760285 11.305884 31 C 11.783402 11.148097 5.704807 13.093037 12.514812 32 H 2.751405 3.851864 4.310040 3.981762 4.822129 33 H 4.138312 4.472212 3.620801 5.461273 5.724146 34 H 2.923602 4.159668 4.700324 4.202386 5.157165 35 H 4.563390 3.834230 4.110419 5.585221 4.990108 36 H 3.374213 3.007342 5.356601 4.161293 3.855837 37 H 4.556243 4.632460 4.321517 5.524832 5.586081 38 H 3.997421 2.871700 4.913509 5.045308 4.186118 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414566 4.632646 7.091791 4.060829 5.146080 43 H 7.573215 8.317967 2.212405 8.918444 9.575400 44 H 5.569855 4.710407 8.037830 6.064802 5.264543 45 H 9.262242 9.535610 2.740301 10.628131 10.875713 46 H 7.297630 6.559057 2.673466 8.561853 7.928764 47 H 11.253147 11.158433 4.654719 12.618738 12.536238 48 H 9.718695 8.766113 4.630886 10.953006 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793283 8.844619 0.000000 24 C 7.844301 2.537824 9.783696 0.000000 25 C 2.091393 7.716381 5.337614 8.016569 0.000000 26 C 8.970014 3.031378 11.090906 1.400558 9.219886 27 C 7.913486 3.763514 9.722089 1.400302 7.723982 28 C 10.000722 4.411473 12.189547 2.421720 10.039191 29 C 9.061492 4.946476 10.952491 2.422072 8.679519 30 C 10.042855 5.207787 12.128154 2.794146 9.795099 31 C 11.274988 6.618960 13.399872 4.229302 10.875864 32 H 4.832793 4.220995 4.847033 5.694017 5.970493 33 H 3.238776 3.841949 6.110400 4.619018 3.884619 34 H 2.644441 4.520553 5.145937 5.959120 4.136297 35 H 6.343658 4.880916 5.734596 4.919093 6.513716 36 H 6.019738 5.791724 4.337013 6.413597 6.495820 37 H 6.910560 4.656838 5.955430 5.393360 7.551928 38 H 3.704340 5.656424 5.086933 5.589527 3.183998 39 H 4.594719 7.261946 3.369083 7.390192 4.181236 40 H 4.723390 8.516577 2.161418 9.974075 6.027764 41 H 5.582929 9.420939 2.144300 9.812205 5.307580 42 H 1.080323 6.936725 4.875463 8.215129 3.150750 43 H 7.627741 1.079889 9.814905 2.942624 8.521001 44 H 3.135670 8.553267 5.900991 8.606399 1.080418 45 H 9.185475 2.744345 11.344478 2.162237 9.660113 46 H 7.223697 4.025713 8.807941 2.146646 6.914997 47 H 10.900804 5.074523 13.184994 3.404343 11.001709 48 H 9.328956 5.884776 11.093801 3.405026 8.709102 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758958 4.830479 6.833897 6.069219 6.967586 34 H 7.025211 6.364643 8.232653 7.674838 8.519481 35 H 6.212849 4.763081 7.164323 5.943672 7.049495 36 H 7.669945 6.423717 8.739158 7.662456 8.737026 37 H 6.492272 5.654874 7.606784 6.901490 7.786387 38 H 6.949003 5.179102 7.790946 6.255655 7.490797 39 H 8.783237 6.971787 9.664341 8.044710 9.337181 40 H 11.151325 10.208016 12.382154 11.535913 12.559331 41 H 11.193956 9.449615 12.122890 10.524907 11.819767 42 H 9.272501 8.450275 10.385361 9.655860 10.560158 43 H 2.929254 4.299332 4.257652 5.299994 5.282689 44 H 9.813496 8.163254 10.525534 8.999716 10.154571 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282057 3.310855 0.000000 34 H 9.883838 2.593218 1.778188 0.000000 35 H 8.298833 3.058448 4.284851 4.731615 0.000000 36 H 10.024756 2.492396 4.744207 4.530219 1.775857 37 H 9.105264 2.474202 4.898338 4.856634 1.774408 38 H 8.657917 4.034869 2.573321 3.479223 3.482203 39 H 10.487601 4.308076 4.508499 4.616916 3.521165 40 H 13.918801 4.511530 6.141418 4.677860 6.460467 41 H 12.965124 5.798279 6.571214 6.156888 5.546329 42 H 11.840507 4.756650 3.631755 2.540475 6.742613 43 H 6.622565 5.156267 4.672193 5.294762 5.939022 44 H 11.140192 6.907512 4.774929 5.187968 7.120485 45 H 4.583584 6.827934 6.013172 7.077849 6.645008 46 H 4.597191 5.590502 4.285698 5.829756 3.961752 47 H 2.675920 8.947398 7.748270 9.090543 8.164321 48 H 2.675821 8.060437 6.520135 8.177939 6.189050 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154554 4.693010 2.392688 0.000000 40 H 4.968642 6.177923 6.022876 4.948371 0.000000 41 H 4.521346 6.287879 4.732906 2.493788 4.298143 42 H 6.245749 7.042994 4.521810 5.253131 4.320212 43 H 6.830257 5.623413 6.644905 8.319739 9.356410 44 H 7.183594 8.308030 3.707795 4.555668 6.826779 45 H 7.949664 6.654826 7.500700 9.294886 11.201956 46 H 5.632566 5.100777 4.220680 5.945023 9.441370 47 H 9.706952 8.492613 8.837137 10.725137 13.291805 48 H 7.933045 7.349318 6.311233 8.010017 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040877 0.000000 43 H 10.464137 7.607833 0.000000 44 H 5.538044 4.166698 9.360874 0.000000 45 H 11.637430 9.366087 2.295011 10.335465 0.000000 46 H 8.426564 7.829744 4.766124 7.324150 4.295011 47 H 13.175869 11.238835 4.714298 11.498331 2.454710 48 H 10.460497 10.016866 6.315927 8.906105 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556666226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135521308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000515 -0.000003486 -0.000002393 2 9 0.000000387 -0.000002315 -0.000000363 3 9 -0.000000455 0.000002055 0.000000462 4 8 -0.000000377 0.000001742 0.000000541 5 7 0.000000074 -0.000000912 0.000003425 6 7 0.000000005 -0.000000521 -0.000001571 7 7 0.000000021 0.000000609 0.000004114 8 7 0.000000313 -0.000000869 0.000005656 9 7 -0.000000468 0.000001928 -0.000000574 10 6 -0.000000013 0.000000129 0.000000324 11 6 0.000000072 -0.000000438 -0.000001796 12 6 0.000000280 -0.000001358 0.000001431 13 6 -0.000000126 0.000000683 0.000000217 14 6 -0.000000308 0.000001184 -0.000003128 15 6 0.000000218 -0.000001200 -0.000001885 16 6 0.000000268 -0.000000531 0.000000021 17 6 -0.000000440 0.000002477 0.000000569 18 6 0.000000239 -0.000001427 -0.000001764 19 6 -0.000000185 -0.000000155 -0.000000115 20 6 -0.000000487 0.000002915 0.000000694 21 6 0.000000479 -0.000001707 0.000004350 22 6 0.000000599 -0.000003385 -0.000002232 23 6 -0.000000095 0.000001591 0.000000587 24 6 0.000000130 -0.000000869 -0.000001626 25 6 0.000000030 0.000000665 0.000005778 26 6 0.000000274 -0.000001742 -0.000002147 27 6 -0.000000179 0.000000901 -0.000000867 28 6 0.000000071 -0.000001113 -0.000001891 29 6 -0.000000282 0.000001594 -0.000000514 30 6 -0.000000154 0.000000614 -0.000001061 31 6 -0.000000100 0.000001415 -0.000000883 32 1 0.000000216 -0.000001471 -0.000002167 33 1 0.000000316 -0.000001486 0.000001646 34 1 0.000000455 -0.000002585 0.000001104 35 1 -0.000000462 0.000002211 -0.000002753 36 1 -0.000000408 0.000001765 -0.000003115 37 1 -0.000000217 0.000000711 -0.000004537 38 1 -0.000000234 0.000001861 0.000001953 39 1 -0.000000571 0.000003456 0.000000837 40 1 0.000000247 -0.000001181 -0.000000146 41 1 -0.000000745 0.000004306 0.000000997 42 1 0.000000545 -0.000002883 0.000003862 43 1 0.000000760 -0.000004458 -0.000002391 44 1 -0.000000165 0.000001656 0.000006711 45 1 0.000000496 -0.000003184 -0.000002652 46 1 -0.000000303 0.000001703 -0.000000469 47 1 0.000000295 -0.000001898 -0.000002218 48 1 -0.000000530 0.000003004 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000046 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= -2.50D-11 DEPred=-1.53D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00318 0.00361 0.00488 0.00609 Eigenvalues --- 0.00886 0.00948 0.01179 0.01449 0.01501 Eigenvalues --- 0.01707 0.01864 0.01944 0.02098 0.02105 Eigenvalues --- 0.02147 0.02161 0.02176 0.02197 0.02205 Eigenvalues --- 0.02213 0.02216 0.02227 0.02246 0.02253 Eigenvalues --- 0.02271 0.02279 0.02289 0.02332 0.02484 Eigenvalues --- 0.02513 0.02632 0.02782 0.03103 0.03923 Eigenvalues --- 0.04947 0.05173 0.05266 0.05572 0.05610 Eigenvalues --- 0.05691 0.06061 0.06416 0.06548 0.07023 Eigenvalues --- 0.07767 0.08377 0.08512 0.09338 0.12270 Eigenvalues --- 0.14612 0.15264 0.15506 0.15943 0.15969 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16029 0.16078 0.16147 0.16442 0.17063 Eigenvalues --- 0.17502 0.19579 0.20534 0.21974 0.22226 Eigenvalues --- 0.22853 0.22954 0.23307 0.23874 0.24069 Eigenvalues --- 0.24180 0.24768 0.24853 0.25000 0.25155 Eigenvalues --- 0.25336 0.25867 0.26064 0.26537 0.27296 Eigenvalues --- 0.28448 0.29038 0.29666 0.30730 0.31975 Eigenvalues --- 0.32582 0.32858 0.33384 0.34512 0.34517 Eigenvalues --- 0.34585 0.34666 0.34803 0.34935 0.35118 Eigenvalues --- 0.35470 0.35489 0.35552 0.35588 0.35657 Eigenvalues --- 0.35738 0.35799 0.36005 0.36065 0.36226 Eigenvalues --- 0.36324 0.40132 0.41676 0.42070 0.42617 Eigenvalues --- 0.43248 0.43650 0.44201 0.46007 0.46328 Eigenvalues --- 0.46565 0.46883 0.47572 0.47764 0.47870 Eigenvalues --- 0.48404 0.49056 0.50009 0.50259 0.52244 Eigenvalues --- 0.52495 0.53573 0.55006 0.56422 0.61201 Eigenvalues --- 0.64640 0.65589 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.36027294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60032375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84359 -0.00000 0.00000 0.00000 0.00000 -2.84358 D6 -0.75781 0.00000 0.00000 0.00000 0.00000 -0.75781 D7 1.35526 0.00000 0.00000 0.00000 0.00000 1.35527 D8 3.03749 -0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D11 1.05868 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.809100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700292 2.596330 2 9 0 -3.549655 -1.001975 1.765928 3 9 0 -6.991696 -0.957354 -1.399706 4 8 0 -0.814813 0.237163 -1.265049 5 7 0 -2.120097 2.019280 0.700899 6 7 0 1.556020 -1.052321 0.249758 7 7 0 -1.849517 2.725927 -0.421310 8 7 0 -3.659707 3.572207 0.623157 9 7 0 8.633976 0.988803 -1.670943 10 6 0 -1.514322 -0.222084 -0.134166 11 6 0 -0.878582 -1.580394 0.289273 12 6 0 -1.368050 0.817736 1.004601 13 6 0 -2.998792 -0.433059 -0.467714 14 6 0 -0.819063 -2.561689 -0.885877 15 6 0 0.489749 -1.407748 0.898009 16 6 0 -3.943011 -0.807261 0.486968 17 6 0 -3.470921 -0.246546 -1.766911 18 6 0 2.659370 -0.983863 1.074638 19 6 0 -5.286036 -0.989770 0.207537 20 6 0 -4.810017 -0.418979 -2.100410 21 6 0 -3.204845 2.529832 1.300423 22 6 0 2.418030 -1.299671 2.383135 23 6 0 -5.695237 -0.787694 -1.101127 24 6 0 3.954492 -0.573913 0.498166 25 6 0 -2.799898 3.644688 -0.422086 26 6 0 5.152640 -0.726773 1.207135 27 6 0 3.991136 -0.017033 -0.786119 28 6 0 6.358196 -0.324471 0.655368 29 6 0 5.191267 0.386772 -1.349509 30 6 0 6.380406 0.235389 -0.627542 31 6 0 7.626694 0.651765 -1.204664 32 1 0 -1.529846 -1.997151 1.062306 33 1 0 -0.314025 1.082038 1.108770 34 1 0 -1.736522 0.429530 1.952981 35 1 0 -0.160769 -2.178947 -1.666554 36 1 0 -1.815339 -2.714751 -1.307416 37 1 0 -0.436308 -3.526762 -0.545841 38 1 0 -1.013351 1.183829 -1.365610 39 1 0 -2.758271 0.035181 -2.532150 40 1 0 -5.982868 -1.277149 0.984402 41 1 0 -5.163860 -0.271755 -3.113455 42 1 0 -3.614366 2.120778 2.212599 43 1 0 3.102984 -1.306443 3.217972 44 1 0 -2.867323 4.390593 -1.200791 45 1 0 5.153036 -1.174249 2.194738 46 1 0 3.064949 0.097444 -1.336523 47 1 0 7.281105 -0.447634 1.210378 48 1 0 5.211009 0.819592 -2.343226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599512 4.266339 6.292765 0.000000 5 N 5.073838 3.507976 6.083204 2.957137 0.000000 6 N 2.560103 5.326277 8.705929 3.094876 4.811662 7 N 5.960384 4.644538 6.400455 2.824262 1.353484 8 N 7.159518 4.716054 5.975872 4.772972 2.188156 9 N 9.347886 12.814685 15.748737 9.487325 11.060633 10 C 3.850953 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106398 6.372676 2.392383 3.829940 12 C 3.663084 2.941150 6.368440 2.407166 1.449661 13 C 5.014994 2.369867 4.133616 2.419650 2.855122 14 C 3.920807 4.113503 6.398383 2.824422 5.019544 15 C 1.744963 4.151472 7.839283 3.014371 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251623 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247416 9.963240 4.362911 5.657018 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585642 21 C 5.943251 3.579001 5.813037 4.189300 1.340436 22 C 1.715501 6.006899 10.147414 5.111005 5.868556 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622511 11.116113 5.149082 6.608054 25 C 7.097780 5.190474 6.301246 4.032664 2.089301 26 C 4.705410 8.724559 12.423111 6.530801 7.790365 27 C 4.969006 8.021632 11.040077 4.836438 6.610973 28 C 6.079410 9.992891 13.521963 7.446844 8.796402 29 C 6.287235 9.382872 12.256989 6.008537 7.766936 30 C 6.759307 10.289115 13.447378 7.223406 8.786670 31 C 8.190310 11.682040 14.707978 8.451898 10.025029 32 H 2.775149 2.359044 6.080665 3.304544 4.075625 33 H 3.334001 3.904390 7.419087 2.568973 2.075253 34 H 3.346771 2.317681 6.385985 3.352949 2.059646 35 H 4.388147 4.965052 6.944426 2.535067 5.202779 36 H 4.787433 3.922613 5.467324 3.117153 5.151432 37 H 3.827416 4.627284 7.092535 3.850669 5.928582 38 H 5.212757 4.584441 6.350310 0.972474 2.488639 39 H 6.458875 4.491709 4.493266 2.328814 3.846625 40 H 6.949301 2.570413 2.608443 5.836263 5.086041 41 H 8.353303 5.191075 2.597685 4.752875 5.390977 42 H 5.823641 3.155200 5.824946 4.845569 2.127998 43 H 2.452359 6.816065 11.106186 6.150555 6.684060 44 H 8.043690 6.192478 6.756519 4.633348 3.130160 45 H 4.439004 8.714952 12.667343 7.041124 8.082613 46 H 4.898489 7.388296 10.112008 3.882935 5.893153 47 H 6.779919 10.859157 14.518443 8.493561 9.732822 48 H 7.108311 9.846445 12.367448 6.149164 8.028142 6 7 8 9 10 6 N 0.000000 7 N 5.130611 0.000000 8 N 6.980651 2.254749 0.000000 9 N 7.612670 10.699664 12.769946 0.000000 10 C 3.203700 2.980868 4.424122 10.335177 0.000000 11 C 2.491527 4.471246 5.864761 10.046491 1.558355 12 C 3.552054 2.430273 3.603373 10.355112 1.549004 13 C 4.652371 3.361871 4.203446 11.780948 1.536038 14 C 3.034613 5.407082 6.926118 10.128291 2.553860 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509598 4.206079 4.390734 12.886545 2.574251 17 C 5.475981 3.643514 4.508984 12.168149 2.548477 18 C 1.379310 6.027476 7.803355 6.864805 4.411488 19 C 6.842472 5.100148 4.860999 14.184857 3.864185 20 C 6.815485 4.634045 4.966951 13.524320 3.842719 21 C 6.049921 2.199939 1.323682 12.302905 3.533972 22 C 2.314204 6.502484 7.985712 7.765993 4.791805 23 C 7.380762 5.253308 5.111289 14.450155 4.328392 24 C 2.458302 6.739503 8.670753 5.389313 5.516481 25 C 6.441063 1.321873 1.355381 11.804527 4.085038 26 C 3.736071 7.975159 9.822409 4.831795 6.819251 27 C 2.841593 6.462982 8.567620 4.832244 5.547717 28 C 4.873928 8.822171 10.749117 3.509357 7.912673 29 C 4.224176 7.477020 9.611355 3.509702 6.841980 30 C 5.069769 8.600985 10.653754 2.595168 7.923348 31 C 6.470884 9.732130 11.800540 1.160012 9.244877 32 H 3.327989 4.960924 5.978871 10.940286 2.140712 33 H 2.964870 2.720524 4.198851 9.370284 2.164795 34 H 3.992203 3.305066 3.917076 10.999675 2.197761 35 H 2.808719 5.334818 7.110634 9.347845 2.830129 36 H 4.068726 5.512470 6.830420 11.092189 2.771374 37 H 3.274936 6.411613 7.883667 10.194422 3.500355 38 H 3.769807 1.992221 4.082003 9.654128 1.934946 39 H 5.247360 3.538587 4.824843 11.464483 2.713655 40 H 7.577934 5.923279 5.389232 15.027891 4.725702 41 H 7.554951 5.217146 5.567835 13.930188 4.711450 42 H 6.376064 3.227751 2.152911 12.899037 3.925110 43 H 3.356780 7.350622 8.733171 7.730558 5.807941 44 H 7.162079 2.101104 2.150446 12.003046 4.923931 45 H 4.091007 8.431537 10.132282 5.633758 7.126295 46 H 2.472876 5.647877 7.818908 5.649816 4.745260 47 H 5.836526 9.803170 11.670703 3.492224 8.900461 48 H 4.856600 7.561673 9.750175 3.492463 7.155076 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836896 4.492093 17 C 3.567529 3.638137 1.394850 3.628837 4.912951 18 C 3.672839 4.412570 5.890419 4.293326 2.217686 19 C 4.447602 4.387824 2.448954 4.860075 5.831907 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829894 2.528359 3.456514 6.032864 5.414471 22 C 3.915445 4.551722 6.182258 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524728 7.021461 5.352911 3.586028 25 C 5.612394 3.475239 4.082850 6.531304 6.171834 26 C 6.160095 6.704172 8.326898 6.588539 4.722482 27 C 5.226348 5.711777 7.009533 5.442723 4.126752 28 C 7.354068 7.818023 9.424772 7.674218 5.972523 29 C 6.587747 6.982278 8.278089 6.710622 5.511434 30 C 7.538602 7.939874 9.404346 7.728049 6.302939 31 C 8.919310 9.263575 10.706114 9.042053 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624786 34 H 2.746594 1.088989 2.863066 4.224717 3.073245 35 H 2.167667 4.191981 3.541146 1.090550 2.755885 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781110 3.754936 39 H 3.755495 3.879912 2.130492 3.635172 4.939399 40 H 5.160320 5.068085 3.424301 5.640289 6.474510 41 H 5.626252 5.705572 3.422498 5.392881 7.024644 42 H 4.988223 2.864107 3.753010 6.272142 5.569775 43 H 4.950272 5.422296 7.181834 5.813748 3.495925 44 H 6.467462 4.458350 4.880810 7.254569 7.021086 45 H 6.338467 6.921632 8.607573 6.861570 4.845851 46 H 4.583644 5.064698 6.148595 4.728596 3.726981 47 H 8.289274 8.743649 10.415972 8.629962 6.865997 48 H 7.055005 7.381868 8.513960 7.065316 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796949 0.000000 19 C 1.383873 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513230 4.145794 6.840033 4.232417 4.778884 22 C 6.655882 7.280913 1.367531 8.011360 8.551167 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900958 7.770103 1.475710 9.254445 9.142933 25 C 4.685396 4.171395 7.312132 5.296745 4.834330 26 C 9.124472 9.134625 2.509989 10.489724 10.501863 27 C 8.074398 7.529736 2.484105 9.380804 8.907818 28 C 10.313889 10.123490 3.780463 11.671817 11.503574 29 C 9.393264 8.695333 3.763726 10.681439 10.061748 30 C 10.435622 9.928700 4.269672 11.760282 11.305888 31 C 11.783397 11.148100 5.704806 13.093034 12.514816 32 H 2.751403 3.851864 4.310039 3.981759 4.822128 33 H 4.138312 4.472211 3.620800 5.461272 5.724144 34 H 2.923600 4.159665 4.700323 4.202384 5.157161 35 H 4.563391 3.834234 4.110419 5.585223 4.990112 36 H 3.374214 3.007344 5.356602 4.161295 3.855840 37 H 4.556243 4.632462 4.321517 5.524832 5.586083 38 H 3.997423 2.871701 4.913510 5.045310 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414560 4.632634 7.091792 4.060820 5.146066 43 H 7.573217 8.317972 2.212404 8.918444 9.575404 44 H 5.569858 4.710402 8.037830 6.064805 5.264538 45 H 9.262248 9.535614 2.740299 10.628133 10.875714 46 H 7.297611 6.559052 2.673466 8.561840 7.928765 47 H 11.253152 11.158439 4.654718 12.618741 12.536242 48 H 9.718679 8.766111 4.630886 10.952996 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793274 8.844620 0.000000 24 C 7.844294 2.537823 9.783696 0.000000 25 C 2.091393 7.716393 5.337612 8.016561 0.000000 26 C 8.970046 3.031382 11.090907 1.400558 9.219919 27 C 7.913427 3.763507 9.722087 1.400302 7.723916 28 C 10.000745 4.411474 12.189549 2.421720 10.039214 29 C 9.061431 4.946469 10.952490 2.422072 8.679450 30 C 10.042836 5.207783 12.128155 2.794145 9.795076 31 C 11.274964 6.618956 13.399873 4.229301 10.875837 32 H 4.832793 4.220994 4.847031 5.694017 5.970494 33 H 3.238777 3.841961 6.110399 4.619010 3.884619 34 H 2.644441 4.520561 5.145933 5.959113 4.136297 35 H 6.343654 4.880913 5.734599 4.919098 6.513711 36 H 6.019734 5.791721 4.337016 6.413600 6.495817 37 H 6.910558 4.656831 5.955432 5.393365 7.551925 38 H 3.704336 5.656433 5.086935 5.589524 3.183994 39 H 4.594707 7.261952 3.369083 7.390197 4.181226 40 H 4.723387 8.516575 2.161418 9.974071 6.027768 41 H 5.582916 9.420944 2.144300 9.812210 5.307571 42 H 1.080323 6.936739 4.875450 8.215123 3.150750 43 H 7.627758 1.079889 9.814907 2.942620 8.521017 44 H 3.135670 8.553280 5.900990 8.606390 1.080418 45 H 9.185542 2.744354 11.344478 2.162237 9.660180 46 H 7.223594 4.025703 8.807937 2.146646 6.914880 47 H 10.900851 5.074527 13.184997 3.404342 11.001757 48 H 9.328863 5.884768 11.093799 3.405026 8.708994 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149698 8.073702 7.528168 8.391181 33 H 5.758984 4.830422 6.833914 6.069166 6.967568 34 H 7.025231 6.364601 8.232665 7.674798 8.519467 35 H 6.212827 4.763124 7.164308 5.943713 7.049506 36 H 7.669925 6.423752 8.739144 7.662490 8.737036 37 H 6.492241 5.654926 7.606763 6.901538 7.786401 38 H 6.949018 5.179070 7.790958 6.255625 7.490789 39 H 8.783242 6.971790 9.664347 8.044714 9.337186 40 H 11.151325 10.208006 12.382153 11.535903 12.559326 41 H 11.193959 9.449621 12.122895 10.524915 11.819774 42 H 9.272534 8.450219 10.385384 9.655804 10.560140 43 H 2.929262 4.299318 4.257654 5.299980 5.282682 44 H 9.813530 8.163185 10.525558 8.999644 10.154548 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282037 3.310858 0.000000 34 H 9.883821 2.593221 1.778188 0.000000 35 H 8.298846 3.058448 4.284849 4.731615 0.000000 36 H 10.024768 2.492396 4.744207 4.530221 1.775857 37 H 9.105280 2.474202 4.898339 4.856636 1.774408 38 H 8.657908 4.034870 2.573320 3.479222 3.482201 39 H 10.487607 4.308076 4.508498 4.616913 3.521169 40 H 13.918796 4.511526 6.141417 4.677857 6.460468 41 H 12.965132 5.798279 6.571213 6.156884 5.546335 42 H 11.840486 4.756651 3.631758 2.540476 6.742610 43 H 6.622556 5.156267 4.672207 5.294773 5.939019 44 H 11.140164 6.907512 4.774929 5.187968 7.120479 45 H 4.583585 6.827920 6.013228 7.077892 6.644962 46 H 4.597192 5.590515 4.285598 5.829686 3.961835 47 H 2.675919 8.947390 7.748304 9.090570 8.164293 48 H 2.675822 8.060448 6.520058 8.177880 6.189113 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816084 0.000000 39 H 3.154555 4.693013 2.392688 0.000000 40 H 4.968644 6.177923 6.022879 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245745 7.042993 4.521806 5.253119 4.320205 43 H 6.830254 5.623406 6.644914 8.319746 9.356409 44 H 7.183589 8.308027 3.707792 4.555659 6.826785 45 H 7.949622 6.654762 7.500729 9.294890 11.201957 46 H 5.632629 5.100867 4.220617 5.945023 9.441355 47 H 9.706926 8.492573 8.837159 10.725144 13.291807 48 H 7.933099 7.349393 6.311185 8.010020 11.864751 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464142 7.607851 0.000000 44 H 5.538037 4.166698 9.360890 0.000000 45 H 11.637429 9.366154 2.295038 10.335533 0.000000 46 H 8.426571 7.829648 4.766107 7.324030 4.295010 47 H 13.175873 11.238882 4.714307 11.498382 2.454712 48 H 10.460507 10.016779 6.315910 8.905990 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560110133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138965004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2804 2606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000593 -0.000003601 -0.000002359 2 9 0.000000414 -0.000002295 -0.000000354 3 9 -0.000000404 0.000002051 0.000000476 4 8 -0.000000292 0.000001693 0.000000620 5 7 0.000000092 -0.000000816 0.000003381 6 7 -0.000000067 -0.000000380 -0.000001629 7 7 0.000000025 0.000000579 0.000004241 8 7 0.000000302 -0.000000741 0.000005881 9 7 -0.000000418 0.000001932 -0.000000575 10 6 -0.000000044 0.000000137 0.000000210 11 6 -0.000000024 -0.000000249 -0.000001797 12 6 0.000000319 -0.000001412 0.000001502 13 6 -0.000000146 0.000000667 0.000000289 14 6 -0.000000262 0.000001165 -0.000003140 15 6 0.000000278 -0.000001286 -0.000001959 16 6 0.000000200 -0.000000546 -0.000000089 17 6 -0.000000441 0.000002454 0.000000599 18 6 0.000000322 -0.000001590 -0.000001815 19 6 -0.000000086 -0.000000162 -0.000000032 20 6 -0.000000475 0.000002931 0.000000691 21 6 0.000000431 -0.000001744 0.000004244 22 6 0.000000513 -0.000003307 -0.000002194 23 6 -0.000000209 0.000001607 0.000000513 24 6 0.000000090 -0.000000833 -0.000001600 25 6 0.000000007 0.000000552 0.000005631 26 6 0.000000269 -0.000001825 -0.000002108 27 6 -0.000000205 0.000000912 -0.000000816 28 6 0.000000098 -0.000001108 -0.000001808 29 6 -0.000000264 0.000001610 -0.000000598 30 6 -0.000000130 0.000000630 -0.000001095 31 6 -0.000000162 0.000001412 -0.000000882 32 1 0.000000204 -0.000001420 -0.000002181 33 1 0.000000307 -0.000001518 0.000001655 34 1 0.000000477 -0.000002613 0.000001114 35 1 -0.000000463 0.000002201 -0.000002756 36 1 -0.000000382 0.000001773 -0.000003094 37 1 -0.000000216 0.000000700 -0.000004526 38 1 -0.000000255 0.000001856 0.000001943 39 1 -0.000000594 0.000003450 0.000000832 40 1 0.000000228 -0.000001182 -0.000000158 41 1 -0.000000741 0.000004305 0.000000987 42 1 0.000000591 -0.000002882 0.000003811 43 1 0.000000728 -0.000004434 -0.000002365 44 1 -0.000000158 0.000001687 0.000006702 45 1 0.000000498 -0.000003087 -0.000002659 46 1 -0.000000313 0.000001639 -0.000000508 47 1 0.000000289 -0.000001846 -0.000002190 48 1 -0.000000524 0.000002935 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000038 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= 3.18D-11 DEPred=-1.81D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00200 0.00316 0.00356 0.00486 0.00612 Eigenvalues --- 0.00888 0.00942 0.01184 0.01462 0.01498 Eigenvalues --- 0.01702 0.01860 0.01945 0.02096 0.02105 Eigenvalues --- 0.02148 0.02164 0.02176 0.02197 0.02205 Eigenvalues --- 0.02212 0.02215 0.02226 0.02248 0.02255 Eigenvalues --- 0.02273 0.02281 0.02289 0.02333 0.02482 Eigenvalues --- 0.02513 0.02634 0.02781 0.03092 0.03921 Eigenvalues --- 0.04954 0.05173 0.05263 0.05579 0.05610 Eigenvalues --- 0.05688 0.06049 0.06406 0.06537 0.07017 Eigenvalues --- 0.07764 0.08338 0.08437 0.09332 0.12275 Eigenvalues --- 0.14546 0.15254 0.15482 0.15920 0.15973 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16007 Eigenvalues --- 0.16029 0.16076 0.16140 0.16457 0.17063 Eigenvalues --- 0.17500 0.19632 0.20399 0.21974 0.22194 Eigenvalues --- 0.22843 0.22904 0.23281 0.23890 0.24037 Eigenvalues --- 0.24164 0.24748 0.24865 0.24997 0.25157 Eigenvalues --- 0.25339 0.25859 0.26040 0.26546 0.27315 Eigenvalues --- 0.28473 0.29020 0.29676 0.30553 0.31938 Eigenvalues --- 0.32566 0.32727 0.33453 0.34512 0.34517 Eigenvalues --- 0.34571 0.34661 0.34829 0.34890 0.35114 Eigenvalues --- 0.35454 0.35489 0.35548 0.35591 0.35657 Eigenvalues --- 0.35737 0.35802 0.36005 0.36062 0.36186 Eigenvalues --- 0.36380 0.40124 0.41580 0.42076 0.42623 Eigenvalues --- 0.43171 0.43644 0.44141 0.46005 0.46275 Eigenvalues --- 0.46562 0.46864 0.47571 0.47756 0.47853 Eigenvalues --- 0.48416 0.49109 0.49869 0.50254 0.52216 Eigenvalues --- 0.52476 0.53565 0.54996 0.56396 0.61257 Eigenvalues --- 0.64613 0.65814 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.73063904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00491980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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 0.000309 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.390252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700286 2.596325 2 9 0 -3.549662 -1.001986 1.765917 3 9 0 -6.991690 -0.957351 -1.399729 4 8 0 -0.814811 0.237183 -1.265039 5 7 0 -2.120106 2.019276 0.700927 6 7 0 1.556022 -1.052320 0.249753 7 7 0 -1.849529 2.725936 -0.421275 8 7 0 -3.659722 3.572198 0.623202 9 7 0 8.633984 0.988769 -1.670962 10 6 0 -1.514323 -0.222077 -0.134163 11 6 0 -0.878580 -1.580389 0.289265 12 6 0 -1.368056 0.817731 1.004616 13 6 0 -2.998791 -0.433052 -0.467717 14 6 0 -0.819058 -2.561674 -0.885894 15 6 0 0.489750 -1.407745 0.898002 16 6 0 -3.943013 -0.807264 0.486958 17 6 0 -3.470916 -0.246532 -1.766915 18 6 0 2.659371 -0.983859 1.074636 19 6 0 -5.286036 -0.989774 0.207520 20 6 0 -4.810010 -0.418966 -2.100421 21 6 0 -3.204856 2.529818 1.300456 22 6 0 2.418027 -1.299663 2.383132 23 6 0 -5.695233 -0.787690 -1.101144 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799914 3.644694 -0.422041 26 6 0 5.152633 -0.726696 1.207165 27 6 0 3.991151 -0.017120 -0.786159 28 6 0 6.358190 -0.324402 0.655394 29 6 0 5.191283 0.386676 -1.349553 30 6 0 6.380412 0.235371 -0.627553 31 6 0 7.626700 0.651739 -1.204680 32 1 0 -1.529844 -1.997154 1.062293 33 1 0 -0.314032 1.082035 1.108789 34 1 0 -1.736526 0.429514 1.952991 35 1 0 -0.160763 -2.178925 -1.666567 36 1 0 -1.815333 -2.714735 -1.307435 37 1 0 -0.436301 -3.526749 -0.545866 38 1 0 -1.013354 1.183848 -1.365593 39 1 0 -2.758264 0.035203 -2.532150 40 1 0 -5.982871 -1.277161 0.984380 41 1 0 -5.163849 -0.271734 -3.113467 42 1 0 -3.614375 2.120751 2.212628 43 1 0 3.102978 -1.306435 3.217973 44 1 0 -2.867342 4.390607 -1.200738 45 1 0 5.153021 -1.174100 2.194800 46 1 0 3.064972 0.097298 -1.336589 47 1 0 7.281090 -0.447503 1.210433 48 1 0 5.211034 0.819428 -2.343299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073823 3.507971 6.083206 2.957139 0.000000 6 N 2.560102 5.326284 8.705929 3.094877 4.811671 7 N 5.960370 4.644531 6.400453 2.824265 1.353483 8 N 7.159501 4.716044 5.975875 4.772976 2.188156 9 N 9.347889 12.814697 15.748734 9.487327 11.060662 10 C 3.850946 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106402 6.372675 2.392382 3.829940 12 C 3.663070 2.941148 6.368442 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113506 6.398380 2.824424 5.019545 15 C 1.744963 4.151477 7.839284 3.014368 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370178 17 C 6.251619 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247422 9.963241 4.362907 5.657020 19 C 6.542921 2.333184 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134006 4.585646 21 C 5.943234 3.578992 5.813042 4.189302 1.340437 22 C 1.715500 6.006903 10.147414 5.110997 5.868545 23 C 7.498078 3.587400 1.341171 4.989564 4.889586 24 C 3.981524 7.622520 11.116113 5.149080 6.608065 25 C 7.097765 5.190464 6.301244 4.032668 2.089301 26 C 4.705409 8.724558 12.423110 6.530791 7.790338 27 C 4.969010 8.021653 11.040077 4.836451 6.611036 28 C 6.079410 9.992893 13.521962 7.446837 8.796386 29 C 6.287239 9.382892 12.256988 6.008548 7.766998 30 C 6.759309 10.289126 13.447377 7.223408 8.786693 31 C 8.190313 11.682051 14.707976 8.451900 10.025055 32 H 2.775151 2.359048 6.080666 3.304544 4.075623 33 H 3.333985 3.904390 7.419089 2.568971 2.075253 34 H 3.346755 2.317682 6.385990 3.352949 2.059646 35 H 4.388151 4.965055 6.944423 2.535070 5.202782 36 H 4.787438 3.922614 5.467320 3.117156 5.151433 37 H 3.827426 4.627287 7.092532 3.850671 5.928582 38 H 5.212748 4.584439 6.350307 0.972474 2.488643 39 H 6.458870 4.491710 4.493266 2.328815 3.846632 40 H 6.949304 2.570414 2.608443 5.836263 5.086039 41 H 8.353301 5.191075 2.597685 4.752875 5.390983 42 H 5.823623 3.155191 5.824955 4.845571 2.127998 43 H 2.452357 6.816067 11.106185 6.150546 6.684046 44 H 8.043675 6.192469 6.756516 4.633352 3.130160 45 H 4.439002 8.714944 12.667345 7.041110 8.082555 46 H 4.898494 7.388326 10.112009 3.882963 5.893260 47 H 6.779919 10.859153 14.518442 8.493549 9.732784 48 H 7.108315 9.846472 12.367447 6.149183 8.028235 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980660 2.254749 0.000000 9 N 7.612669 10.699696 12.769984 0.000000 10 C 3.203703 2.980869 4.424123 10.335184 0.000000 11 C 2.491527 4.471246 5.864761 10.046488 1.558355 12 C 3.552061 2.430273 3.603374 10.355133 1.549004 13 C 4.652373 3.361870 4.203447 11.780952 1.536038 14 C 3.034609 5.407084 6.926120 10.128276 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547053 16 C 5.509602 4.206075 4.390730 12.886551 2.574252 17 C 5.475980 3.643516 4.508992 12.168146 2.548477 18 C 1.379310 6.027479 7.803357 6.864806 4.411488 19 C 6.842475 5.100144 4.860996 14.184861 3.864185 20 C 6.815484 4.634046 4.966958 13.524316 3.842719 21 C 6.049929 2.199939 1.323682 12.302938 3.533972 22 C 2.314203 6.502475 7.985701 7.765997 4.791800 23 C 7.380763 5.253307 5.111291 14.450154 4.328392 24 C 2.458302 6.739515 8.670765 5.389313 5.516483 25 C 6.441073 1.321873 1.355382 11.804565 4.085038 26 C 3.736077 7.975133 9.822377 4.831795 6.819245 27 C 2.841585 6.463051 8.567693 4.832245 5.547733 28 C 4.873933 8.822155 10.749097 3.509357 7.912669 29 C 4.224170 7.477090 9.611431 3.509702 6.841996 30 C 5.069768 8.601011 10.653783 2.595168 7.923353 31 C 6.470883 9.732160 11.800575 1.160012 9.244883 32 H 3.327988 4.960923 5.978868 10.940284 2.140712 33 H 2.964880 2.720525 4.198851 9.370309 2.164795 34 H 3.992208 3.305066 3.917076 10.999695 2.197762 35 H 2.808714 5.334823 7.110638 9.347827 2.830130 36 H 4.068722 5.512472 6.830422 11.092174 2.771374 37 H 3.274930 6.411615 7.883668 10.194401 3.500355 38 H 3.769813 1.992225 4.082007 9.654141 1.934946 39 H 5.247357 3.538593 4.824854 11.464478 2.713655 40 H 7.577938 5.923273 5.389226 15.027898 4.725702 41 H 7.554948 5.217149 5.567846 13.930179 4.711450 42 H 6.376070 3.227750 2.152911 12.899068 3.925110 43 H 3.356780 7.350609 8.733155 7.730567 5.807935 44 H 7.162090 2.101104 2.150446 12.003087 4.923931 45 H 4.091019 8.431479 10.132212 5.633757 7.126282 46 H 2.472860 5.647996 7.819030 5.649815 4.745290 47 H 5.836532 9.803131 11.670656 3.492224 8.900452 48 H 4.856591 7.561778 9.750291 3.492464 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495358 0.000000 16 C 3.166632 3.088525 1.393913 3.836896 4.492096 17 C 3.567528 3.638140 1.394850 3.628834 4.912949 18 C 3.672840 4.412573 5.890419 4.293325 2.217687 19 C 4.447604 4.387825 2.448954 4.860074 5.831909 20 C 4.745065 4.797678 2.438531 4.689773 6.168928 21 C 4.829893 2.528359 3.456515 6.032864 5.414470 22 C 3.915445 4.551712 6.182255 4.770527 2.436298 23 C 5.075604 5.073072 2.792454 5.193307 6.529553 24 C 4.941178 5.524736 7.021463 5.352906 3.586029 25 C 5.612394 3.475239 4.082849 6.531306 6.171834 26 C 6.160102 6.704152 8.326894 6.588560 4.722487 27 C 5.226339 5.711825 7.009543 5.442684 4.126748 28 C 7.354073 7.818011 9.424769 7.674232 5.972527 29 C 6.587739 6.982324 8.278098 6.710585 5.511431 30 C 7.538601 7.939891 9.404349 7.728037 6.302940 31 C 8.919308 9.263594 10.706117 9.042039 7.720026 32 H 1.093349 2.820120 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746592 1.088989 2.863068 4.224715 3.073244 35 H 2.167668 4.191983 3.541145 1.090550 2.755885 36 H 2.171105 4.245463 2.704029 1.092561 3.447547 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424406 2.713394 3.781111 3.754936 39 H 3.755493 3.879915 2.130493 3.635168 4.939396 40 H 5.160321 5.068086 3.424301 5.640289 6.474514 41 H 5.626250 5.705575 3.422498 5.392877 7.024641 42 H 4.988220 2.864106 3.753013 6.272140 5.569773 43 H 4.950271 5.422284 7.181830 5.813751 3.495924 44 H 6.467463 4.458351 4.880808 7.254571 7.021087 45 H 6.338482 6.921588 8.607566 6.861615 4.845862 46 H 4.583627 5.064781 6.148612 4.728525 3.726973 47 H 8.289282 8.743621 10.415966 8.629989 6.866002 48 H 7.054992 7.381935 8.513973 7.065259 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796946 0.000000 19 C 1.383873 2.783067 7.992585 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513228 4.145801 6.840035 4.232416 4.778892 22 C 6.655882 7.280908 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770101 1.475710 9.254448 9.142930 25 C 4.685390 4.171399 7.312136 5.296739 4.834333 26 C 9.124470 9.134621 2.509990 10.489724 10.501860 27 C 8.074411 7.529738 2.484105 9.380813 8.907816 28 C 10.313889 10.123486 3.780464 11.671817 11.503571 29 C 9.393276 8.695334 3.763727 10.681447 10.061745 30 C 10.435628 9.928697 4.269674 11.760286 11.305885 31 C 11.783403 11.148098 5.704807 13.093037 12.514812 32 H 2.751406 3.851864 4.310040 3.981762 4.822129 33 H 4.138313 4.472212 3.620802 5.461273 5.724146 34 H 2.923603 4.159669 4.700324 4.202388 5.157166 35 H 4.563391 3.834230 4.110417 5.585222 4.990108 36 H 3.374213 3.007341 5.356600 4.161293 3.855836 37 H 4.556243 4.632459 4.321516 5.524831 5.586080 38 H 3.997421 2.871699 4.913510 5.045307 4.186117 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163299 8.902252 3.399921 1.083116 42 H 3.414559 4.632642 7.091793 4.060822 5.146075 43 H 7.573216 8.317967 2.212405 8.918444 9.575400 44 H 5.569852 4.710405 8.037833 6.064798 5.264540 45 H 9.262243 9.535610 2.740301 10.628131 10.875713 46 H 7.297631 6.559057 2.673466 8.561854 7.928765 47 H 11.253148 11.158433 4.654719 12.618738 12.536238 48 H 9.718696 8.766113 4.630886 10.953007 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793278 8.844619 0.000000 24 C 7.844305 2.537824 9.783697 0.000000 25 C 2.091393 7.716383 5.337610 8.016574 0.000000 26 C 8.970016 3.031378 11.090906 1.400558 9.219889 27 C 7.913493 3.763515 9.722089 1.400302 7.723990 28 C 10.000726 4.411473 12.189547 2.421720 10.039196 29 C 9.061499 4.946476 10.952492 2.422072 8.679527 30 C 10.042861 5.207787 12.128155 2.794146 9.795106 31 C 11.274994 6.618960 13.399872 4.229302 10.875872 32 H 4.832790 4.220995 4.847033 5.694017 5.970492 33 H 3.238777 3.841950 6.110401 4.619020 3.884620 34 H 2.644441 4.520552 5.145938 5.959120 4.136297 35 H 6.343657 4.880915 5.734596 4.919091 6.513716 36 H 6.019734 5.791723 4.337013 6.413595 6.495818 37 H 6.910557 4.656838 5.955430 5.393359 7.551926 38 H 3.704339 5.656425 5.086933 5.589529 3.183998 39 H 4.594716 7.261946 3.369083 7.390192 4.181234 40 H 4.723384 8.516578 2.161418 9.974076 6.027760 41 H 5.582926 9.420939 2.144300 9.812205 5.307577 42 H 1.080323 6.936727 4.875457 8.215132 3.150750 43 H 7.627743 1.079889 9.814906 2.942624 8.521004 44 H 3.135670 8.553269 5.900987 8.606403 1.080418 45 H 9.185476 2.744344 11.344478 2.162237 9.660114 46 H 7.223705 4.025713 8.807942 2.146646 6.915006 47 H 10.900808 5.074523 13.184994 3.404343 11.001713 48 H 9.328965 5.884776 11.093802 3.405026 8.709112 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758958 4.830483 6.833899 6.069222 6.967589 34 H 7.025211 6.364645 8.232653 7.674841 8.519483 35 H 6.212848 4.763078 7.164322 5.943669 7.049493 36 H 7.669945 6.423715 8.739157 7.662454 8.737025 37 H 6.492272 5.654871 7.606784 6.901487 7.786385 38 H 6.949004 5.179106 7.790948 6.255659 7.490800 39 H 8.783237 6.971787 9.664341 8.044710 9.337181 40 H 11.151326 10.208017 12.382155 11.535914 12.559333 41 H 11.193956 9.449614 12.122890 10.524907 11.819767 42 H 9.272504 8.450280 10.385365 9.655867 10.560163 43 H 2.929254 4.299332 4.257652 5.299994 5.282690 44 H 9.813500 8.163262 10.525539 8.999725 10.154579 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282060 3.310856 0.000000 34 H 9.883839 2.593218 1.778188 0.000000 35 H 8.298830 3.058448 4.284851 4.731615 0.000000 36 H 10.024754 2.492396 4.744207 4.530220 1.775857 37 H 9.105262 2.474201 4.898339 4.856633 1.774408 38 H 8.657920 4.034869 2.573321 3.479224 3.482203 39 H 10.487601 4.308075 4.508499 4.616917 3.521165 40 H 13.918802 4.511530 6.141418 4.677861 6.460467 41 H 12.965123 5.798279 6.571214 6.156889 5.546329 42 H 11.840513 4.756646 3.631757 2.540475 6.742611 43 H 6.622565 5.156267 4.672194 5.294761 5.939021 44 H 11.140201 6.907511 4.774930 5.187968 7.120485 45 H 4.583584 6.827934 6.013172 7.077847 6.645008 46 H 4.597191 5.590502 4.285703 5.829760 3.961748 47 H 2.675920 8.947398 7.748270 9.090543 8.164321 48 H 2.675821 8.060437 6.520140 8.177942 6.189046 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816085 0.000000 39 H 3.154552 4.693010 2.392687 0.000000 40 H 4.968642 6.177923 6.022876 4.948371 0.000000 41 H 4.521345 6.287878 4.732905 2.493788 4.298142 42 H 6.245744 7.042990 4.521809 5.253128 4.320205 43 H 6.830257 5.623412 6.644906 8.319739 9.356411 44 H 7.183592 8.308029 3.707796 4.555667 6.826775 45 H 7.949665 6.654828 7.500700 9.294886 11.201956 46 H 5.632562 5.100773 4.220685 5.945023 9.441372 47 H 9.706952 8.492613 8.837139 10.725137 13.291805 48 H 7.933042 7.349314 6.311238 8.010017 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040872 0.000000 43 H 10.464137 7.607835 0.000000 44 H 5.538041 4.166698 9.360876 0.000000 45 H 11.637430 9.366088 2.295011 10.335467 0.000000 46 H 8.426564 7.829750 4.766125 7.324159 4.295011 47 H 13.175869 11.238838 4.714298 11.498336 2.454710 48 H 10.460497 10.016873 6.315928 8.906116 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556930594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135785556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2054 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1352 251. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000472 -0.000003472 -0.000002417 2 9 0.000000385 -0.000002323 -0.000000352 3 9 -0.000000492 0.000002046 0.000000436 4 8 -0.000000379 0.000001784 0.000000548 5 7 -0.000000014 -0.000000903 0.000003388 6 7 -0.000000007 -0.000000548 -0.000001503 7 7 0.000000020 0.000000520 0.000004083 8 7 0.000000334 -0.000000878 0.000005645 9 7 -0.000000516 0.000001914 -0.000000556 10 6 -0.000000034 0.000000106 0.000000366 11 6 0.000000076 -0.000000406 -0.000001800 12 6 0.000000301 -0.000001350 0.000001371 13 6 -0.000000161 0.000000683 0.000000256 14 6 -0.000000313 0.000001173 -0.000003137 15 6 0.000000248 -0.000001222 -0.000001896 16 6 0.000000363 -0.000000511 0.000000013 17 6 -0.000000473 0.000002501 0.000000537 18 6 0.000000282 -0.000001392 -0.000001737 19 6 -0.000000259 -0.000000157 -0.000000168 20 6 -0.000000462 0.000002917 0.000000680 21 6 0.000000544 -0.000001715 0.000004345 22 6 0.000000618 -0.000003398 -0.000002270 23 6 -0.000000038 0.000001601 0.000000649 24 6 0.000000132 -0.000000883 -0.000001628 25 6 0.000000053 0.000000693 0.000005839 26 6 0.000000264 -0.000001722 -0.000002186 27 6 -0.000000171 0.000000913 -0.000000861 28 6 0.000000028 -0.000001121 -0.000001894 29 6 -0.000000294 0.000001576 -0.000000491 30 6 -0.000000179 0.000000610 -0.000001058 31 6 -0.000000013 0.000001443 -0.000000918 32 1 0.000000215 -0.000001477 -0.000002152 33 1 0.000000309 -0.000001477 0.000001648 34 1 0.000000437 -0.000002592 0.000001111 35 1 -0.000000466 0.000002209 -0.000002746 36 1 -0.000000416 0.000001759 -0.000003120 37 1 -0.000000211 0.000000707 -0.000004546 38 1 -0.000000212 0.000001873 0.000001964 39 1 -0.000000578 0.000003441 0.000000839 40 1 0.000000263 -0.000001180 -0.000000133 41 1 -0.000000746 0.000004302 0.000001004 42 1 0.000000523 -0.000002869 0.000003871 43 1 0.000000774 -0.000004448 -0.000002396 44 1 -0.000000177 0.000001654 0.000006713 45 1 0.000000496 -0.000003203 -0.000002631 46 1 -0.000000299 0.000001709 -0.000000471 47 1 0.000000303 -0.000001903 -0.000002216 48 1 -0.000000528 0.000003017 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000058 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 1.09D-11 DEPred=-2.39D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00158 0.00317 0.00368 0.00490 0.00613 Eigenvalues --- 0.00884 0.00950 0.01172 0.01454 0.01501 Eigenvalues --- 0.01709 0.01866 0.01943 0.02098 0.02105 Eigenvalues --- 0.02146 0.02161 0.02175 0.02198 0.02205 Eigenvalues --- 0.02213 0.02217 0.02225 0.02248 0.02254 Eigenvalues --- 0.02272 0.02280 0.02289 0.02333 0.02481 Eigenvalues --- 0.02512 0.02634 0.02786 0.03130 0.03922 Eigenvalues --- 0.04951 0.05170 0.05265 0.05564 0.05610 Eigenvalues --- 0.05691 0.06062 0.06423 0.06546 0.06995 Eigenvalues --- 0.07755 0.08374 0.08496 0.09335 0.12273 Eigenvalues --- 0.14581 0.15246 0.15496 0.15941 0.15974 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16028 0.16081 0.16149 0.16443 0.17068 Eigenvalues --- 0.17489 0.19595 0.20557 0.21972 0.22230 Eigenvalues --- 0.22846 0.22960 0.23299 0.23878 0.24086 Eigenvalues --- 0.24181 0.24774 0.24851 0.25007 0.25156 Eigenvalues --- 0.25337 0.25868 0.26070 0.26545 0.27290 Eigenvalues --- 0.28478 0.29004 0.29685 0.30730 0.31983 Eigenvalues --- 0.32562 0.32823 0.33461 0.34512 0.34517 Eigenvalues --- 0.34584 0.34667 0.34840 0.34938 0.35122 Eigenvalues --- 0.35474 0.35489 0.35556 0.35590 0.35658 Eigenvalues --- 0.35738 0.35803 0.36006 0.36066 0.36213 Eigenvalues --- 0.36349 0.40147 0.41688 0.42079 0.42612 Eigenvalues --- 0.43239 0.43641 0.44189 0.46003 0.46339 Eigenvalues --- 0.46562 0.46883 0.47578 0.47767 0.47883 Eigenvalues --- 0.48418 0.49073 0.50014 0.50277 0.52235 Eigenvalues --- 0.52466 0.53566 0.55028 0.56404 0.61244 Eigenvalues --- 0.64591 0.65643 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.08275326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52943 0.47057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 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-0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.845402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700292 2.596326 2 9 0 -3.549657 -1.001984 1.765922 3 9 0 -6.991695 -0.957351 -1.399715 4 8 0 -0.814813 0.237171 -1.265046 5 7 0 -2.120100 2.019277 0.700911 6 7 0 1.556021 -1.052321 0.249755 7 7 0 -1.849520 2.725929 -0.421295 8 7 0 -3.659708 3.572207 0.623180 9 7 0 8.633979 0.988791 -1.670950 10 6 0 -1.514323 -0.222083 -0.134165 11 6 0 -0.878581 -1.580393 0.289268 12 6 0 -1.368053 0.817732 1.004607 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819061 -2.561683 -0.885886 15 6 0 0.489749 -1.407748 0.898004 16 6 0 -3.943012 -0.807264 0.486963 17 6 0 -3.470920 -0.246539 -1.766912 18 6 0 2.659370 -0.983862 1.074637 19 6 0 -5.286036 -0.989773 0.207530 20 6 0 -4.810015 -0.418971 -2.100414 21 6 0 -3.204846 2.529828 1.300439 22 6 0 2.418028 -1.299669 2.383133 23 6 0 -5.695236 -0.787691 -1.101133 24 6 0 3.954493 -0.573914 0.498165 25 6 0 -2.799901 3.644692 -0.422065 26 6 0 5.152635 -0.726732 1.207152 27 6 0 3.991143 -0.017078 -0.786139 28 6 0 6.358192 -0.324433 0.655383 29 6 0 5.191275 0.386724 -1.349531 30 6 0 6.380408 0.235382 -0.627546 31 6 0 7.626696 0.651756 -1.204670 32 1 0 -1.529845 -1.997154 1.062299 33 1 0 -0.314028 1.082034 1.108779 34 1 0 -1.736525 0.429521 1.952984 35 1 0 -0.160768 -2.178937 -1.666562 36 1 0 -1.815338 -2.714745 -1.307425 37 1 0 -0.436304 -3.526757 -0.545855 38 1 0 -1.013351 1.183837 -1.365602 39 1 0 -2.758270 0.035193 -2.532150 40 1 0 -5.982868 -1.277156 0.984394 41 1 0 -5.163858 -0.271742 -3.113459 42 1 0 -3.614367 2.120769 2.212613 43 1 0 3.102980 -1.306442 3.217972 44 1 0 -2.867326 4.390601 -1.200766 45 1 0 5.153027 -1.174171 2.194771 46 1 0 3.064961 0.097368 -1.336557 47 1 0 7.281096 -0.447563 1.210408 48 1 0 5.211021 0.819510 -2.343263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599508 4.266339 6.292765 0.000000 5 N 5.073831 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326279 8.705930 3.094877 4.811666 7 N 5.960377 4.644537 6.400454 2.824262 1.353484 8 N 7.159510 4.716056 5.975879 4.772975 2.188156 9 N 9.347888 12.814689 15.748737 9.487326 11.060644 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663078 2.941150 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113503 6.398383 2.824423 5.019544 15 C 1.744963 4.151473 7.839284 3.014370 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370180 17 C 6.251622 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247418 9.963241 4.362910 5.657018 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943243 3.579002 5.813042 4.189302 1.340436 22 C 1.715500 6.006899 10.147414 5.111002 5.868550 23 C 7.498077 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622514 11.116114 5.149081 6.608057 25 C 7.097773 5.190474 6.301249 4.032666 2.089301 26 C 4.705410 8.724556 12.423111 6.530796 7.790348 27 C 4.969008 8.021641 11.040077 4.836445 6.611003 28 C 6.079410 9.992890 13.521963 7.446840 8.796391 29 C 6.287237 9.382881 12.256990 6.008543 7.766965 30 C 6.759308 10.289119 13.447379 7.223407 8.786679 31 C 8.190312 11.682044 14.707978 8.451899 10.025038 32 H 2.775149 2.359044 6.080666 3.304544 4.075625 33 H 3.333993 3.904390 7.419087 2.568972 2.075253 34 H 3.346765 2.317681 6.385985 3.352949 2.059646 35 H 4.388149 4.965052 6.944425 2.535067 5.202779 36 H 4.787435 3.922612 5.467323 3.117155 5.151433 37 H 3.827421 4.627285 7.092536 3.850670 5.928582 38 H 5.212752 4.584441 6.350310 0.972474 2.488640 39 H 6.458873 4.491710 4.493266 2.328814 3.846626 40 H 6.949301 2.570413 2.608444 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390978 42 H 5.823634 3.155203 5.824953 4.845571 2.127998 43 H 2.452358 6.816064 11.106185 6.150552 6.684053 44 H 8.043683 6.192478 6.756522 4.633350 3.130160 45 H 4.439003 8.714946 12.667344 7.041117 8.082581 46 H 4.898492 7.388310 10.112010 3.882950 5.893205 47 H 6.779919 10.859153 14.518443 8.493555 9.732799 48 H 7.108313 9.846457 12.367448 6.149174 8.028186 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980654 2.254748 0.000000 9 N 7.612670 10.699675 12.769957 0.000000 10 C 3.203701 2.980868 4.424125 10.335180 0.000000 11 C 2.491527 4.471245 5.864763 10.046490 1.558355 12 C 3.552057 2.430273 3.603374 10.355120 1.549004 13 C 4.652373 3.361871 4.203451 11.780950 1.536038 14 C 3.034612 5.407082 6.926121 10.128285 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509599 4.206078 4.390738 12.886547 2.574251 17 C 5.475981 3.643513 4.508990 12.168148 2.548477 18 C 1.379310 6.027475 7.803353 6.864806 4.411488 19 C 6.842473 5.100147 4.861004 14.184859 3.864185 20 C 6.815485 4.634045 4.966957 13.524319 3.842718 21 C 6.049924 2.199939 1.323682 12.302916 3.533974 22 C 2.314203 6.502479 7.985705 7.765995 4.791802 23 C 7.380763 5.253308 5.111295 14.450155 4.328392 24 C 2.458302 6.739506 8.670755 5.389313 5.516482 25 C 6.441066 1.321873 1.355381 11.804538 4.085039 26 C 3.736074 7.975142 9.822387 4.831795 6.819247 27 C 2.841589 6.463014 8.567652 4.832244 5.547725 28 C 4.873931 8.822159 10.749100 3.509358 7.912670 29 C 4.224173 7.477052 9.611388 3.509702 6.841988 30 C 5.069768 8.600994 10.653762 2.595168 7.923350 31 C 6.470883 9.732140 11.800550 1.160012 9.244880 32 H 3.327988 4.960924 5.978873 10.940285 2.140712 33 H 2.964874 2.720524 4.198850 9.370295 2.164795 34 H 3.992206 3.305066 3.917076 10.999684 2.197761 35 H 2.808719 5.334819 7.110636 9.347839 2.830129 36 H 4.068725 5.512471 6.830425 11.092184 2.771375 37 H 3.274933 6.411613 7.883670 10.194413 3.500355 38 H 3.769808 1.992221 4.082005 9.654131 1.934946 39 H 5.247360 3.538587 4.824848 11.464482 2.713655 40 H 7.577935 5.923278 5.389236 15.027894 4.725701 41 H 7.554951 5.217146 5.567843 13.930186 4.711450 42 H 6.376067 3.227751 2.152911 12.899047 3.925113 43 H 3.356780 7.350615 8.733161 7.730563 5.807938 44 H 7.162082 2.101104 2.150446 12.003058 4.923932 45 H 4.091013 8.431504 10.132241 5.633758 7.126288 46 H 2.472868 5.647935 7.818967 5.649815 4.745275 47 H 5.836529 9.803146 11.670672 3.492224 8.900456 48 H 4.856595 7.561722 9.750228 3.492463 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836896 4.492094 17 C 3.567529 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412571 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860075 5.831908 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829895 2.528359 3.456517 6.032866 5.414471 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524731 7.021462 5.352910 3.586028 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160099 6.704160 8.326895 6.588552 4.722485 27 C 5.226344 5.711800 7.009538 5.442704 4.126750 28 C 7.354071 7.818015 9.424770 7.674227 5.972525 29 C 6.587743 6.982300 8.278093 6.710604 5.511432 30 C 7.538602 7.939881 9.404347 7.728045 6.302940 31 C 8.919309 9.263583 10.706116 9.042048 7.720027 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863065 4.224716 3.073246 35 H 2.167668 4.191981 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424404 2.713396 3.781111 3.754935 39 H 3.755495 3.879913 2.130492 3.635172 4.939399 40 H 5.160320 5.068085 3.424301 5.640289 6.474511 41 H 5.626252 5.705572 3.422498 5.392881 7.024644 42 H 4.988224 2.864107 3.753015 6.272144 5.569776 43 H 4.950271 5.422290 7.181832 5.813750 3.495925 44 H 6.467463 4.458351 4.880812 7.254571 7.021086 45 H 6.338475 6.921608 8.607569 6.861595 4.845857 46 H 4.583635 5.064740 6.148604 4.728561 3.726977 47 H 8.289278 8.743632 10.415969 8.629977 6.865999 48 H 7.054998 7.381900 8.513966 7.065289 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145799 6.840032 4.232421 4.778889 22 C 6.655881 7.280912 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770103 1.475710 9.254446 9.142932 25 C 4.685398 4.171398 7.312132 5.296747 4.834333 26 C 9.124470 9.134624 2.509989 10.489723 10.501862 27 C 8.074404 7.529738 2.484105 9.380808 8.907818 28 C 10.313888 10.123489 3.780463 11.671816 11.503573 29 C 9.393269 8.695335 3.763726 10.681443 10.061748 30 C 10.435624 9.928700 4.269673 11.760284 11.305888 31 C 11.783400 11.148100 5.704806 13.093035 12.514815 32 H 2.751404 3.851865 4.310039 3.981760 4.822129 33 H 4.138312 4.472211 3.620800 5.461272 5.724144 34 H 2.923600 4.159665 4.700324 4.202384 5.157161 35 H 4.563390 3.834232 4.110421 5.585222 4.990110 36 H 3.374213 3.007346 5.356602 4.161294 3.855840 37 H 4.556243 4.632462 4.321517 5.524833 5.586084 38 H 3.997423 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414565 4.632639 7.091791 4.060826 5.146072 43 H 7.573215 8.317970 2.212404 8.918443 9.575402 44 H 5.569860 4.710405 8.037829 6.064807 5.264541 45 H 9.262244 9.535613 2.740300 10.628131 10.875714 46 H 7.297621 6.559056 2.673466 8.561847 7.928766 47 H 11.253149 11.158436 4.654718 12.618739 12.536241 48 H 9.718688 8.766113 4.630886 10.953002 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793279 8.844619 0.000000 24 C 7.844297 2.537824 9.783697 0.000000 25 C 2.091393 7.716387 5.337614 8.016563 0.000000 26 C 8.970027 3.031380 11.090906 1.400558 9.219898 27 C 7.913457 3.763511 9.722089 1.400302 7.723949 28 C 10.000730 4.411473 12.189548 2.421720 10.039198 29 C 9.061461 4.946473 10.952492 2.422072 8.679483 30 C 10.042844 5.207785 12.128155 2.794146 9.795085 31 C 11.274974 6.618959 13.399873 4.229301 10.875847 32 H 4.832795 4.220994 4.847032 5.694017 5.970495 33 H 3.238776 3.841956 6.110399 4.619013 3.884618 34 H 2.644441 4.520558 5.145933 5.959116 4.136297 35 H 6.343656 4.880915 5.734598 4.919097 6.513713 36 H 6.019737 5.791722 4.337016 6.413599 6.495820 37 H 6.910560 4.656834 5.955433 5.393363 7.551927 38 H 3.704337 5.656428 5.086936 5.589524 3.183996 39 H 4.594711 7.261950 3.369083 7.390196 4.181229 40 H 4.723390 8.516575 2.161418 9.974072 6.027769 41 H 5.582921 9.420942 2.144300 9.812209 5.307575 42 H 1.080323 6.936733 4.875456 8.215125 3.150750 43 H 7.627750 1.079889 9.814906 2.942622 8.521009 44 H 3.135670 8.553273 5.900993 8.606392 1.080418 45 H 9.185504 2.744349 11.344478 2.162237 9.660142 46 H 7.223648 4.025709 8.807940 2.146646 6.914941 47 H 10.900823 5.074524 13.184996 3.404342 11.001728 48 H 9.328911 5.884772 11.093801 3.405026 8.709048 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073705 7.528164 8.391181 33 H 5.758969 4.830451 6.833904 6.069193 6.967577 34 H 7.025220 6.364623 8.232658 7.674819 8.519474 35 H 6.212841 4.763103 7.164318 5.943693 7.049502 36 H 7.669937 6.423735 8.739153 7.662474 8.737033 37 H 6.492258 5.654898 7.606775 6.901512 7.786394 38 H 6.949008 5.179086 7.790950 6.255640 7.490792 39 H 8.783241 6.971790 9.664345 8.044714 9.337185 40 H 11.151324 10.208011 12.382152 11.535908 12.559328 41 H 11.193959 9.449620 12.122894 10.524913 11.819772 42 H 9.272516 8.450248 10.385370 9.655833 10.560148 43 H 2.929257 4.299326 4.257653 5.299988 5.282686 44 H 9.813509 8.163219 10.525541 8.999678 10.154556 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282046 3.310857 0.000000 34 H 9.883829 2.593220 1.778188 0.000000 35 H 8.298841 3.058448 4.284850 4.731615 0.000000 36 H 10.024764 2.492396 4.744208 4.530220 1.775857 37 H 9.105272 2.474202 4.898339 4.856636 1.774408 38 H 8.657911 4.034870 2.573319 3.479222 3.482201 39 H 10.487605 4.308077 4.508498 4.616913 3.521168 40 H 13.918798 4.511527 6.141417 4.677857 6.460466 41 H 12.965130 5.798280 6.571213 6.156884 5.546333 42 H 11.840495 4.756653 3.631757 2.540476 6.742612 43 H 6.622561 5.156266 4.672201 5.294768 5.939022 44 H 11.140174 6.907513 4.774929 5.187968 7.120481 45 H 4.583584 6.827927 6.013197 7.077869 6.644989 46 H 4.597191 5.590508 4.285651 5.829724 3.961792 47 H 2.675920 8.947394 7.748284 9.090555 8.164310 48 H 2.675821 8.060442 6.520098 8.177911 6.189081 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154557 4.693014 2.392689 0.000000 40 H 4.968643 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287883 4.732908 2.493789 4.298143 42 H 6.245749 7.042995 4.521808 5.253124 4.320210 43 H 6.830255 5.623409 6.644909 8.319744 9.356408 44 H 7.183593 8.308029 3.707793 4.555662 6.826786 45 H 7.949646 6.654797 7.500712 9.294889 11.201955 46 H 5.632597 5.100819 4.220650 5.945025 9.441363 47 H 9.706941 8.492595 8.837146 10.725142 13.291804 48 H 7.933072 7.349353 6.311209 8.010020 11.864757 41 42 43 44 45 41 H 0.000000 42 H 6.040867 0.000000 43 H 10.464140 7.607843 0.000000 44 H 5.538041 4.166697 9.360882 0.000000 45 H 11.637431 9.366117 2.295023 10.335494 0.000000 46 H 8.426570 7.829699 4.766117 7.324092 4.295010 47 H 13.175873 11.238855 4.714302 11.498351 2.454711 48 H 10.460504 10.016824 6.315920 8.906048 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557871384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136726424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 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 0.000000607 -0.000003538 -0.000002354 2 9 0.000000401 -0.000002308 -0.000000362 3 9 -0.000000357 0.000002050 0.000000496 4 8 -0.000000293 0.000001689 0.000000638 5 7 0.000000133 -0.000000894 0.000003465 6 7 -0.000000071 -0.000000437 -0.000001705 7 7 0.000000081 0.000000627 0.000004183 8 7 0.000000255 -0.000000863 0.000005855 9 7 -0.000000232 0.000001988 -0.000000672 10 6 -0.000000034 0.000000185 0.000000152 11 6 0.000000018 -0.000000402 -0.000001790 12 6 0.000000295 -0.000001381 0.000001542 13 6 -0.000000124 0.000000687 0.000000228 14 6 -0.000000280 0.000001189 -0.000003130 15 6 0.000000247 -0.000001226 -0.000001913 16 6 0.000000093 -0.000000562 -0.000000087 17 6 -0.000000381 0.000002439 0.000000664 18 6 0.000000171 -0.000001559 -0.000001835 19 6 0.000000052 -0.000000166 0.000000085 20 6 -0.000000500 0.000002934 0.000000696 21 6 0.000000375 -0.000001671 0.000004258 22 6 0.000000509 -0.000003336 -0.000002096 23 6 -0.000000295 0.000001608 0.000000408 24 6 0.000000140 -0.000000814 -0.000001582 25 6 -0.000000005 0.000000653 0.000005653 26 6 0.000000395 -0.000001757 -0.000002008 27 6 -0.000000162 0.000000905 -0.000000995 28 6 0.000000153 -0.000000945 -0.000002029 29 6 -0.000000027 0.000001545 -0.000000511 30 6 0.000000046 0.000000685 -0.000001198 31 6 -0.000000774 0.000001200 -0.000000578 32 1 0.000000209 -0.000001416 -0.000002203 33 1 0.000000309 -0.000001510 0.000001650 34 1 0.000000490 -0.000002596 0.000001106 35 1 -0.000000458 0.000002207 -0.000002764 36 1 -0.000000375 0.000001779 -0.000003095 37 1 -0.000000227 0.000000713 -0.000004518 38 1 -0.000000279 0.000001816 0.000001950 39 1 -0.000000596 0.000003455 0.000000832 40 1 0.000000204 -0.000001186 -0.000000172 41 1 -0.000000749 0.000004303 0.000000979 42 1 0.000000618 -0.000002888 0.000003784 43 1 0.000000744 -0.000004452 -0.000002376 44 1 -0.000000143 0.000001666 0.000006699 45 1 0.000000472 -0.000003072 -0.000002649 46 1 -0.000000333 0.000001605 -0.000000504 47 1 0.000000232 -0.000001818 -0.000002179 48 1 -0.000000553 0.000002869 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001845 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 0.000000100 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -1.41D-11 DEPred=-1.85D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00180 0.00328 0.00339 0.00595 0.00618 Eigenvalues --- 0.00900 0.00938 0.01224 0.01490 0.01547 Eigenvalues --- 0.01704 0.01855 0.01944 0.02096 0.02106 Eigenvalues --- 0.02148 0.02165 0.02174 0.02198 0.02206 Eigenvalues --- 0.02210 0.02214 0.02225 0.02249 0.02261 Eigenvalues --- 0.02274 0.02287 0.02307 0.02333 0.02484 Eigenvalues --- 0.02514 0.02636 0.02790 0.03114 0.03922 Eigenvalues --- 0.04953 0.05191 0.05264 0.05604 0.05611 Eigenvalues --- 0.05685 0.06031 0.06371 0.06517 0.07047 Eigenvalues --- 0.07769 0.08324 0.08466 0.09330 0.12275 Eigenvalues --- 0.14516 0.15221 0.15404 0.15903 0.15966 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16029 0.16072 0.16137 0.16456 0.17063 Eigenvalues --- 0.17544 0.19649 0.20154 0.21974 0.22156 Eigenvalues --- 0.22841 0.22871 0.23259 0.23893 0.23983 Eigenvalues --- 0.24188 0.24716 0.24882 0.24988 0.25158 Eigenvalues --- 0.25337 0.25854 0.26065 0.26590 0.27280 Eigenvalues --- 0.28483 0.29017 0.29681 0.30413 0.31917 Eigenvalues --- 0.32452 0.32638 0.33378 0.34510 0.34516 Eigenvalues --- 0.34566 0.34655 0.34822 0.34872 0.35097 Eigenvalues --- 0.35441 0.35489 0.35542 0.35596 0.35657 Eigenvalues --- 0.35735 0.35813 0.36006 0.36063 0.36169 Eigenvalues --- 0.36378 0.39883 0.41523 0.42077 0.42638 Eigenvalues --- 0.43131 0.43644 0.44136 0.46017 0.46275 Eigenvalues --- 0.46548 0.46848 0.47582 0.47747 0.47852 Eigenvalues --- 0.48414 0.49129 0.49844 0.50245 0.52232 Eigenvalues --- 0.52464 0.53556 0.54997 0.56392 0.61253 Eigenvalues --- 0.64574 0.65843 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.65365875D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31690 0.68310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 0.00000 1.92594 A31 1.92861 0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 -0.00000 2.18405 A39 2.08221 0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 -0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 0.00000 -0.00000 2.06624 A52 2.11999 0.00000 -0.00000 0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 -0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.374464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700284 2.596326 2 9 0 -3.549661 -1.001992 1.765917 3 9 0 -6.991691 -0.957352 -1.399728 4 8 0 -0.814811 0.237182 -1.265038 5 7 0 -2.120108 2.019276 0.700924 6 7 0 1.556023 -1.052320 0.249754 7 7 0 -1.849527 2.725935 -0.421278 8 7 0 -3.659720 3.572201 0.623195 9 7 0 8.633984 0.988770 -1.670962 10 6 0 -1.514323 -0.222078 -0.134162 11 6 0 -0.878580 -1.580389 0.289267 12 6 0 -1.368058 0.817731 1.004616 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819058 -2.561675 -0.885891 15 6 0 0.489750 -1.407744 0.898004 16 6 0 -3.943013 -0.807268 0.486958 17 6 0 -3.470917 -0.246531 -1.766914 18 6 0 2.659372 -0.983859 1.074636 19 6 0 -5.286036 -0.989778 0.207521 20 6 0 -4.810011 -0.418965 -2.100419 21 6 0 -3.204858 2.529820 1.300451 22 6 0 2.418029 -1.299662 2.383133 23 6 0 -5.695233 -0.787691 -1.101142 24 6 0 3.954495 -0.573914 0.498163 25 6 0 -2.799910 3.644695 -0.422046 26 6 0 5.152634 -0.726705 1.207162 27 6 0 3.991150 -0.017111 -0.786155 28 6 0 6.358191 -0.324411 0.655390 29 6 0 5.191282 0.386686 -1.349549 30 6 0 6.380412 0.235372 -0.627553 31 6 0 7.626700 0.651740 -1.204679 32 1 0 -1.529843 -1.997154 1.062297 33 1 0 -0.314034 1.082036 1.108790 34 1 0 -1.736531 0.429515 1.952990 35 1 0 -0.160766 -2.178926 -1.666565 36 1 0 -1.815334 -2.714738 -1.307430 37 1 0 -0.436300 -3.526750 -0.545863 38 1 0 -1.013351 1.183848 -1.365591 39 1 0 -2.758265 0.035205 -2.532148 40 1 0 -5.982870 -1.277166 0.984381 41 1 0 -5.163851 -0.271731 -3.113464 42 1 0 -3.614380 2.120756 2.212621 43 1 0 3.102980 -1.306435 3.217973 44 1 0 -2.867335 4.390607 -1.200744 45 1 0 5.153024 -1.174117 2.194793 46 1 0 3.064971 0.097314 -1.336583 47 1 0 7.281093 -0.447519 1.210426 48 1 0 5.211032 0.819446 -2.343292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073825 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326283 8.705930 3.094877 4.811672 7 N 5.960370 4.644537 6.400454 2.824263 1.353484 8 N 7.159503 4.716055 5.975876 4.772975 2.188156 9 N 9.347889 12.814698 15.748735 9.487328 11.060663 10 C 3.850947 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663072 2.941150 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113501 6.398380 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014368 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370180 17 C 6.251620 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247422 9.963242 4.362908 5.657023 19 C 6.542922 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943237 3.579001 5.813040 4.189301 1.340436 22 C 1.715500 6.006903 10.147415 5.110998 5.868549 23 C 7.498079 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622520 11.116114 5.149081 6.608067 25 C 7.097766 5.190473 6.301248 4.032666 2.089301 26 C 4.705410 8.724559 12.423111 6.530793 7.790344 27 C 4.969010 8.021652 11.040077 4.836451 6.611032 28 C 6.079410 9.992894 13.521962 7.446838 8.796391 29 C 6.287238 9.382891 12.256989 6.008548 7.766995 30 C 6.759309 10.289126 13.447378 7.223409 8.786695 31 C 8.190313 11.682052 14.707977 8.451901 10.025056 32 H 2.775150 2.359045 6.080668 3.304544 4.075624 33 H 3.333985 3.904391 7.419087 2.568972 2.075253 34 H 3.346759 2.317682 6.385986 3.352949 2.059646 35 H 4.388152 4.965050 6.944421 2.535069 5.202780 36 H 4.787437 3.922608 5.467320 3.117158 5.151433 37 H 3.827426 4.627283 7.092534 3.850671 5.928582 38 H 5.212745 4.584442 6.350310 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328814 3.846626 40 H 6.949304 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390978 42 H 5.823629 3.155201 5.824950 4.845570 2.127998 43 H 2.452358 6.816068 11.106187 6.150547 6.684051 44 H 8.043675 6.192478 6.756521 4.633350 3.130160 45 H 4.439003 8.714946 12.667346 7.041112 8.082564 46 H 4.898494 7.388324 10.112010 3.882961 5.893251 47 H 6.779918 10.859155 14.518443 8.493550 9.732792 48 H 7.108315 9.846470 12.367447 6.149183 8.028228 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980661 2.254749 0.000000 9 N 7.612669 10.699693 12.769982 0.000000 10 C 3.203704 2.980869 4.424124 10.335185 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552063 2.430273 3.603374 10.355135 1.549004 13 C 4.652374 3.361871 4.203449 11.780952 1.536038 14 C 3.034609 5.407084 6.926120 10.128278 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509601 4.206079 4.390736 12.886552 2.574251 17 C 5.475981 3.643514 4.508988 12.168147 2.548477 18 C 1.379310 6.027478 7.803359 6.864806 4.411489 19 C 6.842475 5.100148 4.861002 14.184861 3.864185 20 C 6.815485 4.634045 4.966955 13.524316 3.842718 21 C 6.049931 2.199939 1.323682 12.302938 3.533973 22 C 2.314203 6.502475 7.985704 7.765997 4.791801 23 C 7.380763 5.253308 5.111292 14.450155 4.328392 24 C 2.458302 6.739513 8.670766 5.389313 5.516484 25 C 6.441072 1.321873 1.355381 11.804560 4.085039 26 C 3.736076 7.975136 9.822383 4.831795 6.819246 27 C 2.841586 6.463044 8.567686 4.832244 5.547733 28 C 4.873932 8.822157 10.749101 3.509358 7.912670 29 C 4.224171 7.477083 9.611424 3.509702 6.841996 30 C 5.069768 8.601008 10.653781 2.595168 7.923354 31 C 6.470883 9.732157 11.800573 1.160012 9.244884 32 H 3.327988 4.960923 5.978871 10.940285 2.140712 33 H 2.964883 2.720524 4.198850 9.370312 2.164795 34 H 3.992212 3.305066 3.917076 10.999699 2.197761 35 H 2.808716 5.334821 7.110636 9.347831 2.830129 36 H 4.068723 5.512473 6.830422 11.092176 2.771375 37 H 3.274929 6.411614 7.883669 10.194401 3.500355 38 H 3.769810 1.992222 4.082005 9.654138 1.934946 39 H 5.247359 3.538588 4.824847 11.464478 2.713655 40 H 7.577937 5.923278 5.389234 15.027898 4.725702 41 H 7.554949 5.217146 5.567840 13.930180 4.711450 42 H 6.376074 3.227751 2.152911 12.899070 3.925112 43 H 3.356780 7.350610 8.733159 7.730566 5.807936 44 H 7.162087 2.101104 2.150446 12.003080 4.923932 45 H 4.091018 8.431485 10.132221 5.633758 7.126284 46 H 2.472862 5.647983 7.819017 5.649815 4.745288 47 H 5.836532 9.803136 11.670663 3.492225 8.900454 48 H 4.856592 7.561767 9.750279 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836893 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412575 5.890420 4.293326 2.217687 19 C 4.447603 4.387824 2.448954 4.860072 5.831910 20 C 4.745066 4.797676 2.438531 4.689775 6.168930 21 C 4.829895 2.528359 3.456516 6.032864 5.414472 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193307 6.529554 24 C 4.941178 5.524739 7.021464 5.352907 3.586029 25 C 5.612395 3.475239 4.082851 6.531306 6.171834 26 C 6.160101 6.704158 8.326895 6.588558 4.722486 27 C 5.226341 5.711824 7.009543 5.442689 4.126748 28 C 7.354072 7.818016 9.424770 7.674230 5.972526 29 C 6.587741 6.982323 8.278098 6.710589 5.511431 30 C 7.538601 7.939894 9.404350 7.728039 6.302940 31 C 8.919309 9.263597 10.706118 9.042041 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073248 35 H 2.167668 4.191982 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781112 3.754933 39 H 3.755496 3.879913 2.130493 3.635172 4.939398 40 H 5.160320 5.068085 3.424301 5.640286 6.474513 41 H 5.626252 5.705572 3.422498 5.392880 7.024643 42 H 4.988223 2.864107 3.753013 6.272142 5.569777 43 H 4.950271 5.422288 7.181832 5.813751 3.495924 44 H 6.467463 4.458351 4.880812 7.254572 7.021086 45 H 6.338480 6.921596 8.607567 6.861610 4.845860 46 H 4.583630 5.064776 6.148612 4.728534 3.726974 47 H 8.289281 8.743628 10.415968 8.629985 6.866001 48 H 7.054994 7.381932 8.513973 7.065266 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796947 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513232 4.145797 6.840038 4.232419 4.778887 22 C 6.655883 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770102 1.475710 9.254449 9.142931 25 C 4.685397 4.171397 7.312135 5.296746 4.834332 26 C 9.124471 9.134622 2.509990 10.489724 10.501861 27 C 8.074410 7.529738 2.484106 9.380813 8.907817 28 C 10.313890 10.123487 3.780463 11.671817 11.503571 29 C 9.393276 8.695335 3.763727 10.681447 10.061746 30 C 10.435628 9.928699 4.269674 11.760287 11.305886 31 C 11.783404 11.148099 5.704806 13.093038 12.514813 32 H 2.751405 3.851867 4.310040 3.981762 4.822131 33 H 4.138312 4.472211 3.620805 5.461272 5.724144 34 H 2.923601 4.159665 4.700329 4.202385 5.157162 35 H 4.563387 3.834230 4.110419 5.585218 4.990107 36 H 3.374209 3.007345 5.356601 4.161290 3.855839 37 H 4.556241 4.632462 4.321515 5.524831 5.586083 38 H 3.997423 2.871702 4.913507 5.045311 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414562 4.632637 7.091798 4.060823 5.146070 43 H 7.573217 8.317969 2.212405 8.918446 9.575401 44 H 5.569859 4.710404 8.037831 6.064806 5.264540 45 H 9.262244 9.535611 2.740301 10.628132 10.875714 46 H 7.297630 6.559058 2.673466 8.561853 7.928765 47 H 11.253149 11.158434 4.654719 12.618739 12.536239 48 H 9.718696 8.766114 4.630887 10.953007 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844307 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337613 8.016572 0.000000 26 C 8.970024 3.031379 11.090907 1.400558 9.219892 27 C 7.913489 3.763514 9.722090 1.400302 7.723981 28 C 10.000732 4.411473 12.189548 2.421720 10.039197 29 C 9.061495 4.946476 10.952492 2.422072 8.679518 30 C 10.042862 5.207787 12.128156 2.794146 9.795102 31 C 11.274995 6.618960 13.399873 4.229302 10.875868 32 H 4.832793 4.220995 4.847034 5.694017 5.970494 33 H 3.238776 3.841953 6.110399 4.619024 3.884618 34 H 2.644441 4.520558 5.145934 5.959125 4.136297 35 H 6.343655 4.880916 5.734594 4.919094 6.513713 36 H 6.019735 5.791723 4.337013 6.413597 6.495820 37 H 6.910559 4.656837 5.955431 5.393358 7.551927 38 H 3.704337 5.656423 5.086936 5.589526 3.183997 39 H 4.594710 7.261947 3.369083 7.390193 4.181229 40 H 4.723388 8.516578 2.161418 9.974076 6.027768 41 H 5.582919 9.420941 2.144300 9.812206 5.307574 42 H 1.080323 6.936734 4.875454 8.215137 3.150750 43 H 7.627749 1.079889 9.814907 2.942623 8.521005 44 H 3.135670 8.553269 5.900992 8.606400 1.080418 45 H 9.185487 2.744345 11.344479 2.162237 9.660121 46 H 7.223695 4.025712 8.807942 2.146646 6.914991 47 H 10.900817 5.074523 13.184995 3.404342 11.001717 48 H 9.328957 5.884775 11.093802 3.405026 8.709099 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391180 33 H 5.758965 4.830482 6.833905 6.069222 6.967592 34 H 7.025219 6.364646 8.232661 7.674842 8.519487 35 H 6.212847 4.763084 7.164322 5.943676 7.049496 36 H 7.669943 6.423720 8.739156 7.662459 8.737027 37 H 6.492267 5.654876 7.606779 6.901491 7.786385 38 H 6.949003 5.179100 7.790947 6.255654 7.490797 39 H 8.783238 6.971788 9.664342 8.044711 9.337182 40 H 11.151326 10.208017 12.382155 11.535914 12.559333 41 H 11.193957 9.449616 12.122891 10.524908 11.819768 42 H 9.272514 8.450279 10.385373 9.655866 10.560167 43 H 2.929255 4.299331 4.257652 5.299993 5.282689 44 H 9.813501 8.163252 10.525539 8.999714 10.154574 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282063 3.310855 0.000000 34 H 9.883844 2.593218 1.778188 0.000000 35 H 8.298834 3.058448 4.284852 4.731616 0.000000 36 H 10.024757 2.492396 4.744208 4.530219 1.775857 37 H 9.105262 2.474202 4.898339 4.856635 1.774408 38 H 8.657917 4.034870 2.573319 3.479222 3.482202 39 H 10.487602 4.308078 4.508498 4.616913 3.521166 40 H 13.918802 4.511529 6.141417 4.677858 6.460463 41 H 12.965125 5.798282 6.571213 6.156885 5.546329 42 H 11.840517 4.756650 3.631757 2.540476 6.742611 43 H 6.622564 5.156266 4.672197 5.294768 5.939023 44 H 11.140194 6.907513 4.774928 5.187968 7.120483 45 H 4.583584 6.827932 6.013181 7.077858 6.645005 46 H 4.597191 5.590504 4.285697 5.829757 3.961759 47 H 2.675920 8.947397 7.748279 9.090552 8.164319 48 H 2.675821 8.060438 6.520137 8.177941 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154559 4.693014 2.392689 0.000000 40 H 4.968638 6.177921 6.022879 4.948371 0.000000 41 H 4.521350 6.287882 4.732908 2.493789 4.298143 42 H 6.245745 7.042993 4.521808 5.253122 4.320208 43 H 6.830256 5.623411 6.644904 8.319740 9.356412 44 H 7.183594 8.308029 3.707794 4.555662 6.826785 45 H 7.949660 6.654819 7.500701 9.294887 11.201957 46 H 5.632572 5.100782 4.220676 5.945024 9.441371 47 H 9.706949 8.492606 8.837139 10.725138 13.291806 48 H 7.933050 7.349321 6.311231 8.010018 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040865 0.000000 43 H 10.464139 7.607844 0.000000 44 H 5.538040 4.166697 9.360877 0.000000 45 H 11.637431 9.366102 2.295013 10.335472 0.000000 46 H 8.426566 7.829744 4.766123 7.324143 4.295011 47 H 13.175870 11.238850 4.714299 11.498339 2.454710 48 H 10.460498 10.016868 6.315926 8.906100 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555537278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134392334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000566 -0.000003561 -0.000002360 2 9 0.000000400 -0.000002297 -0.000000397 3 9 -0.000000360 0.000002056 0.000000500 4 8 -0.000000287 0.000001691 0.000000625 5 7 0.000000255 -0.000000918 0.000003238 6 7 0.000000098 -0.000000407 -0.000001655 7 7 -0.000000035 0.000000585 0.000004281 8 7 0.000000272 -0.000000699 0.000005775 9 7 -0.000000364 0.000001964 -0.000000607 10 6 -0.000000036 0.000000200 0.000000219 11 6 0.000000050 -0.000000408 -0.000001803 12 6 0.000000258 -0.000001315 0.000001536 13 6 -0.000000104 0.000000690 0.000000239 14 6 -0.000000276 0.000001175 -0.000003130 15 6 0.000000128 -0.000001263 -0.000001855 16 6 0.000000108 -0.000000582 0.000000035 17 6 -0.000000432 0.000002453 0.000000596 18 6 0.000000291 -0.000001569 -0.000001827 19 6 0.000000004 -0.000000153 0.000000021 20 6 -0.000000521 0.000002922 0.000000717 21 6 0.000000410 -0.000001707 0.000004303 22 6 0.000000547 -0.000003275 -0.000002253 23 6 -0.000000243 0.000001612 0.000000416 24 6 0.000000072 -0.000000831 -0.000001598 25 6 0.000000024 0.000000539 0.000005681 26 6 0.000000235 -0.000001831 -0.000002114 27 6 -0.000000191 0.000000914 -0.000000798 28 6 0.000000155 -0.000001128 -0.000001814 29 6 -0.000000345 0.000001643 -0.000000598 30 6 -0.000000113 0.000000631 -0.000001086 31 6 -0.000000227 0.000001368 -0.000000841 32 1 0.000000201 -0.000001424 -0.000002194 33 1 0.000000307 -0.000001523 0.000001652 34 1 0.000000480 -0.000002614 0.000001114 35 1 -0.000000450 0.000002212 -0.000002773 36 1 -0.000000384 0.000001775 -0.000003095 37 1 -0.000000221 0.000000712 -0.000004519 38 1 -0.000000285 0.000001850 0.000001945 39 1 -0.000000590 0.000003449 0.000000823 40 1 0.000000211 -0.000001179 -0.000000167 41 1 -0.000000737 0.000004300 0.000000992 42 1 0.000000577 -0.000002909 0.000003862 43 1 0.000000736 -0.000004445 -0.000002377 44 1 -0.000000155 0.000001669 0.000006704 45 1 0.000000503 -0.000003149 -0.000002689 46 1 -0.000000301 0.000001683 -0.000000479 47 1 0.000000292 -0.000001886 -0.000002221 48 1 -0.000000523 0.000002981 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= -3.73D-11 DEPred=-4.37D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00160 0.00310 0.00366 0.00483 0.00617 Eigenvalues --- 0.00873 0.00954 0.01119 0.01455 0.01503 Eigenvalues --- 0.01715 0.01866 0.01943 0.02095 0.02104 Eigenvalues --- 0.02137 0.02159 0.02168 0.02197 0.02205 Eigenvalues --- 0.02213 0.02216 0.02224 0.02248 0.02256 Eigenvalues --- 0.02271 0.02281 0.02289 0.02333 0.02474 Eigenvalues --- 0.02510 0.02632 0.02787 0.03121 0.03919 Eigenvalues --- 0.04942 0.05149 0.05236 0.05529 0.05610 Eigenvalues --- 0.05691 0.06069 0.06404 0.06532 0.06968 Eigenvalues --- 0.07756 0.08400 0.08485 0.09334 0.12245 Eigenvalues --- 0.14492 0.15035 0.15487 0.15939 0.15984 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16030 0.16079 0.16151 0.16404 0.17062 Eigenvalues --- 0.17469 0.19500 0.20410 0.21954 0.22215 Eigenvalues --- 0.22847 0.22898 0.23277 0.23841 0.24100 Eigenvalues --- 0.24199 0.24769 0.24836 0.25015 0.25107 Eigenvalues --- 0.25325 0.25876 0.26109 0.26551 0.27213 Eigenvalues --- 0.28459 0.28933 0.29692 0.30876 0.31994 Eigenvalues --- 0.32434 0.32830 0.33286 0.34513 0.34517 Eigenvalues --- 0.34588 0.34664 0.34847 0.34925 0.35163 Eigenvalues --- 0.35478 0.35488 0.35557 0.35586 0.35655 Eigenvalues --- 0.35734 0.35803 0.36009 0.36066 0.36210 Eigenvalues --- 0.36332 0.40134 0.41680 0.42097 0.42584 Eigenvalues --- 0.43116 0.43642 0.44067 0.45937 0.46290 Eigenvalues --- 0.46547 0.46881 0.47577 0.47766 0.47892 Eigenvalues --- 0.48394 0.48987 0.50059 0.50273 0.52181 Eigenvalues --- 0.52454 0.53540 0.55042 0.56394 0.61232 Eigenvalues --- 0.64500 0.65431 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.69709627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80522 0.19478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 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=-2.455924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700287 2.596326 2 9 0 -3.549660 -1.001991 1.765919 3 9 0 -6.991692 -0.957351 -1.399724 4 8 0 -0.814812 0.237179 -1.265041 5 7 0 -2.120106 2.019276 0.700920 6 7 0 1.556022 -1.052321 0.249754 7 7 0 -1.849526 2.725933 -0.421282 8 7 0 -3.659717 3.572202 0.623192 9 7 0 8.633983 0.988776 -1.670958 10 6 0 -1.514323 -0.222080 -0.134163 11 6 0 -0.878580 -1.580391 0.289266 12 6 0 -1.368057 0.817731 1.004613 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819059 -2.561677 -0.885891 15 6 0 0.489750 -1.407746 0.898003 16 6 0 -3.943012 -0.807267 0.486960 17 6 0 -3.470918 -0.246532 -1.766913 18 6 0 2.659371 -0.983860 1.074636 19 6 0 -5.286036 -0.989776 0.207524 20 6 0 -4.810012 -0.418965 -2.100417 21 6 0 -3.204854 2.529822 1.300448 22 6 0 2.418028 -1.299664 2.383133 23 6 0 -5.695234 -0.787690 -1.101139 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799908 3.644693 -0.422051 26 6 0 5.152634 -0.726710 1.207160 27 6 0 3.991149 -0.017105 -0.786152 28 6 0 6.358191 -0.324415 0.655390 29 6 0 5.191281 0.386693 -1.349545 30 6 0 6.380411 0.235374 -0.627551 31 6 0 7.626700 0.651744 -1.204676 32 1 0 -1.529844 -1.997155 1.062296 33 1 0 -0.314033 1.082035 1.108787 34 1 0 -1.736529 0.429516 1.952989 35 1 0 -0.160766 -2.178928 -1.666566 36 1 0 -1.815335 -2.714739 -1.307430 37 1 0 -0.436300 -3.526752 -0.545862 38 1 0 -1.013352 1.183845 -1.365594 39 1 0 -2.758267 0.035203 -2.532149 40 1 0 -5.982869 -1.277163 0.984385 41 1 0 -5.163854 -0.271733 -3.113462 42 1 0 -3.614375 2.120759 2.212620 43 1 0 3.102979 -1.306436 3.217973 44 1 0 -2.867334 4.390605 -1.200750 45 1 0 5.153024 -1.174127 2.194789 46 1 0 3.064969 0.097324 -1.336578 47 1 0 7.281093 -0.447526 1.210423 48 1 0 5.211030 0.819458 -2.343286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073826 3.507976 6.083203 2.957138 0.000000 6 N 2.560102 5.326282 8.705930 3.094878 4.811671 7 N 5.960371 4.644536 6.400453 2.824262 1.353484 8 N 7.159505 4.716055 5.975876 4.772975 2.188156 9 N 9.347889 12.814695 15.748736 9.487328 11.060658 10 C 3.850947 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663073 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920812 4.113502 6.398382 2.824423 5.019544 15 C 1.744963 4.151475 7.839285 3.014369 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370179 17 C 6.251620 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247421 9.963242 4.362909 5.657021 19 C 6.542921 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943238 3.579002 5.813041 4.189301 1.340436 22 C 1.715500 6.006901 10.147414 5.110999 5.868549 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622518 11.116114 5.149082 6.608064 25 C 7.097767 5.190473 6.301246 4.032666 2.089301 26 C 4.705410 8.724558 12.423111 6.530794 7.790344 27 C 4.969009 8.021649 11.040078 4.836450 6.611026 28 C 6.079410 9.992892 13.521963 7.446839 8.796390 29 C 6.287238 9.382889 12.256990 6.008548 7.766989 30 C 6.759309 10.289124 13.447379 7.223409 8.786691 31 C 8.190312 11.682049 14.707977 8.451901 10.025052 32 H 2.775150 2.359045 6.080668 3.304544 4.075625 33 H 3.333987 3.904390 7.419087 2.568972 2.075253 34 H 3.346760 2.317682 6.385986 3.352949 2.059646 35 H 4.388151 4.965051 6.944423 2.535068 5.202780 36 H 4.787437 3.922610 5.467322 3.117157 5.151433 37 H 3.827425 4.627284 7.092536 3.850670 5.928582 38 H 5.212747 4.584442 6.350310 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328814 3.846626 40 H 6.949303 2.570413 2.608444 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823630 3.155202 5.824951 4.845571 2.127998 43 H 2.452358 6.816066 11.106186 6.150548 6.684051 44 H 8.043677 6.192478 6.756519 4.633350 3.130160 45 H 4.439003 8.714945 12.667346 7.041113 8.082567 46 H 4.898493 7.388321 10.112011 3.882960 5.893242 47 H 6.779918 10.859153 14.518443 8.493552 9.732792 48 H 7.108314 9.846467 12.367448 6.149181 8.028219 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699689 12.769975 0.000000 10 C 3.203703 2.980868 4.424124 10.335184 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552062 2.430273 3.603374 10.355131 1.549004 13 C 4.652374 3.361870 4.203449 11.780952 1.536038 14 C 3.034610 5.407083 6.926121 10.128279 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509601 4.206078 4.390736 12.886550 2.574251 17 C 5.475981 3.643513 4.508989 12.168148 2.548477 18 C 1.379310 6.027478 7.803357 6.864806 4.411489 19 C 6.842474 5.100147 4.861002 14.184861 3.864185 20 C 6.815486 4.634044 4.966955 13.524318 3.842718 21 C 6.049930 2.199939 1.323682 12.302932 3.533973 22 C 2.314203 6.502476 7.985704 7.765996 4.791801 23 C 7.380763 5.253307 5.111293 14.450155 4.328392 24 C 2.458302 6.739512 8.670763 5.389313 5.516484 25 C 6.441071 1.321873 1.355381 11.804555 4.085039 26 C 3.736076 7.975137 9.822382 4.831795 6.819246 27 C 2.841586 6.463038 8.567679 4.832244 5.547732 28 C 4.873932 8.822157 10.749100 3.509358 7.912670 29 C 4.224171 7.477076 9.611416 3.509702 6.841994 30 C 5.069768 8.601005 10.653776 2.595168 7.923353 31 C 6.470883 9.732153 11.800567 1.160012 9.244883 32 H 3.327988 4.960923 5.978872 10.940285 2.140712 33 H 2.964881 2.720524 4.198850 9.370307 2.164795 34 H 3.992211 3.305066 3.917076 10.999695 2.197761 35 H 2.808717 5.334819 7.110636 9.347832 2.830129 36 H 4.068723 5.512472 6.830423 11.092178 2.771375 37 H 3.274930 6.411614 7.883670 10.194403 3.500355 38 H 3.769810 1.992221 4.082005 9.654137 1.934946 39 H 5.247360 3.538587 4.824847 11.464480 2.713655 40 H 7.577937 5.923277 5.389234 15.027897 4.725701 41 H 7.554950 5.217145 5.567840 13.930182 4.711450 42 H 6.376072 3.227751 2.152911 12.899064 3.925112 43 H 3.356780 7.350611 8.733159 7.730566 5.807937 44 H 7.162086 2.101104 2.150446 12.003075 4.923932 45 H 4.091017 8.431489 10.132224 5.633758 7.126285 46 H 2.472863 5.647974 7.819007 5.649815 4.745286 47 H 5.836531 9.803137 11.670663 3.492225 8.900454 48 H 4.856593 7.561758 9.750269 3.492463 7.155096 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412574 5.890420 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860073 5.831909 20 C 4.745067 4.797676 2.438531 4.689776 6.168930 21 C 4.829895 2.528359 3.456516 6.032865 5.414472 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193308 6.529554 24 C 4.941178 5.524737 7.021463 5.352907 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160101 6.704158 8.326895 6.588557 4.722486 27 C 5.226341 5.711819 7.009542 5.442692 4.126749 28 C 7.354072 7.818015 9.424770 7.674230 5.972526 29 C 6.587741 6.982318 8.278097 6.710592 5.511431 30 C 7.538601 7.939890 9.404349 7.728040 6.302940 31 C 8.919309 9.263593 10.706118 9.042042 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073247 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781111 3.754934 39 H 3.755496 3.879912 2.130493 3.635172 4.939398 40 H 5.160320 5.068085 3.424301 5.640288 6.474513 41 H 5.626253 5.705572 3.422498 5.392881 7.024643 42 H 4.988224 2.864107 3.753014 6.272143 5.569777 43 H 4.950271 5.422288 7.181831 5.813751 3.495924 44 H 6.467463 4.458351 4.880811 7.254571 7.021086 45 H 6.338479 6.921598 8.607568 6.861608 4.845860 46 H 4.583631 5.064768 6.148611 4.728539 3.726975 47 H 8.289281 8.743628 10.415968 8.629984 6.866001 48 H 7.054995 7.381925 8.513972 7.065270 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145798 6.840036 4.232419 4.778888 22 C 6.655882 7.280910 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770103 1.475710 9.254448 9.142932 25 C 4.685396 4.171396 7.312134 5.296745 4.834331 26 C 9.124471 9.134623 2.509990 10.489724 10.501862 27 C 8.074409 7.529739 2.484105 9.380812 8.907818 28 C 10.313889 10.123488 3.780463 11.671817 11.503572 29 C 9.393274 8.695336 3.763727 10.681446 10.061747 30 C 10.435627 9.928699 4.269674 11.760286 11.305887 31 C 11.783403 11.148100 5.704806 13.093038 12.514814 32 H 2.751405 3.851866 4.310040 3.981762 4.822131 33 H 4.138312 4.472211 3.620804 5.461272 5.724144 34 H 2.923601 4.159665 4.700328 4.202384 5.157162 35 H 4.563388 3.834231 4.110420 5.585220 4.990109 36 H 3.374211 3.007345 5.356601 4.161292 3.855840 37 H 4.556243 4.632462 4.321516 5.524832 5.586084 38 H 3.997423 2.871701 4.913508 5.045310 4.186120 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414564 4.632638 7.091796 4.060824 5.146071 43 H 7.573216 8.317969 2.212405 8.918444 9.575401 44 H 5.569858 4.710403 8.037831 6.064805 5.264539 45 H 9.262243 9.535612 2.740301 10.628132 10.875714 46 H 7.297628 6.559058 2.673466 8.561853 7.928766 47 H 11.253149 11.158435 4.654718 12.618739 12.536240 48 H 9.718694 8.766114 4.630886 10.953006 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844304 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337612 8.016570 0.000000 26 C 8.970023 3.031379 11.090907 1.400558 9.219893 27 C 7.913482 3.763513 9.722090 1.400302 7.723975 28 C 10.000730 4.411473 12.189548 2.421720 10.039197 29 C 9.061487 4.946475 10.952493 2.422072 8.679511 30 C 10.042857 5.207786 12.128156 2.794146 9.795098 31 C 11.274989 6.618959 13.399874 4.229301 10.875863 32 H 4.832794 4.220995 4.847034 5.694017 5.970494 33 H 3.238776 3.841953 6.110399 4.619021 3.884618 34 H 2.644441 4.520557 5.145934 5.959123 4.136297 35 H 6.343656 4.880916 5.734596 4.919094 6.513712 36 H 6.019736 5.791723 4.337014 6.413597 6.495819 37 H 6.910560 4.656836 5.955432 5.393359 7.551926 38 H 3.704337 5.656424 5.086935 5.589526 3.183996 39 H 4.594710 7.261948 3.369083 7.390195 4.181228 40 H 4.723389 8.516577 2.161418 9.974075 6.027767 41 H 5.582920 9.420941 2.144300 9.812208 5.307573 42 H 1.080323 6.936733 4.875455 8.215134 3.150750 43 H 7.627748 1.079889 9.814906 2.942623 8.521006 44 H 3.135670 8.553270 5.900991 8.606399 1.080418 45 H 9.185489 2.744346 11.344478 2.162237 9.660125 46 H 7.223686 4.025712 8.807942 2.146646 6.914982 47 H 10.900816 5.074523 13.184995 3.404342 11.001719 48 H 9.328947 5.884774 11.093802 3.405026 8.709089 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758965 4.830475 6.833904 6.069215 6.967588 34 H 7.025219 6.364641 8.232659 7.674837 8.519484 35 H 6.212846 4.763088 7.164321 5.943679 7.049497 36 H 7.669942 6.423723 8.739155 7.662462 8.737028 37 H 6.492265 5.654880 7.606779 6.901495 7.786387 38 H 6.949005 5.179098 7.790948 6.255652 7.490797 39 H 8.783239 6.971790 9.664343 8.044713 9.337184 40 H 11.151325 10.208015 12.382154 11.535913 12.559332 41 H 11.193958 9.449618 12.122893 10.524910 11.819770 42 H 9.272513 8.450272 10.385371 9.655858 10.560162 43 H 2.929255 4.299330 4.257652 5.299992 5.282688 44 H 9.813502 8.163246 10.525539 8.999707 10.154570 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282058 3.310856 0.000000 34 H 9.883840 2.593219 1.778188 0.000000 35 H 8.298835 3.058448 4.284851 4.731615 0.000000 36 H 10.024758 2.492396 4.744208 4.530219 1.775857 37 H 9.105264 2.474202 4.898339 4.856635 1.774408 38 H 8.657916 4.034870 2.573319 3.479222 3.482201 39 H 10.487604 4.308078 4.508498 4.616913 3.521167 40 H 13.918801 4.511529 6.141417 4.677857 6.460465 41 H 12.965127 5.798281 6.571213 6.156884 5.546331 42 H 11.840511 4.756652 3.631757 2.540476 6.742612 43 H 6.622563 5.156266 4.672198 5.294767 5.939023 44 H 11.140190 6.907513 4.774929 5.187968 7.120481 45 H 4.583584 6.827931 6.013184 7.077859 6.645002 46 H 4.597191 5.590505 4.285687 5.829750 3.961765 47 H 2.675920 8.947396 7.748279 9.090551 8.164318 48 H 2.675821 8.060439 6.520128 8.177934 6.189060 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154558 4.693014 2.392689 0.000000 40 H 4.968640 6.177923 6.022878 4.948371 0.000000 41 H 4.521351 6.287883 4.732908 2.493789 4.298143 42 H 6.245747 7.042994 4.521808 5.253123 4.320209 43 H 6.830256 5.623411 6.644905 8.319741 9.356410 44 H 7.183593 8.308028 3.707793 4.555661 6.826784 45 H 7.949658 6.654815 7.500703 9.294888 11.201956 46 H 5.632576 5.100788 4.220672 5.945025 9.441369 47 H 9.706948 8.492604 8.837140 10.725140 13.291805 48 H 7.933054 7.349327 6.311227 8.010020 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464139 7.607842 0.000000 44 H 5.538038 4.166697 9.360878 0.000000 45 H 11.637432 9.366103 2.295015 10.335476 0.000000 46 H 8.426568 7.829734 4.766122 7.324133 4.295011 47 H 13.175871 11.238849 4.714299 11.498341 2.454710 48 H 10.460501 10.016858 6.315925 8.906090 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556432860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135287911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000559 -0.000003512 -0.000002340 2 9 0.000000393 -0.000002305 -0.000000407 3 9 -0.000000346 0.000002043 0.000000497 4 8 -0.000000281 0.000001676 0.000000624 5 7 0.000000336 -0.000000892 0.000003226 6 7 0.000000116 -0.000000416 -0.000001670 7 7 -0.000000077 0.000000600 0.000004309 8 7 0.000000189 -0.000000732 0.000005724 9 7 -0.000000346 0.000001947 -0.000000626 10 6 -0.000000024 0.000000211 0.000000203 11 6 0.000000058 -0.000000416 -0.000001808 12 6 0.000000249 -0.000001306 0.000001556 13 6 -0.000000088 0.000000684 0.000000245 14 6 -0.000000281 0.000001174 -0.000003130 15 6 0.000000103 -0.000001286 -0.000001848 16 6 0.000000093 -0.000000594 0.000000062 17 6 -0.000000456 0.000002453 0.000000567 18 6 0.000000315 -0.000001515 -0.000001806 19 6 0.000000012 -0.000000168 0.000000018 20 6 -0.000000520 0.000002926 0.000000723 21 6 0.000000379 -0.000001734 0.000004305 22 6 0.000000548 -0.000003312 -0.000002285 23 6 -0.000000253 0.000001622 0.000000408 24 6 0.000000053 -0.000000819 -0.000001593 25 6 0.000000118 0.000000587 0.000005708 26 6 0.000000216 -0.000001776 -0.000002097 27 6 -0.000000178 0.000000858 -0.000000805 28 6 0.000000157 -0.000001091 -0.000001791 29 6 -0.000000339 0.000001596 -0.000000627 30 6 -0.000000106 0.000000624 -0.000001096 31 6 -0.000000259 0.000001373 -0.000000814 32 1 0.000000198 -0.000001416 -0.000002196 33 1 0.000000303 -0.000001521 0.000001648 34 1 0.000000485 -0.000002622 0.000001115 35 1 -0.000000449 0.000002214 -0.000002774 36 1 -0.000000390 0.000001776 -0.000003098 37 1 -0.000000225 0.000000714 -0.000004514 38 1 -0.000000285 0.000001849 0.000001959 39 1 -0.000000587 0.000003460 0.000000827 40 1 0.000000211 -0.000001189 -0.000000170 41 1 -0.000000735 0.000004304 0.000000993 42 1 0.000000573 -0.000002924 0.000003859 43 1 0.000000734 -0.000004456 -0.000002376 44 1 -0.000000155 0.000001676 0.000006709 45 1 0.000000502 -0.000003107 -0.000002673 46 1 -0.000000290 0.000001655 -0.000000495 47 1 0.000000287 -0.000001851 -0.000002205 48 1 -0.000000517 0.000002938 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001846 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 0.000000045 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= 3.32D-11 DEPred=-2.46D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00314 0.00324 0.00551 0.00614 Eigenvalues --- 0.00900 0.00934 0.01233 0.01483 0.01510 Eigenvalues --- 0.01699 0.01857 0.01943 0.02097 0.02107 Eigenvalues --- 0.02148 0.02163 0.02177 0.02198 0.02206 Eigenvalues --- 0.02210 0.02215 0.02224 0.02249 0.02258 Eigenvalues --- 0.02274 0.02286 0.02294 0.02334 0.02485 Eigenvalues --- 0.02514 0.02631 0.02778 0.03090 0.03922 Eigenvalues --- 0.04950 0.05192 0.05256 0.05591 0.05610 Eigenvalues --- 0.05687 0.06042 0.06367 0.06531 0.07045 Eigenvalues --- 0.07760 0.08325 0.08510 0.09320 0.12274 Eigenvalues --- 0.14491 0.15291 0.15497 0.15908 0.15977 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16029 0.16070 0.16142 0.16445 0.17062 Eigenvalues --- 0.17511 0.19649 0.20369 0.21973 0.22181 Eigenvalues --- 0.22833 0.22890 0.23266 0.23874 0.24045 Eigenvalues --- 0.24173 0.24728 0.24870 0.25002 0.25204 Eigenvalues --- 0.25339 0.25861 0.26079 0.26566 0.27291 Eigenvalues --- 0.28488 0.29029 0.29697 0.30599 0.31950 Eigenvalues --- 0.32523 0.32706 0.33473 0.34510 0.34516 Eigenvalues --- 0.34580 0.34657 0.34824 0.34898 0.35146 Eigenvalues --- 0.35459 0.35489 0.35548 0.35587 0.35655 Eigenvalues --- 0.35734 0.35802 0.36014 0.36063 0.36179 Eigenvalues --- 0.36356 0.40045 0.41619 0.42081 0.42618 Eigenvalues --- 0.43241 0.43647 0.44166 0.46020 0.46272 Eigenvalues --- 0.46533 0.46855 0.47556 0.47748 0.47867 Eigenvalues --- 0.48413 0.49101 0.49801 0.50345 0.52066 Eigenvalues --- 0.52458 0.53559 0.55031 0.56400 0.61285 Eigenvalues --- 0.64525 0.65836 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.02595265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36435 0.63565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 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3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 -0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.371057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700282 2.596328 2 9 0 -3.549661 -1.001996 1.765917 3 9 0 -6.991690 -0.957354 -1.399729 4 8 0 -0.814811 0.237183 -1.265037 5 7 0 -2.120109 2.019276 0.700924 6 7 0 1.556023 -1.052319 0.249755 7 7 0 -1.849526 2.725936 -0.421277 8 7 0 -3.659723 3.572200 0.623191 9 7 0 8.633984 0.988767 -1.670964 10 6 0 -1.514324 -0.222078 -0.134161 11 6 0 -0.878579 -1.580388 0.289268 12 6 0 -1.368060 0.817732 1.004617 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819058 -2.561674 -0.885889 15 6 0 0.489751 -1.407743 0.898005 16 6 0 -3.943013 -0.807270 0.486958 17 6 0 -3.470916 -0.246529 -1.766913 18 6 0 2.659372 -0.983858 1.074637 19 6 0 -5.286036 -0.989780 0.207520 20 6 0 -4.810010 -0.418964 -2.100419 21 6 0 -3.204861 2.529819 1.300448 22 6 0 2.418029 -1.299660 2.383134 23 6 0 -5.695233 -0.787692 -1.101143 24 6 0 3.954495 -0.573914 0.498163 25 6 0 -2.799910 3.644695 -0.422048 26 6 0 5.152635 -0.726707 1.207160 27 6 0 3.991150 -0.017109 -0.786154 28 6 0 6.358192 -0.324414 0.655388 29 6 0 5.191282 0.386687 -1.349549 30 6 0 6.380413 0.235370 -0.627554 31 6 0 7.626701 0.651737 -1.204681 32 1 0 -1.529843 -1.997153 1.062298 33 1 0 -0.314036 1.082036 1.108793 34 1 0 -1.736534 0.429516 1.952991 35 1 0 -0.160766 -2.178924 -1.666564 36 1 0 -1.815334 -2.714737 -1.307429 37 1 0 -0.436298 -3.526749 -0.545861 38 1 0 -1.013351 1.183849 -1.365589 39 1 0 -2.758265 0.035209 -2.532147 40 1 0 -5.982869 -1.277171 0.984380 41 1 0 -5.163850 -0.271729 -3.113464 42 1 0 -3.614385 2.120755 2.212618 43 1 0 3.102980 -1.306432 3.217973 44 1 0 -2.867334 4.390608 -1.200745 45 1 0 5.153025 -1.174121 2.194791 46 1 0 3.064970 0.097318 -1.336581 47 1 0 7.281094 -0.447524 1.210423 48 1 0 5.211032 0.819448 -2.343291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073825 3.507979 6.083204 2.957137 0.000000 6 N 2.560102 5.326283 8.705930 3.094877 4.811673 7 N 5.960368 4.644540 6.400457 2.824262 1.353484 8 N 7.159504 4.716058 5.975874 4.772973 2.188156 9 N 9.347889 12.814699 15.748735 9.487328 11.060666 10 C 3.850946 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392383 3.829940 12 C 3.663072 2.941151 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113498 6.398380 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014367 4.312154 16 C 5.234455 1.352176 3.588391 3.734436 3.370181 17 C 6.251621 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247423 9.963242 4.362908 5.657024 19 C 6.542922 2.333184 2.343834 4.864741 4.395561 20 C 7.400461 4.108158 2.353839 4.134006 4.585641 21 C 5.943239 3.579004 5.813037 4.189300 1.340436 22 C 1.715500 6.006903 10.147416 5.110997 5.868549 23 C 7.498079 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622521 11.116114 5.149081 6.608069 25 C 7.097765 5.190477 6.301248 4.032665 2.089301 26 C 4.705410 8.724560 12.423111 6.530793 7.790347 27 C 4.969009 8.021652 11.040077 4.836451 6.611033 28 C 6.079410 9.992895 13.521963 7.446838 8.796395 29 C 6.287238 9.382892 12.256989 6.008548 7.766997 30 C 6.759309 10.289127 13.447378 7.223409 8.786697 31 C 8.190313 11.682053 14.707977 8.451901 10.025059 32 H 2.775150 2.359043 6.080669 3.304545 4.075624 33 H 3.333984 3.904391 7.419087 2.568973 2.075253 34 H 3.346761 2.317682 6.385985 3.352949 2.059646 35 H 4.388152 4.965048 6.944419 2.535069 5.202780 36 H 4.787437 3.922605 5.467319 3.117158 5.151432 37 H 3.827427 4.627280 7.092534 3.850671 5.928582 38 H 5.212744 4.584443 6.350311 0.972474 2.488639 39 H 6.458871 4.491710 4.493266 2.328814 3.846624 40 H 6.949305 2.570413 2.608444 5.836263 5.086042 41 H 8.353303 5.191075 2.597685 4.752875 5.390976 42 H 5.823632 3.155202 5.824945 4.845569 2.127998 43 H 2.452358 6.816068 11.106188 6.150546 6.684051 44 H 8.043674 6.192482 6.756523 4.633349 3.130160 45 H 4.439003 8.714947 12.667346 7.041112 8.082568 46 H 4.898493 7.388324 10.112010 3.882961 5.893250 47 H 6.779918 10.859156 14.518443 8.493551 9.732796 48 H 7.108314 9.846471 12.367447 6.149183 8.028229 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980662 2.254749 0.000000 9 N 7.612669 10.699694 12.769985 0.000000 10 C 3.203704 2.980869 4.424123 10.335186 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552065 2.430273 3.603374 10.355138 1.549004 13 C 4.652374 3.361873 4.203447 11.780953 1.536038 14 C 3.034609 5.407084 6.926119 10.128276 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509602 4.206081 4.390737 12.886552 2.574251 17 C 5.475981 3.643514 4.508984 12.168147 2.548477 18 C 1.379310 6.027478 7.803360 6.864806 4.411489 19 C 6.842475 5.100150 4.861002 14.184862 3.864185 20 C 6.815485 4.634046 4.966951 13.524316 3.842719 21 C 6.049933 2.199939 1.323682 12.302943 3.533972 22 C 2.314203 6.502474 7.985706 7.765997 4.791801 23 C 7.380763 5.253310 5.111290 14.450155 4.328392 24 C 2.458302 6.739513 8.670768 5.389313 5.516485 25 C 6.441072 1.321873 1.355381 11.804562 4.085038 26 C 3.736076 7.975137 9.822387 4.831795 6.819247 27 C 2.841586 6.463043 8.567687 4.832244 5.547734 28 C 4.873932 8.822158 10.749106 3.509358 7.912671 29 C 4.224171 7.477082 9.611425 3.509702 6.841996 30 C 5.069768 8.601009 10.653785 2.595168 7.923355 31 C 6.470883 9.732158 11.800576 1.160012 9.244885 32 H 3.327988 4.960924 5.978871 10.940284 2.140712 33 H 2.964885 2.720523 4.198850 9.370316 2.164795 34 H 3.992215 3.305066 3.917076 10.999703 2.197761 35 H 2.808716 5.334820 7.110634 9.347829 2.830129 36 H 4.068723 5.512473 6.830421 11.092175 2.771375 37 H 3.274928 6.411614 7.883668 10.194399 3.500355 38 H 3.769810 1.992221 4.082003 9.654139 1.934947 39 H 5.247359 3.538587 4.824841 11.464478 2.713655 40 H 7.577937 5.923281 5.389236 15.027899 4.725701 41 H 7.554950 5.217147 5.567835 13.930180 4.711450 42 H 6.376076 3.227751 2.152911 12.899076 3.925110 43 H 3.356780 7.350609 8.733161 7.730566 5.807936 44 H 7.162087 2.101104 2.150446 12.003081 4.923932 45 H 4.091017 8.431487 10.132227 5.633758 7.126285 46 H 2.472863 5.647981 7.819016 5.649815 4.745288 47 H 5.836531 9.803138 11.670669 3.492225 8.900455 48 H 4.856592 7.561766 9.750279 3.492463 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836892 4.492095 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412577 5.890420 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860071 5.831910 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456514 6.032863 5.414473 22 C 3.915445 4.551717 6.182256 4.770527 2.436298 23 C 5.075604 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524742 7.021464 5.352906 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160101 6.704161 8.326896 6.588556 4.722486 27 C 5.226341 5.711826 7.009543 5.442689 4.126748 28 C 7.354072 7.818020 9.424771 7.674229 5.972526 29 C 6.587741 6.982326 8.278098 6.710589 5.511431 30 C 7.538601 7.939897 9.404350 7.728038 6.302940 31 C 8.919308 9.263600 10.706119 9.042040 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073249 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781112 3.754933 39 H 3.755497 3.879912 2.130493 3.635174 4.939398 40 H 5.160320 5.068085 3.424301 5.640284 6.474513 41 H 5.626253 5.705571 3.422498 5.392881 7.024644 42 H 4.988223 2.864107 3.753010 6.272140 5.569779 43 H 4.950271 5.422289 7.181832 5.813751 3.495924 44 H 6.467463 4.458350 4.880812 7.254571 7.021085 45 H 6.338479 6.921599 8.607568 6.861608 4.845860 46 H 4.583630 5.064777 6.148612 4.728535 3.726974 47 H 8.289281 8.743632 10.415968 8.629983 6.866001 48 H 7.054994 7.381933 8.513973 7.065266 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145793 6.840040 4.232418 4.778883 22 C 6.655884 7.280910 1.367531 8.011363 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770102 1.475710 9.254449 9.142931 25 C 4.685399 4.171395 7.312135 5.296748 4.834331 26 C 9.124472 9.134622 2.509990 10.489725 10.501861 27 C 8.074411 7.529738 2.484105 9.380813 8.907817 28 C 10.313891 10.123487 3.780463 11.671818 11.503572 29 C 9.393276 8.695335 3.763726 10.681447 10.061746 30 C 10.435629 9.928699 4.269674 11.760287 11.305886 31 C 11.783405 11.148099 5.704806 13.093039 12.514813 32 H 2.751405 3.851868 4.310040 3.981762 4.822132 33 H 4.138312 4.472210 3.620807 5.461272 5.724144 34 H 2.923601 4.159664 4.700332 4.202384 5.157161 35 H 4.563386 3.834230 4.110419 5.585217 4.990107 36 H 3.374207 3.007346 5.356601 4.161288 3.855839 37 H 4.556240 4.632463 4.321514 5.524830 5.586084 38 H 3.997424 2.871702 4.913507 5.045312 4.186121 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414561 4.632632 7.091802 4.060820 5.146064 43 H 7.573218 8.317969 2.212405 8.918446 9.575402 44 H 5.569862 4.710403 8.037831 6.064809 5.264540 45 H 9.262244 9.535612 2.740301 10.628133 10.875714 46 H 7.297630 6.559058 2.673466 8.561853 7.928765 47 H 11.253150 11.158434 4.654718 12.618740 12.536239 48 H 9.718696 8.766113 4.630886 10.953007 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793274 8.844621 0.000000 24 C 7.844311 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337614 8.016573 0.000000 26 C 8.970029 3.031379 11.090907 1.400558 9.219894 27 C 7.913490 3.763514 9.722090 1.400302 7.723980 28 C 10.000737 4.411473 12.189548 2.421720 10.039200 29 C 9.061497 4.946475 10.952492 2.422072 8.679518 30 C 10.042866 5.207786 12.128156 2.794146 9.795103 31 C 11.274999 6.618960 13.399873 4.229302 10.875869 32 H 4.832793 4.220995 4.847035 5.694016 5.970494 33 H 3.238777 3.841953 6.110399 4.619026 3.884618 34 H 2.644442 4.520561 5.145933 5.959129 4.136297 35 H 6.343654 4.880916 5.734593 4.919093 6.513712 36 H 6.019733 5.791723 4.337012 6.413596 6.495819 37 H 6.910558 4.656836 5.955431 5.393356 7.551926 38 H 3.704336 5.656422 5.086937 5.589526 3.183995 39 H 4.594705 7.261948 3.369083 7.390193 4.181225 40 H 4.723389 8.516579 2.161418 9.974076 6.027771 41 H 5.582914 9.420941 2.144300 9.812206 5.307571 42 H 1.080323 6.936738 4.875449 8.215142 3.150750 43 H 7.627752 1.079889 9.814908 2.942623 8.521005 44 H 3.135670 8.553268 5.900993 8.606400 1.080418 45 H 9.185493 2.744346 11.344479 2.162237 9.660124 46 H 7.223695 4.025712 8.807942 2.146646 6.914989 47 H 10.900823 5.074523 13.184996 3.404342 11.001721 48 H 9.328958 5.884775 11.093802 3.405026 8.709097 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758969 4.830484 6.833909 6.069225 6.967596 34 H 7.025224 6.364649 8.232665 7.674845 8.519491 35 H 6.212846 4.763084 7.164320 5.943675 7.049495 36 H 7.669942 6.423720 8.739154 7.662459 8.737026 37 H 6.492264 5.654875 7.606777 6.901490 7.786383 38 H 6.949003 5.179100 7.790947 6.255653 7.490798 39 H 8.783238 6.971788 9.664342 8.044711 9.337182 40 H 11.151327 10.208017 12.382156 11.535914 12.559333 41 H 11.193957 9.449616 12.122891 10.524908 11.819768 42 H 9.272520 8.450282 10.385380 9.655869 10.560172 43 H 2.929255 4.299330 4.257652 5.299992 5.282689 44 H 9.813502 8.163250 10.525540 8.999712 10.154574 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282067 3.310854 0.000000 34 H 9.883848 2.593218 1.778188 0.000000 35 H 8.298832 3.058448 4.284853 4.731616 0.000000 36 H 10.024756 2.492396 4.744208 4.530218 1.775857 37 H 9.105260 2.474202 4.898340 4.856635 1.774408 38 H 8.657917 4.034870 2.573319 3.479222 3.482202 39 H 10.487602 4.308080 4.508497 4.616912 3.521167 40 H 13.918803 4.511529 6.141417 4.677857 6.460461 41 H 12.965125 5.798283 6.571213 6.156883 5.546329 42 H 11.840522 4.756650 3.631758 2.540476 6.742610 43 H 6.622564 5.156266 4.672197 5.294771 5.939023 44 H 11.140195 6.907513 4.774928 5.187968 7.120481 45 H 4.583584 6.827931 6.013185 7.077863 6.645003 46 H 4.597191 5.590504 4.285698 5.829759 3.961760 47 H 2.675920 8.947396 7.748283 9.090557 8.164317 48 H 2.675821 8.060438 6.520139 8.177943 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154561 4.693016 2.392689 0.000000 40 H 4.968635 6.177919 6.022880 4.948371 0.000000 41 H 4.521351 6.287884 4.732909 2.493789 4.298143 42 H 6.245742 7.042992 4.521806 5.253117 4.320206 43 H 6.830256 5.623411 6.644902 8.319741 9.356413 44 H 7.183593 8.308028 3.707793 4.555659 6.826789 45 H 7.949658 6.654816 7.500701 9.294887 11.201958 46 H 5.632573 5.100783 4.220675 5.945024 9.441371 47 H 9.706948 8.492603 8.837139 10.725138 13.291807 48 H 7.933050 7.349321 6.311230 8.010018 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464139 7.607848 0.000000 44 H 5.538038 4.166698 9.360875 0.000000 45 H 11.637431 9.366109 2.295014 10.335474 0.000000 46 H 8.426565 7.829744 4.766122 7.324139 4.295011 47 H 13.175870 11.238858 4.714299 11.498341 2.454710 48 H 10.460498 10.016870 6.315925 8.906098 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555261515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134116556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 838. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2028 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 838. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2586 169. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000575 -0.000003553 -0.000002364 2 9 0.000000408 -0.000002268 -0.000000400 3 9 -0.000000348 0.000002069 0.000000522 4 8 -0.000000301 0.000001665 0.000000632 5 7 0.000000321 -0.000000858 0.000003128 6 7 0.000000107 -0.000000378 -0.000001688 7 7 -0.000000228 0.000000441 0.000004247 8 7 0.000000234 -0.000000611 0.000005836 9 7 -0.000000308 0.000002022 -0.000000607 10 6 -0.000000004 0.000000206 0.000000231 11 6 0.000000043 -0.000000388 -0.000001823 12 6 0.000000245 -0.000001305 0.000001558 13 6 -0.000000076 0.000000682 0.000000214 14 6 -0.000000278 0.000001173 -0.000003136 15 6 0.000000085 -0.000001305 -0.000001829 16 6 0.000000090 -0.000000599 0.000000080 17 6 -0.000000445 0.000002415 0.000000566 18 6 0.000000323 -0.000001539 -0.000001786 19 6 -0.000000014 -0.000000117 0.000000012 20 6 -0.000000520 0.000002900 0.000000729 21 6 0.000000488 -0.000001710 0.000004402 22 6 0.000000544 -0.000003316 -0.000002271 23 6 -0.000000252 0.000001626 0.000000399 24 6 0.000000068 -0.000000842 -0.000001599 25 6 0.000000148 0.000000509 0.000005639 26 6 0.000000225 -0.000001850 -0.000002132 27 6 -0.000000176 0.000000911 -0.000000797 28 6 0.000000165 -0.000001099 -0.000001890 29 6 -0.000000266 0.000001662 -0.000000557 30 6 -0.000000026 0.000000672 -0.000001127 31 6 -0.000000447 0.000001271 -0.000000755 32 1 0.000000197 -0.000001419 -0.000002193 33 1 0.000000301 -0.000001524 0.000001647 34 1 0.000000489 -0.000002613 0.000001110 35 1 -0.000000448 0.000002210 -0.000002772 36 1 -0.000000386 0.000001777 -0.000003097 37 1 -0.000000224 0.000000712 -0.000004515 38 1 -0.000000288 0.000001850 0.000001948 39 1 -0.000000591 0.000003425 0.000000819 40 1 0.000000209 -0.000001161 -0.000000163 41 1 -0.000000733 0.000004289 0.000000989 42 1 0.000000591 -0.000002889 0.000003881 43 1 0.000000730 -0.000004450 -0.000002378 44 1 -0.000000181 0.000001675 0.000006689 45 1 0.000000508 -0.000003160 -0.000002689 46 1 -0.000000306 0.000001690 -0.000000486 47 1 0.000000282 -0.000001886 -0.000002216 48 1 -0.000000533 0.000002988 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006689 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000083 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= -5.00D-12 DEPred=-4.37D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00295 0.00365 0.00479 0.00673 Eigenvalues --- 0.00878 0.00972 0.01121 0.01456 0.01507 Eigenvalues --- 0.01724 0.01879 0.01962 0.02099 0.02104 Eigenvalues --- 0.02142 0.02160 0.02169 0.02197 0.02205 Eigenvalues --- 0.02214 0.02215 0.02235 0.02248 0.02256 Eigenvalues --- 0.02274 0.02285 0.02290 0.02341 0.02477 Eigenvalues --- 0.02511 0.02679 0.02878 0.03110 0.03939 Eigenvalues --- 0.04957 0.05144 0.05247 0.05532 0.05610 Eigenvalues --- 0.05692 0.06079 0.06403 0.06534 0.07002 Eigenvalues --- 0.07756 0.08417 0.08507 0.09328 0.12232 Eigenvalues --- 0.14601 0.15162 0.15567 0.15950 0.15985 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16031 0.16078 0.16153 0.16415 0.17086 Eigenvalues --- 0.17561 0.19532 0.20584 0.21973 0.22241 Eigenvalues --- 0.22841 0.22986 0.23364 0.23878 0.24154 Eigenvalues --- 0.24245 0.24829 0.24869 0.24991 0.25178 Eigenvalues --- 0.25415 0.25871 0.26080 0.26608 0.27214 Eigenvalues --- 0.28461 0.28947 0.29704 0.30944 0.32033 Eigenvalues --- 0.32619 0.32794 0.33209 0.34515 0.34519 Eigenvalues --- 0.34591 0.34668 0.34802 0.34885 0.35182 Eigenvalues --- 0.35479 0.35489 0.35561 0.35586 0.35658 Eigenvalues --- 0.35741 0.35802 0.36022 0.36069 0.36219 Eigenvalues --- 0.36294 0.40003 0.41724 0.42087 0.42612 Eigenvalues --- 0.43219 0.43652 0.44262 0.46034 0.46339 Eigenvalues --- 0.46522 0.46861 0.47587 0.47761 0.47883 Eigenvalues --- 0.48428 0.49047 0.50049 0.50441 0.52103 Eigenvalues --- 0.52446 0.53564 0.55031 0.56394 0.61213 Eigenvalues --- 0.64329 0.65449 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.82601382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44333 0.55667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 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0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.729426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700293 2.596321 2 9 0 -3.549658 -1.001979 1.765921 3 9 0 -6.991696 -0.957345 -1.399715 4 8 0 -0.814813 0.237175 -1.265047 5 7 0 -2.120100 2.019274 0.700919 6 7 0 1.556022 -1.052324 0.249751 7 7 0 -1.849529 2.725928 -0.421288 8 7 0 -3.659707 3.572206 0.623203 9 7 0 8.633981 0.988787 -1.670948 10 6 0 -1.514323 -0.222082 -0.134168 11 6 0 -0.878581 -1.580394 0.289260 12 6 0 -1.368050 0.817729 1.004608 13 6 0 -2.998792 -0.433055 -0.467717 14 6 0 -0.819059 -2.561679 -0.885899 15 6 0 0.489749 -1.407751 0.897998 16 6 0 -3.943012 -0.807260 0.486962 17 6 0 -3.470920 -0.246538 -1.766914 18 6 0 2.659369 -0.983864 1.074634 19 6 0 -5.286037 -0.989767 0.207529 20 6 0 -4.810016 -0.418969 -2.100415 21 6 0 -3.204840 2.529825 1.300457 22 6 0 2.418025 -1.299669 2.383130 23 6 0 -5.695237 -0.787687 -1.101134 24 6 0 3.954493 -0.573915 0.498164 25 6 0 -2.799909 3.644692 -0.422049 26 6 0 5.152631 -0.726701 1.207166 27 6 0 3.991149 -0.017112 -0.786154 28 6 0 6.358188 -0.324403 0.655398 29 6 0 5.191281 0.386688 -1.349545 30 6 0 6.380410 0.235379 -0.627546 31 6 0 7.626698 0.651752 -1.204668 32 1 0 -1.529846 -1.997159 1.062288 33 1 0 -0.314025 1.082031 1.108777 34 1 0 -1.736519 0.429515 1.952985 35 1 0 -0.160764 -2.178930 -1.666572 36 1 0 -1.815335 -2.714738 -1.307441 37 1 0 -0.436304 -3.526755 -0.545871 38 1 0 -1.013357 1.183840 -1.365603 39 1 0 -2.758270 0.035192 -2.532153 40 1 0 -5.982870 -1.277149 0.984393 41 1 0 -5.163858 -0.271741 -3.113461 42 1 0 -3.614353 2.120765 2.212635 43 1 0 3.102974 -1.306442 3.217971 44 1 0 -2.867341 4.390602 -1.200748 45 1 0 5.153019 -1.174113 2.194798 46 1 0 3.064971 0.097309 -1.336584 47 1 0 7.281088 -0.447507 1.210436 48 1 0 5.211032 0.819448 -2.343288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447666 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599506 4.266339 6.292765 0.000000 5 N 5.073823 3.507967 6.083204 2.957139 0.000000 6 N 2.560102 5.326281 8.705931 3.094880 4.811667 7 N 5.960373 4.644525 6.400445 2.824262 1.353483 8 N 7.159499 4.716045 5.975883 4.772980 2.188156 9 N 9.347888 12.814690 15.748739 9.487328 11.060647 10 C 3.850947 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106404 6.372676 2.392382 3.829940 12 C 3.663070 2.941147 6.368441 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113512 6.398385 2.824421 5.019544 15 C 1.744963 4.151475 7.839283 3.014371 4.312152 16 C 5.234451 1.352176 3.588390 3.734436 3.370176 17 C 6.251617 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247417 9.963241 4.362911 5.657016 19 C 6.542916 2.333184 2.343834 4.864741 4.395557 20 C 7.400456 4.108158 2.353839 4.134006 4.585646 21 C 5.943231 3.578993 5.813051 4.189306 1.340437 22 C 1.715500 6.006896 10.147411 5.111001 5.868543 23 C 7.498073 3.587400 1.341171 4.989564 4.889584 24 C 3.981524 7.622514 11.116114 5.149083 6.608057 25 C 7.097767 5.190461 6.301242 4.032669 2.089301 26 C 4.705409 8.724552 12.423111 6.530795 7.790332 27 C 4.969009 8.021647 11.040080 4.836453 6.611023 28 C 6.079410 9.992886 13.521963 7.446840 8.796377 29 C 6.287238 9.382886 12.256993 6.008550 7.766984 30 C 6.759309 10.289119 13.447381 7.223410 8.786681 31 C 8.190312 11.682044 14.707980 8.451901 10.025041 32 H 2.775150 2.359051 6.080664 3.304544 4.075625 33 H 3.333988 3.904389 7.419088 2.568970 2.075253 34 H 3.346753 2.317679 6.385989 3.352949 2.059646 35 H 4.388151 4.965060 6.944430 2.535067 5.202780 36 H 4.787438 3.922623 5.467326 3.117151 5.151433 37 H 3.827427 4.627294 7.092536 3.850669 5.928582 38 H 5.212752 4.584438 6.350305 0.972474 2.488642 39 H 6.458869 4.491710 4.493266 2.328815 3.846634 40 H 6.949298 2.570414 2.608443 5.836263 5.086035 41 H 8.353298 5.191075 2.597685 4.752875 5.390984 42 H 5.823617 3.155197 5.824970 4.845576 2.127998 43 H 2.452357 6.816059 11.106181 6.150550 6.684044 44 H 8.043678 6.192464 6.756510 4.633352 3.130160 45 H 4.439002 8.714938 12.667344 7.041114 8.082552 46 H 4.898494 7.388321 10.112014 3.882963 5.893244 47 H 6.779918 10.859146 14.518443 8.493552 9.732777 48 H 7.108314 9.846465 12.367453 6.149183 8.028217 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980657 2.254749 0.000000 9 N 7.612669 10.699687 12.769963 0.000000 10 C 3.203703 2.980866 4.424127 10.335181 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552057 2.430273 3.603374 10.355119 1.549004 13 C 4.652374 3.361864 4.203454 11.780951 1.536038 14 C 3.034610 5.407080 6.926125 10.128282 2.553861 15 C 1.297494 4.929508 6.487948 8.869690 2.547054 16 C 5.509601 4.206068 4.390734 12.886549 2.574251 17 C 5.475982 3.643511 4.509003 12.168151 2.548477 18 C 1.379310 6.027479 7.803351 6.864806 4.411487 19 C 6.842475 5.100136 4.861001 14.184860 3.864185 20 C 6.815486 4.634040 4.966969 13.524322 3.842719 21 C 6.049924 2.199939 1.323682 12.302916 3.533976 22 C 2.314203 6.502478 7.985695 7.765996 4.791799 23 C 7.380764 5.253299 5.111300 14.450157 4.328392 24 C 2.458302 6.739513 8.670755 5.389313 5.516482 25 C 6.441072 1.321873 1.355381 11.804551 4.085039 26 C 3.736077 7.975134 9.822368 4.831795 6.819244 27 C 2.841586 6.463043 8.567677 4.832244 5.547731 28 C 4.873932 8.822154 10.749084 3.509357 7.912667 29 C 4.224171 7.477080 9.611413 3.509702 6.841993 30 C 5.069768 8.601005 10.653766 2.595168 7.923351 31 C 6.470883 9.732152 11.800555 1.160012 9.244881 32 H 3.327988 4.960922 5.978873 10.940285 2.140712 33 H 2.964874 2.720527 4.198849 9.370293 2.164794 34 H 3.992202 3.305066 3.917075 10.999679 2.197762 35 H 2.808716 5.334819 7.110642 9.347834 2.830130 36 H 4.068723 5.512466 6.830428 11.092179 2.771374 37 H 3.274932 6.411612 7.883673 10.194410 3.500355 38 H 3.769815 1.992222 4.082010 9.654140 1.934946 39 H 5.247360 3.538590 4.824866 11.464485 2.713655 40 H 7.577937 5.923265 5.389228 15.027895 4.725702 41 H 7.554951 5.217144 5.567859 13.930189 4.711450 42 H 6.376063 3.227751 2.152911 12.899042 3.925117 43 H 3.356780 7.350613 8.733148 7.730565 5.807935 44 H 7.162090 2.101104 2.150446 12.003076 4.923931 45 H 4.091018 8.431483 10.132205 5.633757 7.126282 46 H 2.472861 5.647984 7.819013 5.649815 4.745287 47 H 5.836532 9.803132 11.670644 3.492224 8.900451 48 H 4.856592 7.561764 9.750270 3.492463 7.155096 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836902 4.492094 17 C 3.567527 3.638140 1.394850 3.628833 4.912950 18 C 3.672840 4.412567 5.890418 4.293327 2.217687 19 C 4.447605 4.387823 2.448954 4.860080 5.831908 20 C 4.745064 4.797679 2.438531 4.689775 6.168928 21 C 4.829897 2.528359 3.456523 6.032869 5.414468 22 C 3.915445 4.551710 6.182253 4.770528 2.436298 23 C 5.075604 5.073071 2.792453 5.193311 6.529553 24 C 4.941178 5.524728 7.021463 5.352909 3.586029 25 C 5.612395 3.475239 4.082849 6.531306 6.171835 26 C 6.160102 6.704146 8.326893 6.588561 4.722487 27 C 5.226340 5.711813 7.009543 5.442690 4.126748 28 C 7.354073 7.818003 9.424768 7.674234 5.972527 29 C 6.587740 6.982311 8.278098 6.710591 5.511431 30 C 7.538601 7.939880 9.404349 7.728042 6.302940 31 C 8.919309 9.263582 10.706117 9.042045 7.720026 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184544 2.624785 34 H 2.746593 1.088989 2.863068 4.224717 3.073241 35 H 2.167668 4.191981 3.541149 1.090550 2.755885 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726263 38 H 3.224550 2.424406 2.713393 3.781108 3.754939 39 H 3.755491 3.879917 2.130493 3.635165 4.939397 40 H 5.160323 5.068084 3.424301 5.640297 6.474512 41 H 5.626249 5.705576 3.422498 5.392877 7.024642 42 H 4.988226 2.864107 3.753025 6.272149 5.569771 43 H 4.950271 5.422282 7.181828 5.813752 3.495924 44 H 6.467463 4.458351 4.880807 7.254570 7.021089 45 H 6.338481 6.921584 8.607565 6.861614 4.845861 46 H 4.583629 5.064767 6.148613 4.728533 3.726974 47 H 8.289282 8.743614 10.415966 8.629990 6.866002 48 H 7.054994 7.381920 8.513973 7.065267 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383873 2.783067 7.992583 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145812 6.840026 4.232422 4.778903 22 C 6.655878 7.280909 1.367531 8.011357 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384966 24 C 7.900960 7.770104 1.475710 9.254447 9.142933 25 C 4.685388 4.171401 7.312134 5.296736 4.834334 26 C 9.124467 9.134623 2.509990 10.489721 10.501862 27 C 8.074409 7.529742 2.484105 9.380812 8.907821 28 C 10.313886 10.123489 3.780463 11.671814 11.503574 29 C 9.393274 8.695339 3.763726 10.681447 10.061751 30 C 10.435625 9.928702 4.269673 11.760285 11.305890 31 C 11.783401 11.148102 5.704806 13.093037 12.514818 32 H 2.751405 3.851861 4.310040 3.981761 4.822125 33 H 4.138311 4.472212 3.620796 5.461272 5.724146 34 H 2.923602 4.159669 4.700316 4.202387 5.157166 35 H 4.563397 3.834233 4.110419 5.585229 4.990112 36 H 3.374221 3.007339 5.356602 4.161302 3.855836 37 H 4.556248 4.632458 4.321519 5.524837 5.586080 38 H 3.997419 2.871698 4.913514 5.045305 4.186116 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414571 4.632657 7.091781 4.060836 5.146092 43 H 7.573211 8.317967 2.212405 8.918439 9.575399 44 H 5.569848 4.710405 8.037834 6.064793 5.264538 45 H 9.262239 9.535612 2.740301 10.628128 10.875714 46 H 7.297630 6.559062 2.673466 8.561854 7.928770 47 H 11.253145 11.158436 4.654718 12.618736 12.536241 48 H 9.718695 8.766118 4.630886 10.953008 10.100201 21 22 23 24 25 21 C 0.000000 22 C 6.888673 0.000000 23 C 4.793287 8.844616 0.000000 24 C 7.844293 2.537824 9.783697 0.000000 25 C 2.091393 7.716383 5.337608 8.016569 0.000000 26 C 8.970005 3.031378 11.090906 1.400558 9.219886 27 C 7.913476 3.763514 9.722092 1.400302 7.723979 28 C 10.000711 4.411472 12.189548 2.421720 10.039190 29 C 9.061479 4.946475 10.952495 2.422072 8.679514 30 C 10.042843 5.207786 12.128157 2.794146 9.795095 31 C 11.274974 6.618959 13.399875 4.229301 10.875859 32 H 4.832796 4.220995 4.847030 5.694017 5.970493 33 H 3.238774 3.841949 6.110400 4.619010 3.884620 34 H 2.644440 4.520546 5.145937 5.959110 4.136296 35 H 6.343661 4.880916 5.734602 4.919094 6.513715 36 H 6.019742 5.791724 4.337018 6.413598 6.495818 37 H 6.910563 4.656839 5.955433 5.393363 7.551927 38 H 3.704342 5.656430 5.086931 5.589531 3.183999 39 H 4.594727 7.261948 3.369083 7.390197 4.181240 40 H 4.723388 8.516572 2.161418 9.974073 6.027755 41 H 5.582938 9.420939 2.144300 9.812210 5.307580 42 H 1.080323 6.936715 4.875473 8.215116 3.150750 43 H 7.627734 1.079889 9.814902 2.942623 8.521003 44 H 3.135670 8.553272 5.900983 8.606401 1.080418 45 H 9.185467 2.744345 11.344477 2.162237 9.660115 46 H 7.223687 4.025713 8.807945 2.146646 6.914992 47 H 10.900794 5.074522 13.184995 3.404342 11.001709 48 H 9.328943 5.884775 11.093806 3.405026 8.709095 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073707 7.528162 8.391180 33 H 5.758951 4.830467 6.833889 6.069205 6.967575 34 H 7.025202 6.364632 8.232642 7.674826 8.519469 35 H 6.212849 4.763084 7.164324 5.943677 7.049498 36 H 7.669946 6.423720 8.739159 7.662460 8.737029 37 H 6.492274 5.654880 7.606788 6.901496 7.786393 38 H 6.949008 5.179105 7.790951 6.255657 7.490801 39 H 8.783241 6.971793 9.664346 8.044717 9.337188 40 H 11.151322 10.208015 12.382151 11.535912 12.559330 41 H 11.193960 9.449622 12.122896 10.524915 11.819775 42 H 9.272488 8.450261 10.385345 9.655845 10.560141 43 H 2.929254 4.299331 4.257651 5.299993 5.282688 44 H 9.813500 8.163254 10.525537 8.999714 10.154572 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282044 3.310859 0.000000 34 H 9.883825 2.593221 1.778188 0.000000 35 H 8.298836 3.058448 4.284847 4.731615 0.000000 36 H 10.024759 2.492397 4.744206 4.530222 1.775857 37 H 9.105270 2.474201 4.898338 4.856635 1.774408 38 H 8.657920 4.034869 2.573321 3.479223 3.482200 39 H 10.487608 4.308071 4.508500 4.616917 3.521165 40 H 13.918800 4.511530 6.141417 4.677859 6.460475 41 H 12.965132 5.798275 6.571215 6.156889 5.546333 42 H 11.840489 4.756655 3.631753 2.540474 6.742618 43 H 6.622563 5.156266 4.672194 5.294755 5.939022 44 H 11.140191 6.907511 4.774931 5.187967 7.120484 45 H 4.583584 6.827933 6.013169 7.077841 6.645007 46 H 4.597191 5.590503 4.285684 5.829745 3.961757 47 H 2.675919 8.947398 7.748262 9.090532 8.164323 48 H 2.675821 8.060438 6.520120 8.177926 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980636 4.816083 0.000000 39 H 3.154545 4.693005 2.392688 0.000000 40 H 4.968653 6.177930 6.022873 4.948371 0.000000 41 H 4.521344 6.287877 4.732904 2.493788 4.298142 42 H 6.245758 7.042998 4.521813 5.253142 4.320217 43 H 6.830258 5.623414 6.644911 8.319741 9.356404 44 H 7.183589 8.308028 3.707796 4.555670 6.826768 45 H 7.949664 6.654827 7.500706 9.294889 11.201951 46 H 5.632570 5.100783 4.220682 5.945030 9.441371 47 H 9.706954 8.492616 8.837143 10.725142 13.291801 48 H 7.933050 7.349326 6.311234 8.010025 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040889 0.000000 43 H 10.464137 7.607821 0.000000 44 H 5.538041 4.166698 9.360879 0.000000 45 H 11.637433 9.366074 2.295012 10.335471 0.000000 46 H 8.426572 7.829731 4.766124 7.324147 4.295011 47 H 13.175874 11.238819 4.714298 11.498335 2.454710 48 H 10.460507 10.016850 6.315926 8.906102 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558477570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137332653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2866 1259. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000592 -0.000003552 -0.000002352 2 9 0.000000398 -0.000002332 -0.000000322 3 9 -0.000000466 0.000002048 0.000000447 4 8 -0.000000366 0.000001770 0.000000559 5 7 -0.000000116 -0.000000885 0.000003617 6 7 -0.000000239 -0.000000524 -0.000001612 7 7 0.000000192 0.000000648 0.000004141 8 7 0.000000357 -0.000000967 0.000005813 9 7 -0.000000488 0.000001898 -0.000000567 10 6 -0.000000059 0.000000153 0.000000235 11 6 0.000000034 -0.000000402 -0.000001751 12 6 0.000000329 -0.000001431 0.000001428 13 6 -0.000000203 0.000000649 0.000000349 14 6 -0.000000296 0.000001203 -0.000003111 15 6 0.000000398 -0.000001125 -0.000002042 16 6 0.000000323 -0.000000470 -0.000000242 17 6 -0.000000420 0.000002466 0.000000631 18 6 0.000000157 -0.000001513 -0.000001808 19 6 -0.000000146 -0.000000179 -0.000000059 20 6 -0.000000405 0.000002952 0.000000644 21 6 0.000000442 -0.000001718 0.000004264 22 6 0.000000532 -0.000003360 -0.000002059 23 6 -0.000000181 0.000001560 0.000000652 24 6 0.000000194 -0.000000842 -0.000001615 25 6 -0.000000073 0.000000740 0.000005634 26 6 0.000000385 -0.000001778 -0.000002078 27 6 -0.000000187 0.000000953 -0.000000936 28 6 0.000000080 -0.000001111 -0.000001905 29 6 -0.000000228 0.000001625 -0.000000538 30 6 -0.000000213 0.000000582 -0.000001043 31 6 -0.000000054 0.000001460 -0.000000908 32 1 0.000000225 -0.000001461 -0.000002175 33 1 0.000000319 -0.000001489 0.000001647 34 1 0.000000469 -0.000002574 0.000001089 35 1 -0.000000476 0.000002197 -0.000002741 36 1 -0.000000385 0.000001765 -0.000003103 37 1 -0.000000217 0.000000699 -0.000004529 38 1 -0.000000216 0.000001818 0.000001945 39 1 -0.000000577 0.000003468 0.000000857 40 1 0.000000240 -0.000001189 -0.000000150 41 1 -0.000000762 0.000004309 0.000000979 42 1 0.000000597 -0.000002869 0.000003747 43 1 0.000000761 -0.000004454 -0.000002378 44 1 -0.000000147 0.000001661 0.000006709 45 1 0.000000486 -0.000003160 -0.000002668 46 1 -0.000000337 0.000001683 -0.000000475 47 1 0.000000281 -0.000001891 -0.000002218 48 1 -0.000000534 0.000002969 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001850 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 0.000000055 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= -6.82D-12 DEPred=-1.73D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00161 0.00311 0.00346 0.00502 0.00616 Eigenvalues --- 0.00902 0.00917 0.01205 0.01457 0.01487 Eigenvalues --- 0.01703 0.01870 0.01948 0.02098 0.02107 Eigenvalues --- 0.02147 0.02162 0.02176 0.02197 0.02205 Eigenvalues --- 0.02212 0.02214 0.02232 0.02248 0.02254 Eigenvalues --- 0.02275 0.02285 0.02291 0.02340 0.02487 Eigenvalues --- 0.02514 0.02673 0.02817 0.03111 0.03926 Eigenvalues --- 0.04951 0.05168 0.05268 0.05584 0.05610 Eigenvalues --- 0.05690 0.06035 0.06409 0.06547 0.07126 Eigenvalues --- 0.07744 0.08248 0.08531 0.09316 0.12244 Eigenvalues --- 0.14234 0.15292 0.15486 0.15893 0.15981 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16028 0.16073 0.16143 0.16448 0.17073 Eigenvalues --- 0.17510 0.19580 0.20851 0.21915 0.22153 Eigenvalues --- 0.22668 0.22858 0.23244 0.23847 0.24080 Eigenvalues --- 0.24162 0.24727 0.24858 0.25003 0.25159 Eigenvalues --- 0.25255 0.25849 0.26098 0.26562 0.27318 Eigenvalues --- 0.28500 0.29138 0.29701 0.30408 0.31940 Eigenvalues --- 0.32375 0.32723 0.33565 0.34505 0.34517 Eigenvalues --- 0.34581 0.34657 0.34851 0.34980 0.35121 Eigenvalues --- 0.35451 0.35489 0.35544 0.35584 0.35643 Eigenvalues --- 0.35719 0.35809 0.36007 0.36058 0.36183 Eigenvalues --- 0.36396 0.40069 0.41676 0.42080 0.42609 Eigenvalues --- 0.43073 0.43639 0.43953 0.45914 0.46338 Eigenvalues --- 0.46571 0.46876 0.47583 0.47733 0.47855 Eigenvalues --- 0.48432 0.48991 0.49589 0.50312 0.52198 Eigenvalues --- 0.52458 0.53532 0.55043 0.56416 0.61375 Eigenvalues --- 0.64565 0.66049 1.28450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.22312949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60525985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.354532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763646 -1.700285 2.596331 2 9 0 -3.549659 -1.001990 1.765921 3 9 0 -6.991691 -0.957353 -1.399722 4 8 0 -0.814811 0.237174 -1.265039 5 7 0 -2.120105 2.019279 0.700913 6 7 0 1.556022 -1.052319 0.249758 7 7 0 -1.849516 2.725935 -0.421289 8 7 0 -3.659721 3.572199 0.623166 9 7 0 8.633979 0.988783 -1.670959 10 6 0 -1.514323 -0.222080 -0.134161 11 6 0 -0.878580 -1.580390 0.289275 12 6 0 -1.368057 0.817734 1.004612 13 6 0 -2.998791 -0.433056 -0.467714 14 6 0 -0.819061 -2.561682 -0.885878 15 6 0 0.489751 -1.407744 0.898009 16 6 0 -3.943012 -0.807268 0.486962 17 6 0 -3.470917 -0.246534 -1.766911 18 6 0 2.659372 -0.983860 1.074638 19 6 0 -5.286035 -0.989777 0.207526 20 6 0 -4.810011 -0.418968 -2.100415 21 6 0 -3.204861 2.529822 1.300429 22 6 0 2.418032 -1.299664 2.383135 23 6 0 -5.695233 -0.787693 -1.101138 24 6 0 3.954494 -0.573913 0.498164 25 6 0 -2.799903 3.644691 -0.422068 26 6 0 5.152639 -0.726743 1.207145 27 6 0 3.991143 -0.017069 -0.786136 28 6 0 6.358195 -0.324447 0.655374 29 6 0 5.191274 0.386731 -1.349530 30 6 0 6.380410 0.235379 -0.627551 31 6 0 7.626697 0.651750 -1.204677 32 1 0 -1.529844 -1.997150 1.062307 33 1 0 -0.314033 1.082038 1.108787 34 1 0 -1.736532 0.429524 1.952988 35 1 0 -0.160768 -2.178937 -1.666555 36 1 0 -1.815337 -2.714745 -1.307417 37 1 0 -0.436304 -3.526755 -0.545846 38 1 0 -1.013347 1.183840 -1.365594 39 1 0 -2.758265 0.035201 -2.532146 40 1 0 -5.982869 -1.277164 0.984387 41 1 0 -5.163852 -0.271736 -3.113461 42 1 0 -3.614389 2.120760 2.212599 43 1 0 3.102985 -1.306436 3.217973 44 1 0 -2.867324 4.390601 -1.200769 45 1 0 5.153033 -1.174190 2.194761 46 1 0 3.064959 0.097386 -1.336550 47 1 0 7.281101 -0.447585 1.210395 48 1 0 5.211018 0.819524 -2.343258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755892 4.676630 0.000000 4 O 4.599506 4.266339 6.292765 0.000000 5 N 5.073833 3.507981 6.083203 2.957137 0.000000 6 N 2.560102 5.326280 8.705929 3.094874 4.811669 7 N 5.960375 4.644545 6.400461 2.824263 1.353484 8 N 7.159514 4.716058 5.975863 4.772969 2.188156 9 N 9.347887 12.814694 15.748733 9.487324 11.060652 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392383 3.829940 12 C 3.663079 2.941152 6.368439 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113496 6.398380 2.824424 5.019544 15 C 1.744963 4.151474 7.839285 3.014368 4.312154 16 C 5.234458 1.352176 3.588390 3.734436 3.370183 17 C 6.251624 3.613560 3.610532 2.746043 3.612307 18 C 2.534283 6.247421 9.963242 4.362907 5.657023 19 C 6.542924 2.333184 2.343834 4.864741 4.395562 20 C 7.400463 4.108158 2.353839 4.134006 4.585639 21 C 5.943249 3.579003 5.813027 4.189296 1.340436 22 C 1.715500 6.006905 10.147417 5.111000 5.868555 23 C 7.498081 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622518 11.116113 5.149079 6.608064 25 C 7.097773 5.190480 6.301246 4.032662 2.089301 26 C 4.705410 8.724563 12.423111 6.530795 7.790360 27 C 4.969008 8.021643 11.040075 4.836442 6.611004 28 C 6.079410 9.992896 13.521962 7.446839 8.796402 29 C 6.287237 9.382883 12.256986 6.008540 7.766967 30 C 6.759308 10.289123 13.447376 7.223405 8.786686 31 C 8.190311 11.682048 14.707975 8.451897 10.025046 32 H 2.775150 2.359041 6.080670 3.304545 4.075625 33 H 3.333992 3.904392 7.419087 2.568974 2.075253 34 H 3.346770 2.317683 6.385984 3.352949 2.059646 35 H 4.388149 4.965046 6.944420 2.535069 5.202780 36 H 4.787435 3.922602 5.467320 3.117158 5.151432 37 H 3.827421 4.627277 7.092534 3.850671 5.928582 38 H 5.212748 4.584444 6.350313 0.972474 2.488639 39 H 6.458874 4.491709 4.493266 2.328813 3.846620 40 H 6.949306 2.570413 2.608444 5.836263 5.086044 41 H 8.353306 5.191075 2.597685 4.752874 5.390973 42 H 5.823644 3.155198 5.824930 4.845565 2.127998 43 H 2.452358 6.816071 11.106190 6.150549 6.684058 44 H 8.043681 6.192485 6.756522 4.633347 3.130160 45 H 4.439003 8.714953 12.667346 7.041116 8.082596 46 H 4.898491 7.388310 10.112006 3.882945 5.893200 47 H 6.779919 10.859160 14.518443 8.493554 9.732814 48 H 7.108312 9.846459 12.367444 6.149171 8.028185 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980657 2.254749 0.000000 9 N 7.612669 10.699675 12.769970 0.000000 10 C 3.203702 2.980871 4.424119 10.335181 0.000000 11 C 2.491527 4.471247 5.864759 10.046490 1.558355 12 C 3.552062 2.430273 3.603373 10.355128 1.549004 13 C 4.652372 3.361876 4.203441 11.780949 1.536038 14 C 3.034611 5.407085 6.926114 10.128283 2.553860 15 C 1.297494 4.929504 6.487949 8.869690 2.547054 16 C 5.509600 4.206086 4.390732 12.886548 2.574251 17 C 5.475980 3.643516 4.508973 12.168144 2.548477 18 C 1.379310 6.027474 7.803361 6.864806 4.411489 19 C 6.842473 5.100155 4.860996 14.184859 3.864185 20 C 6.815484 4.634048 4.966938 13.524314 3.842718 21 C 6.049929 2.199939 1.323682 12.302930 3.533968 22 C 2.314204 6.502477 7.985714 7.765995 4.791803 23 C 7.380762 5.253314 5.111280 14.450152 4.328392 24 C 2.458302 6.739505 8.670764 5.389313 5.516483 25 C 6.441066 1.321873 1.355381 11.804543 4.085037 26 C 3.736073 7.975147 9.822405 4.831795 6.819250 27 C 2.841590 6.463008 8.567654 4.832244 5.547725 28 C 4.873930 8.822163 10.749118 3.509357 7.912672 29 C 4.224174 7.477047 9.611392 3.509701 6.841988 30 C 5.069769 8.600994 10.653774 2.595168 7.923352 31 C 6.470883 9.732141 11.800562 1.160012 9.244881 32 H 3.327988 4.960925 5.978869 10.940285 2.140712 33 H 2.964880 2.720522 4.198852 9.370305 2.164795 34 H 3.992213 3.305066 3.917077 10.999694 2.197761 35 H 2.808717 5.334821 7.110630 9.347837 2.830129 36 H 4.068724 5.512475 6.830414 11.092182 2.771374 37 H 3.274932 6.411616 7.883664 10.194410 3.500355 38 H 3.769805 1.992222 4.082000 9.654129 1.934947 39 H 5.247358 3.538586 4.824829 11.464476 2.713655 40 H 7.577935 5.923287 5.389231 15.027895 4.725701 41 H 7.554949 5.217148 5.567820 13.930179 4.711450 42 H 6.376074 3.227751 2.152911 12.899067 3.925106 43 H 3.356780 7.350613 8.733172 7.730562 5.807939 44 H 7.162080 2.101104 2.150446 12.003059 4.923931 45 H 4.091012 8.431511 10.132263 5.633758 7.126291 46 H 2.472870 5.647923 7.818960 5.649815 4.745273 47 H 5.836528 9.803153 11.670694 3.492224 8.900459 48 H 4.856597 7.561714 9.750227 3.492463 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836891 4.492095 17 C 3.567531 3.638135 1.394850 3.628838 4.912952 18 C 3.672840 4.412577 5.890419 4.293326 2.217686 19 C 4.447602 4.387824 2.448954 4.860070 5.831909 20 C 4.745068 4.797674 2.438531 4.689777 6.168930 21 C 4.829892 2.528359 3.456507 6.032859 5.414473 22 C 3.915445 4.551722 6.182258 4.770525 2.436298 23 C 5.075605 5.073069 2.792453 5.193306 6.529554 24 C 4.941178 5.524738 7.021462 5.352908 3.586028 25 C 5.612394 3.475239 4.082850 6.531303 6.171833 26 C 6.160098 6.704171 8.326897 6.588547 4.722484 27 C 5.226345 5.711803 7.009537 5.442707 4.126751 28 C 7.354070 7.818026 9.424771 7.674222 5.972525 29 C 6.587744 6.982304 8.278092 6.710606 5.511433 30 C 7.538602 7.939889 9.404347 7.728043 6.302940 31 C 8.919309 9.263591 10.706115 9.042046 7.720026 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073250 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713398 3.781112 3.754932 39 H 3.755498 3.879910 2.130492 3.635177 4.939399 40 H 5.160319 5.068086 3.424301 5.640283 6.474512 41 H 5.626255 5.705570 3.422498 5.392883 7.024645 42 H 4.988220 2.864107 3.753001 6.272135 5.569779 43 H 4.950271 5.422295 7.181835 5.813749 3.495925 44 H 6.467462 4.458350 4.880812 7.254569 7.021084 45 H 6.338472 6.921621 8.607571 6.861587 4.845855 46 H 4.583638 5.064738 6.148601 4.728568 3.726978 47 H 8.289277 8.743645 10.415971 8.629971 6.865999 48 H 7.055000 7.381902 8.513964 7.065293 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513227 4.145783 6.840041 4.232411 4.778871 22 C 6.655885 7.280912 1.367531 8.011364 8.551167 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770101 1.475710 9.254448 9.142931 25 C 4.685400 4.171391 7.312133 5.296748 4.834326 26 C 9.124473 9.134623 2.509989 10.489726 10.501861 27 C 8.074404 7.529735 2.484105 9.380808 8.907814 28 C 10.313891 10.123487 3.780463 11.671818 11.503571 29 C 9.393270 8.695331 3.763726 10.681442 10.061744 30 C 10.435626 9.928697 4.269673 11.760285 11.305884 31 C 11.783401 11.148097 5.704806 13.093036 12.514811 32 H 2.751404 3.851869 4.310039 3.981762 4.822133 33 H 4.138312 4.472210 3.620806 5.461272 5.724143 34 H 2.923600 4.159663 4.700333 4.202383 5.157159 35 H 4.563384 3.834232 4.110419 5.585216 4.990108 36 H 3.374205 3.007348 5.356601 4.161287 3.855841 37 H 4.556238 4.632464 4.321515 5.524828 5.586085 38 H 3.997426 2.871703 4.913504 5.045313 4.186122 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414551 4.632620 7.091805 4.060808 5.146049 43 H 7.573220 8.317971 2.212404 8.918449 9.575404 44 H 5.569864 4.710400 8.037828 6.064811 5.264537 45 H 9.262248 9.535612 2.740300 10.628135 10.875714 46 H 7.297619 6.559052 2.673466 8.561845 7.928762 47 H 11.253153 11.158435 4.654718 12.618742 12.536239 48 H 9.718687 8.766108 4.630886 10.953000 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888696 0.000000 23 C 4.793264 8.844622 0.000000 24 C 7.844308 2.537824 9.783696 0.000000 25 C 2.091393 7.716389 5.337612 8.016566 0.000000 26 C 8.970046 3.031381 11.090907 1.400558 9.219908 27 C 7.913461 3.763510 9.722086 1.400302 7.723945 28 C 10.000749 4.411473 12.189548 2.421720 10.039208 29 C 9.061468 4.946472 10.952489 2.422072 8.679481 30 C 10.042857 5.207785 12.128154 2.794146 9.795089 31 C 11.274988 6.618958 13.399871 4.229301 10.875852 32 H 4.832790 4.220995 4.847035 5.694017 5.970494 33 H 3.238779 3.841959 6.110399 4.619022 3.884618 34 H 2.644442 4.520566 5.145932 5.959126 4.136297 35 H 6.343650 4.880914 5.734593 4.919095 6.513710 36 H 6.019727 5.791722 4.337012 6.413598 6.495817 37 H 6.910555 4.656833 5.955431 5.393361 7.551924 38 H 3.704333 5.656424 5.086938 5.589520 3.183993 39 H 4.594695 7.261949 3.369083 7.390192 4.181218 40 H 4.723384 8.516580 2.161418 9.974074 6.027773 41 H 5.582902 9.420943 2.144300 9.812206 5.307565 42 H 1.080323 6.936749 4.875434 8.215141 3.150750 43 H 7.627763 1.079889 9.814910 2.942622 8.521012 44 H 3.135670 8.553273 5.900993 8.606392 1.080418 45 H 9.185528 2.744350 11.344479 2.162237 9.660155 46 H 7.223644 4.025707 8.807937 2.146646 6.914929 47 H 10.900847 5.074525 13.184996 3.404342 11.001741 48 H 9.328912 5.884771 11.093797 3.405026 8.709041 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149695 8.073704 7.528165 8.391180 33 H 5.758982 4.830456 6.833917 6.069199 6.967587 34 H 7.025234 6.364629 8.232672 7.674826 8.519485 35 H 6.212835 4.763106 7.164313 5.943695 7.049500 36 H 7.669933 6.423737 8.739148 7.662475 8.737031 37 H 6.492251 5.654902 7.606768 6.901515 7.786392 38 H 6.949007 5.179080 7.790948 6.255634 7.490789 39 H 8.783238 6.971785 9.664341 8.044708 9.337180 40 H 11.151328 10.208011 12.382156 11.535908 12.559330 41 H 11.193956 9.449615 12.122891 10.524907 11.819767 42 H 9.272540 8.450256 10.385395 9.655843 10.560166 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813515 8.163212 10.525547 8.999672 10.154557 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282056 3.310854 0.000000 34 H 9.883840 2.593218 1.778188 0.000000 35 H 8.298839 3.058448 4.284854 4.731616 0.000000 36 H 10.024762 2.492396 4.744208 4.530218 1.775857 37 H 9.105270 2.474202 4.898340 4.856636 1.774408 38 H 8.657908 4.034870 2.573318 3.479221 3.482203 39 H 10.487600 4.308081 4.508496 4.616910 3.521170 40 H 13.918800 4.511528 6.141417 4.677857 6.460460 41 H 12.965124 5.798285 6.571212 6.156882 5.546332 42 H 11.840514 4.756646 3.631761 2.540477 6.742605 43 H 6.622560 5.156267 4.672204 5.294778 5.939020 44 H 11.140175 6.907513 4.774928 5.187968 7.120479 45 H 4.583584 6.827925 6.013212 7.077885 6.644980 46 H 4.597191 5.590510 4.285650 5.829725 3.961800 47 H 2.675919 8.947393 7.748299 9.090571 8.164303 48 H 2.675821 8.060444 6.520102 8.177915 6.189086 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154564 4.693019 2.392688 0.000000 40 H 4.968633 6.177917 6.022882 4.948371 0.000000 41 H 4.521354 6.287886 4.732910 2.493789 4.298143 42 H 6.245734 7.042987 4.521803 5.253105 4.320195 43 H 6.830255 5.623408 6.644905 8.319743 9.356415 44 H 7.183591 8.308027 3.707791 4.555653 6.826792 45 H 7.949638 6.654786 7.500712 9.294887 11.201960 46 H 5.632603 5.100828 4.220640 5.945019 9.441362 47 H 9.706935 8.492586 8.837146 10.725138 13.291809 48 H 7.933076 7.349359 6.311202 8.010014 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040842 0.000000 43 H 10.464142 7.607862 0.000000 44 H 5.538033 4.166697 9.360882 0.000000 45 H 11.637429 9.366146 2.295027 10.335504 0.000000 46 H 8.426565 7.829699 4.766114 7.324077 4.295010 47 H 13.175869 11.238884 4.714303 11.498361 2.454711 48 H 10.460497 10.016829 6.315917 8.906036 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558204282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137059106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000556 -0.000003547 -0.000002344 2 9 0.000000420 -0.000002299 -0.000000345 3 9 -0.000000322 0.000002051 0.000000503 4 8 -0.000000276 0.000001676 0.000000704 5 7 0.000000222 -0.000000909 0.000003287 6 7 0.000000062 -0.000000374 -0.000001600 7 7 -0.000000096 0.000000496 0.000004180 8 7 0.000000298 -0.000000744 0.000005824 9 7 -0.000000388 0.000001946 -0.000000578 10 6 -0.000000014 0.000000153 0.000000141 11 6 -0.000000026 -0.000000279 -0.000001837 12 6 0.000000329 -0.000001376 0.000001564 13 6 -0.000000100 0.000000702 0.000000278 14 6 -0.000000261 0.000001165 -0.000003135 15 6 0.000000213 -0.000001333 -0.000001909 16 6 0.000000094 -0.000000588 -0.000000022 17 6 -0.000000427 0.000002455 0.000000602 18 6 0.000000315 -0.000001565 -0.000001836 19 6 0.000000023 -0.000000157 0.000000040 20 6 -0.000000519 0.000002928 0.000000711 21 6 0.000000404 -0.000001648 0.000004262 22 6 0.000000534 -0.000003317 -0.000002274 23 6 -0.000000295 0.000001631 0.000000383 24 6 0.000000096 -0.000000825 -0.000001590 25 6 0.000000050 0.000000643 0.000005717 26 6 0.000000223 -0.000001811 -0.000002118 27 6 -0.000000188 0.000000892 -0.000000807 28 6 0.000000117 -0.000001108 -0.000001800 29 6 -0.000000316 0.000001607 -0.000000605 30 6 -0.000000143 0.000000626 -0.000001077 31 6 -0.000000185 0.000001393 -0.000000888 32 1 0.000000171 -0.000001400 -0.000002189 33 1 0.000000296 -0.000001511 0.000001658 34 1 0.000000477 -0.000002630 0.000001134 35 1 -0.000000448 0.000002214 -0.000002775 36 1 -0.000000383 0.000001768 -0.000003097 37 1 -0.000000214 0.000000709 -0.000004525 38 1 -0.000000285 0.000001840 0.000001957 39 1 -0.000000626 0.000003429 0.000000802 40 1 0.000000209 -0.000001177 -0.000000173 41 1 -0.000000730 0.000004300 0.000000994 42 1 0.000000589 -0.000002911 0.000003846 43 1 0.000000729 -0.000004433 -0.000002372 44 1 -0.000000158 0.000001668 0.000006702 45 1 0.000000500 -0.000003109 -0.000002669 46 1 -0.000000303 0.000001658 -0.000000487 47 1 0.000000299 -0.000001858 -0.000002202 48 1 -0.000000520 0.000002959 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000030 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= -2.14D-11 DEPred=-1.35D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00316 0.00357 0.00492 0.00615 Eigenvalues --- 0.00890 0.00961 0.01171 0.01469 0.01499 Eigenvalues --- 0.01710 0.01862 0.01951 0.02098 0.02106 Eigenvalues --- 0.02147 0.02163 0.02175 0.02197 0.02205 Eigenvalues --- 0.02212 0.02216 0.02228 0.02248 0.02256 Eigenvalues --- 0.02273 0.02284 0.02290 0.02334 0.02479 Eigenvalues --- 0.02512 0.02656 0.02799 0.03094 0.03927 Eigenvalues --- 0.04954 0.05173 0.05253 0.05576 0.05610 Eigenvalues --- 0.05689 0.06059 0.06396 0.06539 0.07024 Eigenvalues --- 0.07786 0.08356 0.08455 0.09331 0.12249 Eigenvalues --- 0.14630 0.15259 0.15463 0.15927 0.15971 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16083 0.16148 0.16456 0.17052 Eigenvalues --- 0.17515 0.19549 0.20410 0.21985 0.22196 Eigenvalues --- 0.22863 0.22973 0.23300 0.23892 0.24052 Eigenvalues --- 0.24168 0.24765 0.24862 0.25000 0.25180 Eigenvalues --- 0.25367 0.25862 0.26111 0.26577 0.27329 Eigenvalues --- 0.28488 0.29014 0.29675 0.30702 0.31950 Eigenvalues --- 0.32570 0.32761 0.33337 0.34514 0.34517 Eigenvalues --- 0.34586 0.34669 0.34773 0.34905 0.35160 Eigenvalues --- 0.35454 0.35489 0.35559 0.35593 0.35657 Eigenvalues --- 0.35738 0.35816 0.36009 0.36066 0.36198 Eigenvalues --- 0.36299 0.40120 0.41608 0.42096 0.42618 Eigenvalues --- 0.43137 0.43654 0.44219 0.46053 0.46257 Eigenvalues --- 0.46541 0.46854 0.47576 0.47782 0.47867 Eigenvalues --- 0.48467 0.49095 0.49835 0.50403 0.52332 Eigenvalues --- 0.52526 0.53557 0.55049 0.56393 0.61178 Eigenvalues --- 0.64438 0.65614 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.13673178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83405783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 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-0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 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2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 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-1.02779 D11 1.05867 0.00000 0.00000 0.00001 0.00001 1.05868 D12 3.12168 0.00000 0.00000 0.00001 0.00001 3.12169 D13 1.97367 0.00000 0.00000 0.00001 0.00001 1.97368 D14 -2.22304 0.00000 0.00000 0.00001 0.00001 -2.22303 D15 -0.16003 0.00000 0.00000 0.00001 0.00001 -0.16002 D16 -0.01593 -0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D18 -3.02909 -0.00000 0.00000 -0.00001 -0.00001 -3.02909 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D22 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 0.00000 0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92187 -0.00000 0.00000 0.00000 0.00000 -0.92187 D31 1.24999 0.00000 0.00000 0.00000 0.00000 1.24999 D32 -2.98756 -0.00000 0.00000 0.00000 0.00000 -2.98756 D33 -2.99270 0.00000 0.00000 0.00000 0.00000 -2.99270 D34 -0.82084 0.00000 0.00000 0.00000 0.00000 -0.82084 D35 1.22479 0.00000 0.00000 0.00000 0.00000 1.22479 D36 1.17418 0.00000 0.00000 0.00000 0.00000 1.17418 D37 -2.93715 0.00000 0.00000 0.00000 0.00000 -2.93715 D38 -0.89152 0.00000 0.00000 0.00000 0.00000 -0.89152 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96154 0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99850 -0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 -0.00000 0.00000 0.00000 0.00000 1.20052 D44 -0.90670 -0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07215 D49 0.06285 0.00000 0.00000 0.00001 0.00001 0.06285 D50 1.14810 -0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00008 -0.00000 0.00000 0.00001 0.00001 -2.00007 D52 -0.97060 0.00000 0.00000 0.00000 0.00000 -0.97060 D53 2.16440 0.00000 0.00000 0.00001 0.00001 2.16441 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92985 -0.00000 0.00000 -0.00001 -0.00001 1.92984 D64 -1.22260 -0.00000 0.00000 -0.00000 -0.00000 -1.22261 D65 -2.17092 -0.00000 0.00000 -0.00001 -0.00001 -2.17093 D66 0.95981 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0.00000 0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92617 -0.00000 0.00000 -0.00004 -0.00004 -2.92621 D90 0.21703 -0.00000 0.00000 -0.00004 -0.00004 0.21700 D91 0.23004 -0.00000 0.00000 -0.00004 -0.00004 0.23001 D92 -2.90993 -0.00000 0.00000 -0.00004 -0.00004 -2.90997 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.887198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700287 2.596325 2 9 0 -3.549661 -1.001988 1.765918 3 9 0 -6.991691 -0.957350 -1.399726 4 8 0 -0.814811 0.237180 -1.265040 5 7 0 -2.120105 2.019275 0.700923 6 7 0 1.556022 -1.052321 0.249753 7 7 0 -1.849527 2.725933 -0.421280 8 7 0 -3.659714 3.572203 0.623200 9 7 0 8.633982 0.988775 -1.670959 10 6 0 -1.514323 -0.222079 -0.134164 11 6 0 -0.878580 -1.580391 0.289265 12 6 0 -1.368056 0.817730 1.004614 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819059 -2.561677 -0.885893 15 6 0 0.489750 -1.407747 0.898002 16 6 0 -3.943013 -0.807265 0.486958 17 6 0 -3.470917 -0.246533 -1.766914 18 6 0 2.659371 -0.983860 1.074636 19 6 0 -5.286036 -0.989775 0.207522 20 6 0 -4.810011 -0.418966 -2.100419 21 6 0 -3.204851 2.529822 1.300455 22 6 0 2.418027 -1.299664 2.383132 23 6 0 -5.695234 -0.787690 -1.101142 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799908 3.644695 -0.422045 26 6 0 5.152632 -0.726700 1.207164 27 6 0 3.991149 -0.017114 -0.786157 28 6 0 6.358189 -0.324405 0.655393 29 6 0 5.191281 0.386683 -1.349550 30 6 0 6.380411 0.235374 -0.627552 31 6 0 7.626699 0.651743 -1.204677 32 1 0 -1.529845 -1.997156 1.062294 33 1 0 -0.314031 1.082033 1.108787 34 1 0 -1.736528 0.429514 1.952989 35 1 0 -0.160765 -2.178927 -1.666567 36 1 0 -1.815335 -2.714738 -1.307434 37 1 0 -0.436302 -3.526752 -0.545865 38 1 0 -1.013353 1.183845 -1.365594 39 1 0 -2.758266 0.035202 -2.532150 40 1 0 -5.982870 -1.277161 0.984383 41 1 0 -5.163852 -0.271734 -3.113465 42 1 0 -3.614370 2.120759 2.212627 43 1 0 3.102977 -1.306436 3.217973 44 1 0 -2.867335 4.390607 -1.200743 45 1 0 5.153021 -1.174109 2.194797 46 1 0 3.064970 0.097307 -1.336585 47 1 0 7.281090 -0.447509 1.210430 48 1 0 5.211031 0.819440 -2.343294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073823 3.507973 6.083205 2.957138 0.000000 6 N 2.560102 5.326282 8.705929 3.094877 4.811670 7 N 5.960370 4.644533 6.400452 2.824263 1.353483 8 N 7.159501 4.716052 5.975882 4.772977 2.188156 9 N 9.347889 12.814695 15.748735 9.487326 11.060657 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106401 6.372676 2.392382 3.829940 12 C 3.663070 2.941149 6.368441 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113504 6.398381 2.824424 5.019544 15 C 1.744963 4.151476 7.839284 3.014368 4.312153 16 C 5.234454 1.352176 3.588390 3.734436 3.370179 17 C 6.251619 3.613560 3.610532 2.746044 3.612313 18 C 2.534284 6.247421 9.963241 4.362907 5.657019 19 C 6.542920 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134007 4.585645 21 C 5.943235 3.578999 5.813046 4.189303 1.340436 22 C 1.715500 6.006901 10.147413 5.110997 5.868545 23 C 7.498077 3.587400 1.341171 4.989564 4.889585 24 C 3.981524 7.622518 11.116113 5.149080 6.608062 25 C 7.097765 5.190469 6.301248 4.032668 2.089301 26 C 4.705410 8.724557 12.423110 6.530791 7.790338 27 C 4.969010 8.021650 11.040077 4.836450 6.611029 28 C 6.079410 9.992891 13.521962 7.446836 8.796384 29 C 6.287238 9.382889 12.256989 6.008547 7.766992 30 C 6.759309 10.289124 13.447377 7.223407 8.786689 31 C 8.190313 11.682049 14.707976 8.451899 10.025050 32 H 2.775151 2.359047 6.080667 3.304544 4.075624 33 H 3.333985 3.904390 7.419088 2.568971 2.075253 34 H 3.346757 2.317681 6.385988 3.352949 2.059646 35 H 4.388151 4.965053 6.944423 2.535069 5.202781 36 H 4.787438 3.922612 5.467321 3.117156 5.151433 37 H 3.827426 4.627286 7.092534 3.850670 5.928582 38 H 5.212747 4.584440 6.350308 0.972474 2.488641 39 H 6.458870 4.491710 4.493266 2.328815 3.846630 40 H 6.949303 2.570413 2.608443 5.836263 5.086040 41 H 8.353301 5.191075 2.597685 4.752875 5.390981 42 H 5.823624 3.155200 5.824960 4.845572 2.127998 43 H 2.452357 6.816065 11.106185 6.150546 6.684046 44 H 8.043675 6.192474 6.756520 4.633352 3.130160 45 H 4.439003 8.714943 12.667345 7.041110 8.082557 46 H 4.898494 7.388323 10.112009 3.882961 5.893251 47 H 6.779918 10.859152 14.518442 8.493549 9.732784 48 H 7.108315 9.846469 12.367447 6.149181 8.028226 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699690 12.769974 0.000000 10 C 3.203703 2.980868 4.424125 10.335183 0.000000 11 C 2.491527 4.471245 5.864763 10.046489 1.558355 12 C 3.552061 2.430273 3.603374 10.355129 1.549004 13 C 4.652373 3.361869 4.203452 11.780951 1.536038 14 C 3.034610 5.407083 6.926122 10.128278 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509601 4.206075 4.390736 12.886550 2.574251 17 C 5.475980 3.643514 4.508995 12.168146 2.548477 18 C 1.379310 6.027477 7.803355 6.864806 4.411488 19 C 6.842474 5.100144 4.861004 14.184860 3.864185 20 C 6.815484 4.634044 4.966963 13.524316 3.842719 21 C 6.049928 2.199939 1.323682 12.302930 3.533974 22 C 2.314203 6.502474 7.985699 7.765997 4.791800 23 C 7.380763 5.253306 5.111298 14.450154 4.328392 24 C 2.458302 6.739512 8.670760 5.389313 5.516483 25 C 6.441071 1.321873 1.355381 11.804556 4.085039 26 C 3.736077 7.975132 9.822374 4.831795 6.819244 27 C 2.841585 6.463044 8.567683 4.832244 5.547732 28 C 4.873932 8.822153 10.749092 3.509357 7.912668 29 C 4.224170 7.477082 9.611421 3.509702 6.841994 30 C 5.069768 8.601006 10.653775 2.595168 7.923352 31 C 6.470883 9.732154 11.800565 1.160012 9.244882 32 H 3.327988 4.960922 5.978872 10.940285 2.140712 33 H 2.964879 2.720525 4.198850 9.370306 2.164795 34 H 3.992209 3.305066 3.917076 10.999693 2.197762 35 H 2.808716 5.334821 7.110639 9.347831 2.830130 36 H 4.068723 5.512471 6.830426 11.092176 2.771375 37 H 3.274930 6.411614 7.883671 10.194404 3.500355 38 H 3.769811 1.992222 4.082007 9.654138 1.934946 39 H 5.247358 3.538589 4.824855 11.464478 2.713655 40 H 7.577937 5.923274 5.389234 15.027896 4.725702 41 H 7.554949 5.217146 5.567849 13.930180 4.711450 42 H 6.376070 3.227750 2.152911 12.899060 3.925113 43 H 3.356780 7.350609 8.733153 7.730567 5.807935 44 H 7.162087 2.101104 2.150446 12.003077 4.923932 45 H 4.091019 8.431480 10.132211 5.633757 7.126282 46 H 2.472861 5.647985 7.819018 5.649815 4.745287 47 H 5.836532 9.803131 11.670652 3.492224 8.900452 48 H 4.856591 7.561768 9.750278 3.492463 7.155097 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492095 17 C 3.567529 3.638139 1.394850 3.628835 4.912950 18 C 3.672840 4.412572 5.890419 4.293326 2.217687 19 C 4.447603 4.387824 2.448954 4.860074 5.831909 20 C 4.745066 4.797677 2.438531 4.689775 6.168929 21 C 4.829895 2.528359 3.456519 6.032867 5.414471 22 C 3.915445 4.551713 6.182255 4.770527 2.436298 23 C 5.075604 5.073071 2.792454 5.193308 6.529553 24 C 4.941178 5.524735 7.021462 5.352907 3.586029 25 C 5.612395 3.475239 4.082851 6.531307 6.171834 26 C 6.160102 6.704152 8.326894 6.588560 4.722487 27 C 5.226340 5.711821 7.009542 5.442687 4.126748 28 C 7.354073 7.818010 9.424769 7.674232 5.972526 29 C 6.587740 6.982320 8.278097 6.710588 5.511431 30 C 7.538601 7.939889 9.404348 7.728039 6.302940 31 C 8.919308 9.263591 10.706116 9.042041 7.720026 32 H 1.093349 2.820121 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863067 4.224716 3.073245 35 H 2.167668 4.191982 3.541145 1.090550 2.755885 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781111 3.754935 39 H 3.755494 3.879914 2.130493 3.635170 4.939397 40 H 5.160321 5.068085 3.424301 5.640289 6.474513 41 H 5.626251 5.705574 3.422498 5.392879 7.024642 42 H 4.988224 2.864107 3.753018 6.272144 5.569775 43 H 4.950271 5.422285 7.181830 5.813752 3.495924 44 H 6.467464 4.458351 4.880811 7.254572 7.021087 45 H 6.338481 6.921590 8.607566 6.861613 4.845861 46 H 4.583629 5.064775 6.148611 4.728530 3.726973 47 H 8.289282 8.743621 10.415966 8.629988 6.866002 48 H 7.054993 7.381929 8.513972 7.065264 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796947 0.000000 19 C 1.383873 2.783067 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513234 4.145804 6.840033 4.232422 4.778894 22 C 6.655882 7.280909 1.367531 8.011361 8.551164 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770102 1.475710 9.254448 9.142931 25 C 4.685395 4.171400 7.312133 5.296744 4.834335 26 C 9.124470 9.134621 2.509990 10.489723 10.501860 27 C 8.074409 7.529738 2.484105 9.380812 8.907816 28 C 10.313888 10.123486 3.780464 11.671816 11.503571 29 C 9.393275 8.695334 3.763727 10.681446 10.061746 30 C 10.435627 9.928698 4.269674 11.760285 11.305885 31 C 11.783402 11.148098 5.704806 13.093037 12.514812 32 H 2.751405 3.851865 4.310040 3.981762 4.822129 33 H 4.138312 4.472211 3.620801 5.461272 5.724145 34 H 2.923602 4.159667 4.700325 4.202386 5.157164 35 H 4.563390 3.834231 4.110419 5.585221 4.990108 36 H 3.374213 3.007343 5.356601 4.161293 3.855838 37 H 4.556243 4.632460 4.321517 5.524832 5.586082 38 H 3.997422 2.871700 4.913509 5.045309 4.186118 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414566 4.632645 7.091791 4.060829 5.146079 43 H 7.573215 8.317967 2.212405 8.918443 9.575400 44 H 5.569856 4.710406 8.037830 6.064803 5.264542 45 H 9.262242 9.535611 2.740301 10.628131 10.875713 46 H 7.297629 6.559057 2.673466 8.561853 7.928765 47 H 11.253147 11.158433 4.654719 12.618738 12.536238 48 H 9.718695 8.766113 4.630886 10.953006 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793282 8.844619 0.000000 24 C 7.844301 2.537824 9.783696 0.000000 25 C 2.091393 7.716381 5.337614 8.016569 0.000000 26 C 8.970015 3.031378 11.090906 1.400558 9.219886 27 C 7.913485 3.763514 9.722089 1.400302 7.723981 28 C 10.000722 4.411473 12.189547 2.421720 10.039191 29 C 9.061490 4.946476 10.952492 2.422072 8.679517 30 C 10.042855 5.207787 12.128155 2.794146 9.795098 31 C 11.274987 6.618960 13.399872 4.229301 10.875863 32 H 4.832793 4.220995 4.847033 5.694017 5.970494 33 H 3.238775 3.841950 6.110400 4.619018 3.884619 34 H 2.644441 4.520553 5.145936 5.959120 4.136297 35 H 6.343658 4.880916 5.734596 4.919093 6.513715 36 H 6.019738 5.791724 4.337014 6.413597 6.495820 37 H 6.910560 4.656838 5.955431 5.393360 7.551927 38 H 3.704339 5.656424 5.086934 5.589527 3.183998 39 H 4.594717 7.261947 3.369083 7.390193 4.181234 40 H 4.723390 8.516577 2.161418 9.974075 6.027765 41 H 5.582928 9.420940 2.144300 9.812206 5.307578 42 H 1.080323 6.936726 4.875462 8.215129 3.150750 43 H 7.627742 1.079889 9.814905 2.942624 8.521002 44 H 3.135670 8.553268 5.900991 8.606398 1.080418 45 H 9.185477 2.744345 11.344478 2.162237 9.660114 46 H 7.223695 4.025713 8.807941 2.146646 6.914994 47 H 10.900805 5.074523 13.184994 3.404342 11.001710 48 H 9.328954 5.884775 11.093801 3.405026 8.709099 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073707 7.528161 8.391180 33 H 5.758959 4.830478 6.833898 6.069218 6.967586 34 H 7.025212 6.364643 8.232654 7.674838 8.519482 35 H 6.212849 4.763082 7.164323 5.943674 7.049495 36 H 7.669945 6.423718 8.739157 7.662457 8.737027 37 H 6.492271 5.654875 7.606783 6.901491 7.786387 38 H 6.949003 5.179102 7.790946 6.255654 7.490797 39 H 8.783238 6.971788 9.664341 8.044711 9.337182 40 H 11.151325 10.208016 12.382153 11.535913 12.559331 41 H 11.193957 9.449616 12.122891 10.524908 11.819768 42 H 9.272503 8.450274 10.385362 9.655859 10.560157 43 H 2.929254 4.299331 4.257652 5.299993 5.282689 44 H 9.813497 8.163252 10.525534 8.999713 10.154570 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282057 3.310856 0.000000 34 H 9.883838 2.593218 1.778188 0.000000 35 H 8.298833 3.058448 4.284851 4.731615 0.000000 36 H 10.024757 2.492396 4.744207 4.530220 1.775857 37 H 9.105264 2.474202 4.898338 4.856634 1.774408 38 H 8.657917 4.034869 2.573321 3.479223 3.482202 39 H 10.487602 4.308076 4.508499 4.616915 3.521166 40 H 13.918801 4.511529 6.141417 4.677859 6.460466 41 H 12.965125 5.798280 6.571214 6.156887 5.546330 42 H 11.840507 4.756651 3.631755 2.540475 6.742613 43 H 6.622564 5.156266 4.672194 5.294763 5.939022 44 H 11.140191 6.907512 4.774929 5.187968 7.120484 45 H 4.583584 6.827933 6.013174 7.077850 6.645007 46 H 4.597191 5.590503 4.285695 5.829755 3.961755 47 H 2.675920 8.947398 7.748271 9.090544 8.164321 48 H 2.675821 8.060437 6.520133 8.177938 6.189052 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154555 4.693011 2.392688 0.000000 40 H 4.968642 6.177923 6.022877 4.948371 0.000000 41 H 4.521348 6.287880 4.732906 2.493788 4.298143 42 H 6.245749 7.042994 4.521810 5.253130 4.320213 43 H 6.830257 5.623413 6.644905 8.319740 9.356410 44 H 7.183594 8.308030 3.707795 4.555667 6.826781 45 H 7.949663 6.654825 7.500700 9.294887 11.201955 46 H 5.632568 5.100779 4.220679 5.945024 9.441370 47 H 9.706952 8.492611 8.837138 10.725138 13.291804 48 H 7.933047 7.349320 6.311232 8.010018 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464137 7.607834 0.000000 44 H 5.538043 4.166697 9.360875 0.000000 45 H 11.637431 9.366089 2.295012 10.335466 0.000000 46 H 8.426565 7.829742 4.766124 7.324147 4.295011 47 H 13.175870 11.238836 4.714298 11.498332 2.454710 48 H 10.460498 10.016863 6.315927 8.906102 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556753392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135608480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2826 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2383 723. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000547 -0.000003530 -0.000002390 2 9 0.000000377 -0.000002310 -0.000000390 3 9 -0.000000479 0.000002051 0.000000455 4 8 -0.000000362 0.000001762 0.000000531 5 7 0.000000151 -0.000000908 0.000003305 6 7 0.000000061 -0.000000506 -0.000001599 7 7 -0.000000001 0.000000519 0.000004439 8 7 0.000000189 -0.000000679 0.000005618 9 7 -0.000000536 0.000001909 -0.000000541 10 6 -0.000000092 0.000000156 0.000000362 11 6 0.000000069 -0.000000442 -0.000001779 12 6 0.000000198 -0.000001194 0.000001459 13 6 -0.000000211 0.000000640 0.000000221 14 6 -0.000000304 0.000001179 -0.000003117 15 6 0.000000137 -0.000001193 -0.000001878 16 6 0.000000287 -0.000000510 -0.000000103 17 6 -0.000000357 0.000002461 0.000000696 18 6 0.000000279 -0.000001475 -0.000001728 19 6 -0.000000089 -0.000000157 -0.000000045 20 6 -0.000000485 0.000002927 0.000000662 21 6 0.000000700 -0.000001912 0.000004286 22 6 0.000000598 -0.000003327 -0.000002278 23 6 -0.000000121 0.000001583 0.000000602 24 6 0.000000082 -0.000000850 -0.000001659 25 6 0.000000008 0.000000642 0.000005669 26 6 0.000000247 -0.000001785 -0.000002163 27 6 -0.000000191 0.000000905 -0.000000792 28 6 0.000000117 -0.000001212 -0.000001733 29 6 -0.000000492 0.000001654 -0.000000607 30 6 -0.000000306 0.000000548 -0.000000955 31 6 0.000000251 0.000001531 -0.000001048 32 1 0.000000234 -0.000001456 -0.000002191 33 1 0.000000292 -0.000001515 0.000001648 34 1 0.000000487 -0.000002585 0.000001073 35 1 -0.000000455 0.000002211 -0.000002765 36 1 -0.000000399 0.000001768 -0.000003110 37 1 -0.000000217 0.000000705 -0.000004532 38 1 -0.000000227 0.000001842 0.000001935 39 1 -0.000000584 0.000003458 0.000000829 40 1 0.000000229 -0.000001184 -0.000000156 41 1 -0.000000756 0.000004309 0.000000976 42 1 0.000000515 -0.000002893 0.000003890 43 1 0.000000745 -0.000004459 -0.000002395 44 1 -0.000000168 0.000001674 0.000006706 45 1 0.000000509 -0.000003209 -0.000002679 46 1 -0.000000282 0.000001734 -0.000000453 47 1 0.000000314 -0.000001922 -0.000002250 48 1 -0.000000506 0.000003045 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001853 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 0.000000094 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 6.41D-11 DEPred=-9.89D-12 R=-6.49D+00 Trust test=-6.49D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00127 0.00324 0.00368 0.00516 0.00612 Eigenvalues --- 0.00890 0.00964 0.01160 0.01476 0.01503 Eigenvalues --- 0.01709 0.01872 0.01947 0.02098 0.02106 Eigenvalues --- 0.02147 0.02161 0.02177 0.02198 0.02205 Eigenvalues --- 0.02213 0.02216 0.02228 0.02251 0.02255 Eigenvalues --- 0.02275 0.02284 0.02289 0.02338 0.02486 Eigenvalues --- 0.02513 0.02648 0.02799 0.03190 0.03930 Eigenvalues --- 0.04951 0.05175 0.05290 0.05561 0.05610 Eigenvalues --- 0.05696 0.06083 0.06445 0.06564 0.07020 Eigenvalues --- 0.07778 0.08379 0.08497 0.09331 0.12256 Eigenvalues --- 0.14566 0.15258 0.15426 0.15943 0.15975 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16030 0.16088 0.16159 0.16456 0.17069 Eigenvalues --- 0.17503 0.19618 0.20914 0.21975 0.22264 Eigenvalues --- 0.22857 0.22979 0.23305 0.23859 0.24042 Eigenvalues --- 0.24230 0.24789 0.24847 0.25017 0.25218 Eigenvalues --- 0.25362 0.25876 0.26144 0.26539 0.27356 Eigenvalues --- 0.28508 0.29083 0.29726 0.30775 0.31998 Eigenvalues --- 0.32620 0.32850 0.33624 0.34507 0.34518 Eigenvalues --- 0.34587 0.34675 0.34829 0.34935 0.35152 Eigenvalues --- 0.35475 0.35489 0.35571 0.35591 0.35655 Eigenvalues --- 0.35734 0.35810 0.36013 0.36065 0.36231 Eigenvalues --- 0.36362 0.40380 0.41731 0.42143 0.42602 Eigenvalues --- 0.43275 0.43650 0.44135 0.46011 0.46419 Eigenvalues --- 0.46629 0.46933 0.47576 0.47784 0.47914 Eigenvalues --- 0.48503 0.49093 0.49894 0.50509 0.52272 Eigenvalues --- 0.52465 0.53556 0.55150 0.56413 0.61254 Eigenvalues --- 0.64501 0.65778 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.71601130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21847 0.78153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 -0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95215 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11328 0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 -0.00000 0.00000 2.11999 A53 2.09696 -0.00000 -0.00000 0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 -0.00000 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-3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.073701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700293 2.596326 2 9 0 -3.549657 -1.001984 1.765923 3 9 0 -6.991695 -0.957350 -1.399714 4 8 0 -0.814812 0.237169 -1.265046 5 7 0 -2.120099 2.019277 0.700910 6 7 0 1.556021 -1.052322 0.249756 7 7 0 -1.849519 2.725928 -0.421297 8 7 0 -3.659706 3.572208 0.623177 9 7 0 8.633978 0.988794 -1.670950 10 6 0 -1.514323 -0.222083 -0.134165 11 6 0 -0.878581 -1.580394 0.289269 12 6 0 -1.368053 0.817731 1.004607 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819062 -2.561684 -0.885885 15 6 0 0.489749 -1.407749 0.898005 16 6 0 -3.943012 -0.807264 0.486964 17 6 0 -3.470920 -0.246539 -1.766912 18 6 0 2.659370 -0.983863 1.074637 19 6 0 -5.286036 -0.989772 0.207531 20 6 0 -4.810015 -0.418971 -2.100413 21 6 0 -3.204845 2.529829 1.300437 22 6 0 2.418028 -1.299670 2.383133 23 6 0 -5.695236 -0.787691 -1.101132 24 6 0 3.954492 -0.573914 0.498165 25 6 0 -2.799898 3.644692 -0.422068 26 6 0 5.152635 -0.726736 1.207150 27 6 0 3.991142 -0.017074 -0.786137 28 6 0 6.358192 -0.324436 0.655381 29 6 0 5.191273 0.386729 -1.349529 30 6 0 6.380407 0.235384 -0.627546 31 6 0 7.626695 0.651758 -1.204670 32 1 0 -1.529846 -1.997155 1.062300 33 1 0 -0.314028 1.082033 1.108778 34 1 0 -1.736525 0.429522 1.952984 35 1 0 -0.160769 -2.178938 -1.666562 36 1 0 -1.815338 -2.714747 -1.307424 37 1 0 -0.436305 -3.526758 -0.545854 38 1 0 -1.013350 1.183836 -1.365602 39 1 0 -2.758270 0.035192 -2.532150 40 1 0 -5.982868 -1.277156 0.984395 41 1 0 -5.163858 -0.271742 -3.113458 42 1 0 -3.614366 2.120771 2.212612 43 1 0 3.102980 -1.306443 3.217972 44 1 0 -2.867323 4.390601 -1.200770 45 1 0 5.153028 -1.174178 2.194768 46 1 0 3.064959 0.097375 -1.336554 47 1 0 7.281097 -0.447568 1.210406 48 1 0 5.211019 0.819518 -2.343259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599508 4.266339 6.292765 0.000000 5 N 5.073832 3.507977 6.083204 2.957137 0.000000 6 N 2.560102 5.326278 8.705929 3.094876 4.811665 7 N 5.960378 4.644537 6.400454 2.824261 1.353484 8 N 7.159511 4.716058 5.975879 4.772974 2.188156 9 N 9.347888 12.814688 15.748736 9.487325 11.060641 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372676 2.392383 3.829940 12 C 3.663079 2.941150 6.368440 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113503 6.398383 2.824423 5.019544 15 C 1.744963 4.151473 7.839284 3.014370 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370180 17 C 6.251622 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247417 9.963241 4.362909 5.657018 19 C 6.542920 2.333184 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943245 3.579004 5.813043 4.189301 1.340436 22 C 1.715500 6.006899 10.147414 5.111002 5.868551 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622513 11.116113 5.149081 6.608056 25 C 7.097774 5.190475 6.301249 4.032665 2.089301 26 C 4.705410 8.724556 12.423111 6.530796 7.790349 27 C 4.969008 8.021640 11.040077 4.836444 6.610998 28 C 6.079410 9.992889 13.521962 7.446840 8.796390 29 C 6.287237 9.382879 12.256989 6.008541 7.766961 30 C 6.759308 10.289118 13.447378 7.223406 8.786676 31 C 8.190312 11.682043 14.707977 8.451898 10.025036 32 H 2.775149 2.359044 6.080666 3.304544 4.075625 33 H 3.333994 3.904390 7.419087 2.568972 2.075253 34 H 3.346766 2.317681 6.385985 3.352949 2.059646 35 H 4.388149 4.965051 6.944425 2.535067 5.202779 36 H 4.787434 3.922612 5.467324 3.117155 5.151433 37 H 3.827420 4.627284 7.092536 3.850669 5.928582 38 H 5.212752 4.584442 6.350311 0.972474 2.488639 39 H 6.458874 4.491710 4.493266 2.328814 3.846625 40 H 6.949301 2.570413 2.608444 5.836263 5.086041 41 H 8.353303 5.191075 2.597685 4.752875 5.390977 42 H 5.823636 3.155205 5.824953 4.845571 2.127998 43 H 2.452358 6.816063 11.106185 6.150551 6.684054 44 H 8.043683 6.192480 6.756523 4.633349 3.130160 45 H 4.439003 8.714946 12.667344 7.041117 8.082583 46 H 4.898491 7.388308 10.112009 3.882948 5.893199 47 H 6.779919 10.859153 14.518443 8.493554 9.732800 48 H 7.108313 9.846455 12.367448 6.149172 8.028180 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980653 2.254748 0.000000 9 N 7.612670 10.699671 12.769953 0.000000 10 C 3.203701 2.980868 4.424125 10.335179 0.000000 11 C 2.491527 4.471245 5.864763 10.046490 1.558355 12 C 3.552056 2.430273 3.603374 10.355118 1.549004 13 C 4.652372 3.361870 4.203451 11.780949 1.536038 14 C 3.034612 5.407082 6.926121 10.128286 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509599 4.206079 4.390739 12.886546 2.574251 17 C 5.475981 3.643513 4.508990 12.168147 2.548477 18 C 1.379310 6.027474 7.803353 6.864806 4.411488 19 C 6.842473 5.100148 4.861005 14.184858 3.864185 20 C 6.815485 4.634044 4.966957 13.524318 3.842718 21 C 6.049924 2.199939 1.323682 12.302912 3.533974 22 C 2.314203 6.502479 7.985705 7.765995 4.791802 23 C 7.380762 5.253308 5.111296 14.450154 4.328392 24 C 2.458302 6.739504 8.670753 5.389313 5.516481 25 C 6.441065 1.321873 1.355381 11.804534 4.085039 26 C 3.736074 7.975142 9.822387 4.831795 6.819247 27 C 2.841589 6.463009 8.567647 4.832244 5.547723 28 C 4.873930 8.822158 10.749099 3.509358 7.912670 29 C 4.224173 7.477046 9.611382 3.509702 6.841986 30 C 5.069768 8.600990 10.653758 2.595168 7.923349 31 C 6.470883 9.732137 11.800546 1.160012 9.244879 32 H 3.327989 4.960924 5.978873 10.940285 2.140712 33 H 2.964873 2.720524 4.198849 9.370292 2.164795 34 H 3.992206 3.305066 3.917076 10.999682 2.197761 35 H 2.808719 5.334818 7.110636 9.347840 2.830129 36 H 4.068725 5.512471 6.830425 11.092185 2.771375 37 H 3.274934 6.411613 7.883671 10.194414 3.500355 38 H 3.769807 1.992220 4.082004 9.654129 1.934946 39 H 5.247360 3.538586 4.824847 11.464481 2.713655 40 H 7.577934 5.923278 5.389238 15.027893 4.725701 41 H 7.554951 5.217145 5.567842 13.930185 4.711450 42 H 6.376066 3.227751 2.152911 12.899044 3.925113 43 H 3.356780 7.350615 8.733162 7.730563 5.807938 44 H 7.162081 2.101104 2.150446 12.003053 4.923932 45 H 4.091013 8.431506 10.132243 5.633758 7.126288 46 H 2.472868 5.647927 7.818959 5.649815 4.745273 47 H 5.836529 9.803146 11.670672 3.492224 8.900456 48 H 4.856596 7.561715 9.750220 3.492463 7.155085 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836896 4.492094 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412571 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860075 5.831908 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829896 2.528359 3.456518 6.032866 5.414471 22 C 3.915445 4.551718 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524730 7.021462 5.352910 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160099 6.704161 8.326895 6.588551 4.722485 27 C 5.226344 5.711797 7.009537 5.442706 4.126750 28 C 7.354070 7.818015 9.424770 7.674226 5.972525 29 C 6.587743 6.982297 8.278092 6.710606 5.511433 30 C 7.538602 7.939879 9.404347 7.728046 6.302940 31 C 8.919309 9.263581 10.706115 9.042049 7.720027 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746594 1.088989 2.863065 4.224717 3.073246 35 H 2.167668 4.191981 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781110 3.754935 39 H 3.755496 3.879912 2.130493 3.635173 4.939399 40 H 5.160320 5.068085 3.424301 5.640289 6.474511 41 H 5.626252 5.705572 3.422498 5.392882 7.024644 42 H 4.988225 2.864107 3.753015 6.272145 5.569776 43 H 4.950271 5.422291 7.181832 5.813750 3.495925 44 H 6.467463 4.458351 4.880812 7.254570 7.021086 45 H 6.338474 6.921610 8.607569 6.861593 4.845856 46 H 4.583636 5.064735 6.148603 4.728564 3.726977 47 H 8.289278 8.743633 10.415969 8.629976 6.865999 48 H 7.054999 7.381896 8.513965 7.065291 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796948 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513235 4.145798 6.840032 4.232422 4.778889 22 C 6.655881 7.280912 1.367531 8.011360 8.551166 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900959 7.770103 1.475710 9.254446 9.142932 25 C 4.685398 4.171397 7.312131 5.296748 4.834333 26 C 9.124470 9.134624 2.509989 10.489723 10.501862 27 C 8.074403 7.529737 2.484105 9.380807 8.907817 28 C 10.313888 10.123488 3.780463 11.671816 11.503573 29 C 9.393268 8.695334 3.763726 10.681442 10.061747 30 C 10.435623 9.928699 4.269673 11.760283 11.305887 31 C 11.783399 11.148099 5.704806 13.093035 12.514815 32 H 2.751403 3.851865 4.310040 3.981760 4.822129 33 H 4.138311 4.472211 3.620799 5.461272 5.724144 34 H 2.923600 4.159665 4.700324 4.202383 5.157161 35 H 4.563389 3.834233 4.110421 5.585222 4.990111 36 H 3.374213 3.007346 5.356602 4.161294 3.855841 37 H 4.556243 4.632463 4.321517 5.524833 5.586084 38 H 3.997423 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414566 4.632639 7.091791 4.060826 5.146072 43 H 7.573215 8.317970 2.212404 8.918443 9.575402 44 H 5.569860 4.710404 8.037828 6.064808 5.264541 45 H 9.262244 9.535613 2.740300 10.628131 10.875714 46 H 7.297619 6.559055 2.673466 8.561846 7.928765 47 H 11.253149 11.158436 4.654718 12.618739 12.536241 48 H 9.718686 8.766112 4.630886 10.953000 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793279 8.844619 0.000000 24 C 7.844295 2.537824 9.783696 0.000000 25 C 2.091393 7.716387 5.337615 8.016561 0.000000 26 C 8.970027 3.031380 11.090906 1.400558 9.219898 27 C 7.913452 3.763511 9.722088 1.400302 7.723943 28 C 10.000730 4.411473 12.189548 2.421720 10.039197 29 C 9.061456 4.946473 10.952491 2.422072 8.679477 30 C 10.042841 5.207785 12.128155 2.794146 9.795081 31 C 11.274971 6.618958 13.399873 4.229301 10.875843 32 H 4.832795 4.220995 4.847032 5.694017 5.970495 33 H 3.238776 3.841956 6.110399 4.619012 3.884618 34 H 2.644441 4.520558 5.145933 5.959116 4.136297 35 H 6.343656 4.880915 5.734598 4.919097 6.513712 36 H 6.019738 5.791722 4.337016 6.413600 6.495820 37 H 6.910561 4.656834 5.955433 5.393363 7.551927 38 H 3.704337 5.656428 5.086936 5.589523 3.183995 39 H 4.594711 7.261951 3.369083 7.390196 4.181228 40 H 4.723391 8.516574 2.161418 9.974071 6.027771 41 H 5.582921 9.420942 2.144300 9.812209 5.307574 42 H 1.080323 6.936734 4.875456 8.215124 3.150750 43 H 7.627750 1.079889 9.814906 2.942622 8.521009 44 H 3.135670 8.553273 5.900993 8.606390 1.080418 45 H 9.185507 2.744350 11.344478 2.162237 9.660144 46 H 7.223641 4.025708 8.807939 2.146646 6.914933 47 H 10.900824 5.074525 13.184995 3.404342 11.001728 48 H 9.328904 5.884772 11.093800 3.405026 8.709040 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073704 7.528164 8.391181 33 H 5.758970 4.830448 6.833904 6.069189 6.967575 34 H 7.025221 6.364621 8.232659 7.674817 8.519473 35 H 6.212840 4.763105 7.164317 5.943695 7.049503 36 H 7.669937 6.423736 8.739152 7.662475 8.737033 37 H 6.492257 5.654901 7.606774 6.901515 7.786395 38 H 6.949008 5.179083 7.790949 6.255637 7.490790 39 H 8.783241 6.971790 9.664345 8.044713 9.337185 40 H 11.151324 10.208010 12.382152 11.535907 12.559328 41 H 11.193959 9.449619 12.122894 10.524912 11.819772 42 H 9.272516 8.450244 10.385370 9.655829 10.560145 43 H 2.929258 4.299325 4.257653 5.299987 5.282686 44 H 9.813508 8.163213 10.525540 8.999672 10.154552 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282044 3.310857 0.000000 34 H 9.883828 2.593220 1.778188 0.000000 35 H 8.298842 3.058448 4.284850 4.731615 0.000000 36 H 10.024765 2.492396 4.744208 4.530220 1.775857 37 H 9.105273 2.474202 4.898338 4.856636 1.774408 38 H 8.657909 4.034870 2.573320 3.479222 3.482200 39 H 10.487605 4.308077 4.508498 4.616913 3.521168 40 H 13.918797 4.511527 6.141416 4.677856 6.460466 41 H 12.965129 5.798280 6.571213 6.156884 5.546333 42 H 11.840492 4.756654 3.631757 2.540476 6.742612 43 H 6.622561 5.156266 4.672201 5.294769 5.939022 44 H 11.140169 6.907514 4.774929 5.187968 7.120480 45 H 4.583585 6.827927 6.013199 7.077871 6.644987 46 H 4.597191 5.590509 4.285645 5.829720 3.961796 47 H 2.675919 8.947394 7.748285 9.090556 8.164309 48 H 2.675821 8.060442 6.520093 8.177907 6.189084 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154558 4.693014 2.392689 0.000000 40 H 4.968643 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287884 4.732908 2.493789 4.298143 42 H 6.245750 7.042996 4.521808 5.253123 4.320212 43 H 6.830255 5.623409 6.644909 8.319744 9.356408 44 H 7.183593 8.308028 3.707793 4.555661 6.826787 45 H 7.949644 6.654794 7.500712 9.294889 11.201955 46 H 5.632600 5.100823 4.220645 5.945024 9.441362 47 H 9.706940 8.492593 8.837146 10.725141 13.291804 48 H 7.933075 7.349357 6.311205 8.010019 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464140 7.607844 0.000000 44 H 5.538040 4.166697 9.360881 0.000000 45 H 11.637431 9.366120 2.295025 10.335496 0.000000 46 H 8.426569 7.829693 4.766116 7.324083 4.295010 47 H 13.175872 11.238856 4.714302 11.498351 2.454711 48 H 10.460503 10.016817 6.315919 8.906038 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558525189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137380232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 5.07D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000585 -0.000003574 -0.000002335 2 9 0.000000401 -0.000002306 -0.000000371 3 9 -0.000000339 0.000002059 0.000000507 4 8 -0.000000312 0.000001665 0.000000605 5 7 0.000000150 -0.000000881 0.000003443 6 7 -0.000000013 -0.000000437 -0.000001678 7 7 0.000000072 0.000000700 0.000004099 8 7 0.000000312 -0.000000853 0.000005877 9 7 -0.000000376 0.000001954 -0.000000605 10 6 0.000000028 0.000000183 0.000000146 11 6 0.000000025 -0.000000409 -0.000001776 12 6 0.000000310 -0.000001427 0.000001549 13 6 -0.000000075 0.000000690 0.000000230 14 6 -0.000000280 0.000001178 -0.000003134 15 6 0.000000231 -0.000001191 -0.000001914 16 6 0.000000070 -0.000000577 0.000000000 17 6 -0.000000444 0.000002436 0.000000579 18 6 0.000000188 -0.000001548 -0.000001879 19 6 0.000000006 -0.000000158 0.000000046 20 6 -0.000000495 0.000002929 0.000000716 21 6 0.000000274 -0.000001622 0.000004310 22 6 0.000000528 -0.000003314 -0.000002141 23 6 -0.000000289 0.000001606 0.000000400 24 6 0.000000157 -0.000000823 -0.000001573 25 6 -0.000000001 0.000000571 0.000005663 26 6 0.000000273 -0.000001802 -0.000002067 27 6 -0.000000188 0.000000895 -0.000000878 28 6 0.000000146 -0.000001103 -0.000001795 29 6 -0.000000282 0.000001626 -0.000000616 30 6 -0.000000160 0.000000624 -0.000001103 31 6 -0.000000225 0.000001372 -0.000000825 32 1 0.000000205 -0.000001420 -0.000002198 33 1 0.000000320 -0.000001507 0.000001651 34 1 0.000000479 -0.000002601 0.000001115 35 1 -0.000000456 0.000002211 -0.000002763 36 1 -0.000000382 0.000001779 -0.000003096 37 1 -0.000000230 0.000000715 -0.000004513 38 1 -0.000000286 0.000001838 0.000001953 39 1 -0.000000573 0.000003461 0.000000837 40 1 0.000000208 -0.000001183 -0.000000168 41 1 -0.000000742 0.000004303 0.000000990 42 1 0.000000624 -0.000002893 0.000003794 43 1 0.000000742 -0.000004457 -0.000002371 44 1 -0.000000138 0.000001660 0.000006704 45 1 0.000000496 -0.000003113 -0.000002696 46 1 -0.000000312 0.000001658 -0.000000486 47 1 0.000000291 -0.000001859 -0.000002211 48 1 -0.000000523 0.000002945 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -4.46D-11 DEPred=-4.07D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00309 0.00360 0.00492 0.00613 Eigenvalues --- 0.00898 0.00941 0.01183 0.01486 0.01493 Eigenvalues --- 0.01705 0.01867 0.01948 0.02093 0.02106 Eigenvalues --- 0.02148 0.02163 0.02173 0.02197 0.02206 Eigenvalues --- 0.02211 0.02214 0.02227 0.02250 0.02257 Eigenvalues --- 0.02275 0.02286 0.02293 0.02338 0.02483 Eigenvalues --- 0.02513 0.02649 0.02808 0.03108 0.03935 Eigenvalues --- 0.04959 0.05192 0.05267 0.05585 0.05610 Eigenvalues --- 0.05690 0.06037 0.06424 0.06535 0.07044 Eigenvalues --- 0.07784 0.08253 0.08463 0.09327 0.12251 Eigenvalues --- 0.14394 0.15228 0.15480 0.15895 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16083 0.16141 0.16455 0.17056 Eigenvalues --- 0.17472 0.19676 0.20598 0.21967 0.22155 Eigenvalues --- 0.22777 0.22850 0.23271 0.23885 0.24054 Eigenvalues --- 0.24157 0.24737 0.24873 0.25009 0.25217 Eigenvalues --- 0.25352 0.25844 0.26133 0.26596 0.27324 Eigenvalues --- 0.28569 0.29018 0.29732 0.30473 0.31928 Eigenvalues --- 0.32534 0.32662 0.33454 0.34512 0.34516 Eigenvalues --- 0.34585 0.34660 0.34851 0.34918 0.35131 Eigenvalues --- 0.35457 0.35489 0.35558 0.35596 0.35653 Eigenvalues --- 0.35730 0.35811 0.36009 0.36059 0.36175 Eigenvalues --- 0.36388 0.40115 0.41563 0.42092 0.42632 Eigenvalues --- 0.43140 0.43654 0.44132 0.45979 0.46288 Eigenvalues --- 0.46549 0.46846 0.47584 0.47777 0.47855 Eigenvalues --- 0.48467 0.49130 0.49550 0.50400 0.52292 Eigenvalues --- 0.52469 0.53537 0.55059 0.56428 0.61421 Eigenvalues --- 0.64558 0.65859 1.28574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.58021633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77409 0.22591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 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-3.13858 D115 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000006 0.000004 NO Predicted change in Energy=-3.051820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700290 2.596327 2 9 0 -3.549658 -1.001986 1.765921 3 9 0 -6.991693 -0.957350 -1.399718 4 8 0 -0.814812 0.237173 -1.265043 5 7 0 -2.120102 2.019277 0.700914 6 7 0 1.556021 -1.052321 0.249756 7 7 0 -1.849520 2.725932 -0.421290 8 7 0 -3.659713 3.572203 0.623179 9 7 0 8.633980 0.988786 -1.670954 10 6 0 -1.514323 -0.222081 -0.134164 11 6 0 -0.878581 -1.580392 0.289269 12 6 0 -1.368054 0.817732 1.004610 13 6 0 -2.998791 -0.433056 -0.467715 14 6 0 -0.819061 -2.561682 -0.885886 15 6 0 0.489750 -1.407747 0.898005 16 6 0 -3.943012 -0.807265 0.486962 17 6 0 -3.470919 -0.246536 -1.766912 18 6 0 2.659371 -0.983862 1.074637 19 6 0 -5.286036 -0.989774 0.207528 20 6 0 -4.810014 -0.418969 -2.100415 21 6 0 -3.204852 2.529824 1.300439 22 6 0 2.418029 -1.299668 2.383133 23 6 0 -5.695235 -0.787691 -1.101135 24 6 0 3.954493 -0.573914 0.498164 25 6 0 -2.799903 3.644692 -0.422062 26 6 0 5.152636 -0.726728 1.207153 27 6 0 3.991144 -0.017083 -0.786142 28 6 0 6.358192 -0.324431 0.655383 29 6 0 5.191276 0.386717 -1.349534 30 6 0 6.380409 0.235380 -0.627548 31 6 0 7.626697 0.651752 -1.204673 32 1 0 -1.529845 -1.997154 1.062300 33 1 0 -0.314030 1.082035 1.108782 34 1 0 -1.736527 0.429520 1.952986 35 1 0 -0.160768 -2.178935 -1.666562 36 1 0 -1.815337 -2.714744 -1.307425 37 1 0 -0.436303 -3.526755 -0.545855 38 1 0 -1.013350 1.183839 -1.365598 39 1 0 -2.758268 0.035197 -2.532149 40 1 0 -5.982869 -1.277159 0.984390 41 1 0 -5.163856 -0.271738 -3.113460 42 1 0 -3.614374 2.120763 2.212611 43 1 0 3.102981 -1.306440 3.217972 44 1 0 -2.867327 4.390602 -1.200763 45 1 0 5.153028 -1.174163 2.194774 46 1 0 3.064962 0.097360 -1.336561 47 1 0 7.281096 -0.447557 1.210410 48 1 0 5.211023 0.819499 -2.343268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599507 4.266339 6.292765 0.000000 5 N 5.073831 3.507977 6.083203 2.957138 0.000000 6 N 2.560102 5.326280 8.705930 3.094877 4.811667 7 N 5.960376 4.644538 6.400456 2.824263 1.353484 8 N 7.159510 4.716055 5.975873 4.772973 2.188155 9 N 9.347888 12.814692 15.748736 9.487326 11.060649 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372676 2.392383 3.829940 12 C 3.663077 2.941150 6.368440 2.407167 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113501 6.398382 2.824423 5.019544 15 C 1.744963 4.151474 7.839284 3.014369 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251622 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247419 9.963241 4.362909 5.657020 19 C 6.542921 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585641 21 C 5.943244 3.579001 5.813037 4.189300 1.340436 22 C 1.715500 6.006901 10.147415 5.111001 5.868551 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622516 11.116114 5.149081 6.608060 25 C 7.097772 5.190475 6.301247 4.032665 2.089301 26 C 4.705410 8.724558 12.423111 6.530796 7.790349 27 C 4.969008 8.021643 11.040077 4.836446 6.611009 28 C 6.079410 9.992891 13.521962 7.446840 8.796392 29 C 6.287237 9.382883 12.256989 6.008543 7.766971 30 C 6.759308 10.289121 13.447378 7.223407 8.786683 31 C 8.190312 11.682046 14.707977 8.451899 10.025043 32 H 2.775150 2.359044 6.080667 3.304544 4.075625 33 H 3.333992 3.904391 7.419087 2.568973 2.075253 34 H 3.346765 2.317682 6.385985 3.352949 2.059646 35 H 4.388150 4.965050 6.944423 2.535068 5.202779 36 H 4.787435 3.922610 5.467323 3.117156 5.151433 37 H 3.827421 4.627283 7.092536 3.850670 5.928582 38 H 5.212750 4.584442 6.350311 0.972474 2.488640 39 H 6.458873 4.491710 4.493266 2.328813 3.846625 40 H 6.949303 2.570413 2.608444 5.836263 5.086041 41 H 8.353303 5.191075 2.597685 4.752874 5.390977 42 H 5.823636 3.155200 5.824945 4.845569 2.127998 43 H 2.452358 6.816066 11.106186 6.150551 6.684054 44 H 8.043681 6.192479 6.756521 4.633349 3.130160 45 H 4.439003 8.714947 12.667345 7.041116 8.082580 46 H 4.898492 7.388313 10.112009 3.882951 5.893214 47 H 6.779919 10.859154 14.518443 8.493554 9.732800 48 H 7.108313 9.846460 12.367447 6.149175 8.028194 6 7 8 9 10 6 N 0.000000 7 N 5.130615 0.000000 8 N 6.980656 2.254749 0.000000 9 N 7.612670 10.699678 12.769964 0.000000 10 C 3.203702 2.980869 4.424123 10.335181 0.000000 11 C 2.491527 4.471246 5.864762 10.046490 1.558355 12 C 3.552059 2.430273 3.603374 10.355124 1.549004 13 C 4.652373 3.361872 4.203447 11.780950 1.536038 14 C 3.034611 5.407083 6.926119 10.128284 2.553861 15 C 1.297494 4.929505 6.487948 8.869690 2.547054 16 C 5.509600 4.206080 4.390735 12.886548 2.574251 17 C 5.475981 3.643515 4.508985 12.168147 2.548477 18 C 1.379310 6.027476 7.803356 6.864806 4.411488 19 C 6.842473 5.100149 4.861000 14.184859 3.864185 20 C 6.815485 4.634046 4.966952 13.524318 3.842718 21 C 6.049927 2.199939 1.323682 12.302923 3.533972 22 C 2.314203 6.502478 7.985707 7.765996 4.791802 23 C 7.380763 5.253309 5.111290 14.450154 4.328392 24 C 2.458302 6.739507 8.670759 5.389313 5.516482 25 C 6.441067 1.321873 1.355381 11.804543 4.085039 26 C 3.736075 7.975141 9.822389 4.831795 6.819247 27 C 2.841588 6.463019 8.567659 4.832245 5.547726 28 C 4.873931 8.822158 10.749103 3.509358 7.912670 29 C 4.224173 7.477056 9.611396 3.509702 6.841989 30 C 5.069768 8.600996 10.653768 2.595168 7.923351 31 C 6.470883 9.732143 11.800557 1.160012 9.244881 32 H 3.327988 4.960924 5.978871 10.940285 2.140712 33 H 2.964877 2.720523 4.198850 9.370299 2.164795 34 H 3.992208 3.305066 3.917076 10.999688 2.197761 35 H 2.808718 5.334820 7.110634 9.347837 2.830129 36 H 4.068724 5.512473 6.830422 11.092182 2.771375 37 H 3.274932 6.411614 7.883668 10.194410 3.500355 38 H 3.769808 1.992222 4.082004 9.654132 1.934946 39 H 5.247359 3.538588 4.824843 11.464480 2.713655 40 H 7.577935 5.923280 5.389233 15.027895 4.725701 41 H 7.554950 5.217147 5.567836 13.930183 4.711450 42 H 6.376069 3.227751 2.152911 12.899055 3.925110 43 H 3.356780 7.350614 8.733164 7.730564 5.807938 44 H 7.162083 2.101104 2.150446 12.003062 4.923932 45 H 4.091014 8.431501 10.132241 5.633758 7.126288 46 H 2.472867 5.647942 7.818976 5.649815 4.745277 47 H 5.836530 9.803144 11.670674 3.492225 8.900456 48 H 4.856595 7.561729 9.750238 3.492463 7.155089 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492094 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860073 5.831909 20 C 4.745067 4.797675 2.438531 4.689777 6.168930 21 C 4.829894 2.528359 3.456514 6.032864 5.414471 22 C 3.915445 4.551718 6.182257 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193308 6.529553 24 C 4.941178 5.524734 7.021462 5.352909 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160099 6.704161 8.326895 6.588552 4.722485 27 C 5.226343 5.711805 7.009538 5.442702 4.126749 28 C 7.354071 7.818016 9.424770 7.674227 5.972525 29 C 6.587743 6.982305 8.278094 6.710601 5.511432 30 C 7.538602 7.939884 9.404348 7.728044 6.302940 31 C 8.919309 9.263586 10.706116 9.042047 7.720027 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863065 4.224716 3.073247 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781111 3.754934 39 H 3.755496 3.879912 2.130492 3.635173 4.939399 40 H 5.160320 5.068085 3.424301 5.640288 6.474512 41 H 5.626253 5.705572 3.422498 5.392882 7.024644 42 H 4.988222 2.864107 3.753010 6.272141 5.569776 43 H 4.950271 5.422291 7.181832 5.813750 3.495925 44 H 6.467463 4.458350 4.880812 7.254571 7.021086 45 H 6.338475 6.921607 8.607569 6.861597 4.845857 46 H 4.583634 5.064746 6.148605 4.728556 3.726976 47 H 8.289279 8.743633 10.415969 8.629978 6.866000 48 H 7.054998 7.381906 8.513967 7.065285 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145794 6.840035 4.232417 4.778884 22 C 6.655882 7.280911 1.367531 8.011361 8.551166 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900960 7.770103 1.475710 9.254447 9.142932 25 C 4.685397 4.171396 7.312133 5.296746 4.834331 26 C 9.124471 9.134623 2.509989 10.489724 10.501862 27 C 8.074405 7.529737 2.484105 9.380809 8.907817 28 C 10.313889 10.123488 3.780463 11.671816 11.503572 29 C 9.393270 8.695334 3.763726 10.681443 10.061747 30 C 10.435625 9.928699 4.269673 11.760285 11.305886 31 C 11.783400 11.148099 5.704806 13.093036 12.514814 32 H 2.751404 3.851866 4.310040 3.981761 4.822130 33 H 4.138312 4.472210 3.620802 5.461272 5.724144 34 H 2.923600 4.159665 4.700326 4.202384 5.157161 35 H 4.563388 3.834232 4.110420 5.585220 4.990110 36 H 3.374211 3.007346 5.356602 4.161292 3.855840 37 H 4.556242 4.632463 4.321516 5.524832 5.586084 38 H 3.997424 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414560 4.632633 7.091795 4.060819 5.146065 43 H 7.573216 8.317970 2.212405 8.918445 9.575402 44 H 5.569860 4.710404 8.037829 6.064807 5.264540 45 H 9.262244 9.535612 2.740300 10.628132 10.875714 46 H 7.297622 6.559056 2.673466 8.561848 7.928765 47 H 11.253149 11.158436 4.654718 12.618739 12.536240 48 H 9.718689 8.766112 4.630886 10.953002 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793274 8.844620 0.000000 24 C 7.844301 2.537824 9.783697 0.000000 25 C 2.091393 7.716387 5.337613 8.016565 0.000000 26 C 8.970030 3.031380 11.090907 1.400558 9.219898 27 C 7.913464 3.763512 9.722088 1.400302 7.723954 28 C 10.000734 4.411473 12.189548 2.421720 10.039199 29 C 9.061469 4.946474 10.952491 2.422072 8.679490 30 C 10.042850 5.207786 12.128155 2.794146 9.795089 31 C 11.274981 6.618959 13.399873 4.229302 10.875852 32 H 4.832793 4.220995 4.847033 5.694017 5.970494 33 H 3.238777 3.841956 6.110399 4.619017 3.884618 34 H 2.644441 4.520559 5.145933 5.959119 4.136297 35 H 6.343654 4.880915 5.734596 4.919096 6.513712 36 H 6.019734 5.791722 4.337015 6.413599 6.495819 37 H 6.910558 4.656834 5.955432 5.393361 7.551926 38 H 3.704336 5.656426 5.086936 5.589524 3.183995 39 H 4.594707 7.261950 3.369083 7.390195 4.181227 40 H 4.723387 8.516576 2.161418 9.974073 6.027769 41 H 5.582916 9.420942 2.144300 9.812208 5.307572 42 H 1.080323 6.936737 4.875449 8.215131 3.150750 43 H 7.627753 1.079889 9.814907 2.942622 8.521009 44 H 3.135670 8.553273 5.900992 8.606394 1.080418 45 H 9.185505 2.744348 11.344478 2.162237 9.660140 46 H 7.223657 4.025709 8.807940 2.146646 6.914949 47 H 10.900826 5.074524 13.184996 3.404342 11.001727 48 H 9.328920 5.884773 11.093800 3.405026 8.709057 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391180 33 H 5.758970 4.830458 6.833906 6.069199 6.967581 34 H 7.025222 6.364629 8.232660 7.674824 8.519478 35 H 6.212841 4.763099 7.164318 5.943690 7.049501 36 H 7.669938 6.423732 8.739153 7.662471 8.737031 37 H 6.492259 5.654894 7.606775 6.901508 7.786392 38 H 6.949007 5.179088 7.790949 6.255641 7.490792 39 H 8.783240 6.971789 9.664344 8.044712 9.337184 40 H 11.151325 10.208012 12.382153 11.535909 12.559329 41 H 11.193958 9.449618 12.122893 10.524911 11.819770 42 H 9.272520 8.450256 10.385375 9.655842 10.560155 43 H 2.929257 4.299327 4.257653 5.299988 5.282686 44 H 9.813508 8.163225 10.525541 8.999684 10.154559 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282051 3.310856 0.000000 34 H 9.883834 2.593219 1.778188 0.000000 35 H 8.298840 3.058448 4.284851 4.731615 0.000000 36 H 10.024762 2.492396 4.744208 4.530219 1.775857 37 H 9.105270 2.474202 4.898339 4.856635 1.774408 38 H 8.657911 4.034870 2.573319 3.479222 3.482201 39 H 10.487604 4.308078 4.508497 4.616912 3.521168 40 H 13.918799 4.511528 6.141417 4.677857 6.460465 41 H 12.965128 5.798281 6.571213 6.156884 5.546332 42 H 11.840503 4.756650 3.631758 2.540476 6.742610 43 H 6.622561 5.156266 4.672201 5.294770 5.939022 44 H 11.140178 6.907513 4.774928 5.187968 7.120481 45 H 4.583585 6.827928 6.013196 7.077869 6.644991 46 H 4.597191 5.590507 4.285660 5.829730 3.961786 47 H 2.675920 8.947395 7.748285 9.090557 8.164311 48 H 2.675821 8.060441 6.520106 8.177917 6.189076 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154559 4.693015 2.392689 0.000000 40 H 4.968640 6.177922 6.022879 4.948371 0.000000 41 H 4.521351 6.287884 4.732908 2.493789 4.298143 42 H 6.245744 7.042992 4.521807 5.253118 4.320204 43 H 6.830255 5.623409 6.644908 8.319743 9.356410 44 H 7.183593 8.308028 3.707793 4.555660 6.826786 45 H 7.949647 6.654800 7.500709 9.294888 11.201956 46 H 5.632592 5.100812 4.220653 5.945024 9.441364 47 H 9.706942 8.492596 8.837144 10.725140 13.291805 48 H 7.933068 7.349347 6.311212 8.010019 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040860 0.000000 43 H 10.464140 7.607847 0.000000 44 H 5.538038 4.166698 9.360881 0.000000 45 H 11.637431 9.366120 2.295022 10.335491 0.000000 46 H 8.426568 7.829708 4.766118 7.324100 4.295010 47 H 13.175871 11.238859 4.714301 11.498349 2.454711 48 H 10.460501 10.016834 6.315921 8.906056 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557767328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136622300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 1770. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000563 -0.000003542 -0.000002335 2 9 0.000000414 -0.000002298 -0.000000361 3 9 -0.000000330 0.000002055 0.000000509 4 8 -0.000000261 0.000001694 0.000000659 5 7 0.000000179 -0.000000964 0.000003475 6 7 -0.000000027 -0.000000387 -0.000001621 7 7 -0.000000031 0.000000577 0.000003917 8 7 0.000000382 -0.000000854 0.000005881 9 7 -0.000000413 0.000001962 -0.000000572 10 6 0.000000007 0.000000169 0.000000132 11 6 0.000000012 -0.000000375 -0.000001792 12 6 0.000000334 -0.000001480 0.000001534 13 6 -0.000000090 0.000000713 0.000000271 14 6 -0.000000271 0.000001187 -0.000003130 15 6 0.000000287 -0.000001280 -0.000001948 16 6 0.000000067 -0.000000583 0.000000010 17 6 -0.000000460 0.000002437 0.000000554 18 6 0.000000162 -0.000001565 -0.000001911 19 6 0.000000000 -0.000000142 0.000000035 20 6 -0.000000498 0.000002919 0.000000715 21 6 0.000000268 -0.000001492 0.000004312 22 6 0.000000547 -0.000003340 -0.000002149 23 6 -0.000000293 0.000001626 0.000000401 24 6 0.000000191 -0.000000824 -0.000001571 25 6 -0.000000019 0.000000652 0.000005759 26 6 0.000000270 -0.000001852 -0.000002105 27 6 -0.000000189 0.000000949 -0.000000855 28 6 0.000000135 -0.000001167 -0.000001802 29 6 -0.000000326 0.000001688 -0.000000596 30 6 -0.000000196 0.000000619 -0.000001069 31 6 -0.000000132 0.000001391 -0.000000889 32 1 0.000000196 -0.000001415 -0.000002192 33 1 0.000000319 -0.000001497 0.000001646 34 1 0.000000473 -0.000002605 0.000001126 35 1 -0.000000459 0.000002206 -0.000002763 36 1 -0.000000383 0.000001776 -0.000003097 37 1 -0.000000227 0.000000715 -0.000004518 38 1 -0.000000291 0.000001826 0.000001966 39 1 -0.000000594 0.000003431 0.000000826 40 1 0.000000210 -0.000001172 -0.000000167 41 1 -0.000000737 0.000004294 0.000000988 42 1 0.000000648 -0.000002879 0.000003805 43 1 0.000000742 -0.000004448 -0.000002370 44 1 -0.000000145 0.000001641 0.000006705 45 1 0.000000504 -0.000003176 -0.000002716 46 1 -0.000000317 0.000001709 -0.000000463 47 1 0.000000305 -0.000001912 -0.000002235 48 1 -0.000000527 0.000003013 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001851 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 0.000000077 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 3.59D-11 DEPred=-3.05D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00316 0.00377 0.00531 0.00653 Eigenvalues --- 0.00887 0.00973 0.01171 0.01476 0.01501 Eigenvalues --- 0.01721 0.01885 0.01953 0.02099 0.02106 Eigenvalues --- 0.02147 0.02161 0.02176 0.02198 0.02205 Eigenvalues --- 0.02214 0.02218 0.02233 0.02250 0.02256 Eigenvalues --- 0.02275 0.02287 0.02293 0.02341 0.02483 Eigenvalues --- 0.02513 0.02665 0.02859 0.03203 0.03942 Eigenvalues --- 0.04961 0.05158 0.05282 0.05559 0.05611 Eigenvalues --- 0.05695 0.06088 0.06434 0.06561 0.07006 Eigenvalues --- 0.07781 0.08381 0.08542 0.09329 0.12235 Eigenvalues --- 0.14573 0.15273 0.15597 0.15934 0.15977 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16087 0.16157 0.16441 0.17069 Eigenvalues --- 0.17524 0.19568 0.20868 0.21975 0.22300 Eigenvalues --- 0.22858 0.23005 0.23393 0.23907 0.24185 Eigenvalues --- 0.24262 0.24848 0.24855 0.24993 0.25123 Eigenvalues --- 0.25373 0.25868 0.26141 0.26614 0.27293 Eigenvalues --- 0.28530 0.29063 0.29720 0.30827 0.32081 Eigenvalues --- 0.32623 0.32822 0.33288 0.34516 0.34518 Eigenvalues --- 0.34599 0.34671 0.34804 0.35074 0.35175 Eigenvalues --- 0.35477 0.35491 0.35563 0.35595 0.35657 Eigenvalues --- 0.35742 0.35826 0.36006 0.36069 0.36240 Eigenvalues --- 0.36250 0.40303 0.41688 0.42129 0.42617 Eigenvalues --- 0.43269 0.43650 0.44279 0.46062 0.46448 Eigenvalues --- 0.46661 0.46888 0.47588 0.47769 0.47874 Eigenvalues --- 0.48474 0.49095 0.49869 0.50406 0.52395 Eigenvalues --- 0.52609 0.53564 0.55060 0.56454 0.61288 Eigenvalues --- 0.64629 0.65439 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.73034192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21643 0.78357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 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3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.375043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700298 2.596324 2 9 0 -3.549656 -1.001976 1.765924 3 9 0 -6.991697 -0.957347 -1.399709 4 8 0 -0.814813 0.237167 -1.265050 5 7 0 -2.120096 2.019276 0.700908 6 7 0 1.556020 -1.052324 0.249754 7 7 0 -1.849521 2.725926 -0.421300 8 7 0 -3.659701 3.572208 0.623183 9 7 0 8.633977 0.988800 -1.670944 10 6 0 -1.514322 -0.222085 -0.134168 11 6 0 -0.878582 -1.580396 0.289265 12 6 0 -1.368049 0.817730 1.004603 13 6 0 -2.998792 -0.433057 -0.467716 14 6 0 -0.819062 -2.561686 -0.885889 15 6 0 0.489748 -1.407752 0.898002 16 6 0 -3.943012 -0.807260 0.486965 17 6 0 -3.470921 -0.246542 -1.766913 18 6 0 2.659369 -0.983865 1.074636 19 6 0 -5.286036 -0.989767 0.207534 20 6 0 -4.810017 -0.418973 -2.100412 21 6 0 -3.204838 2.529830 1.300442 22 6 0 2.418027 -1.299674 2.383132 23 6 0 -5.695238 -0.787689 -1.101129 24 6 0 3.954491 -0.573914 0.498165 25 6 0 -2.799900 3.644691 -0.422066 26 6 0 5.152634 -0.726732 1.207153 27 6 0 3.991142 -0.017077 -0.786138 28 6 0 6.358190 -0.324430 0.655385 29 6 0 5.191274 0.386727 -1.349528 30 6 0 6.380407 0.235387 -0.627543 31 6 0 7.626694 0.651763 -1.204665 32 1 0 -1.529847 -1.997156 1.062296 33 1 0 -0.314024 1.082032 1.108772 34 1 0 -1.736519 0.429521 1.952982 35 1 0 -0.160768 -2.178940 -1.666564 36 1 0 -1.815338 -2.714747 -1.307429 37 1 0 -0.436307 -3.526760 -0.545857 38 1 0 -1.013353 1.183833 -1.365608 39 1 0 -2.758271 0.035186 -2.532152 40 1 0 -5.982869 -1.277147 0.984399 41 1 0 -5.163861 -0.271746 -3.113457 42 1 0 -3.614354 2.120773 2.212619 43 1 0 3.102978 -1.306447 3.217971 44 1 0 -2.867328 4.390599 -1.200769 45 1 0 5.153026 -1.174171 2.194772 46 1 0 3.064960 0.097368 -1.336557 47 1 0 7.281094 -0.447559 1.210412 48 1 0 5.211020 0.819514 -2.343260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599510 4.266339 6.292765 0.000000 5 N 5.073832 3.507972 6.083204 2.957139 0.000000 6 N 2.560102 5.326278 8.705930 3.094878 4.811663 7 N 5.960380 4.644531 6.400450 2.824262 1.353484 8 N 7.159509 4.716051 5.975881 4.772978 2.188155 9 N 9.347888 12.814686 15.748738 9.487325 11.060636 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106401 6.372676 2.392383 3.829940 12 C 3.663078 2.941148 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920809 4.113508 6.398385 2.824422 5.019544 15 C 1.744963 4.151473 7.839283 3.014371 4.312152 16 C 5.234453 1.352176 3.588390 3.734436 3.370177 17 C 6.251621 3.613560 3.610532 2.746043 3.612312 18 C 2.534283 6.247415 9.963240 4.362911 5.657015 19 C 6.542918 2.333184 2.343834 4.864741 4.395558 20 C 7.400459 4.108158 2.353839 4.134006 4.585644 21 C 5.943241 3.578998 5.813047 4.189304 1.340436 22 C 1.715500 6.006896 10.147412 5.111004 5.868549 23 C 7.498075 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622511 11.116114 5.149082 6.608052 25 C 7.097775 5.190468 6.301246 4.032668 2.089301 26 C 4.705410 8.724553 12.423110 6.530797 7.790343 27 C 4.969008 8.021638 11.040078 4.836445 6.610997 28 C 6.079410 9.992886 13.521963 7.446841 8.796384 29 C 6.287237 9.382877 12.256991 6.008542 7.766958 30 C 6.759308 10.289115 13.447379 7.223407 8.786671 31 C 8.190312 11.682040 14.707979 8.451898 10.025030 32 H 2.775149 2.359047 6.080664 3.304544 4.075625 33 H 3.333997 3.904389 7.419087 2.568972 2.075253 34 H 3.346762 2.317680 6.385987 3.352949 2.059646 35 H 4.388148 4.965056 6.944429 2.535067 5.202780 36 H 4.787434 3.922619 5.467326 3.117153 5.151433 37 H 3.827420 4.627290 7.092537 3.850669 5.928582 38 H 5.212755 4.584440 6.350308 0.972474 2.488641 39 H 6.458873 4.491710 4.493266 2.328814 3.846630 40 H 6.949299 2.570413 2.608443 5.836263 5.086038 41 H 8.353301 5.191075 2.597685 4.752875 5.390980 42 H 5.823629 3.155200 5.824961 4.845573 2.127998 43 H 2.452358 6.816060 11.106183 6.150554 6.684051 44 H 8.043685 6.192472 6.756516 4.633352 3.130160 45 H 4.439003 8.714943 12.667344 7.041118 8.082576 46 H 4.898492 7.388308 10.112011 3.882950 5.893200 47 H 6.779919 10.859149 14.518443 8.493555 9.732793 48 H 7.108313 9.846454 12.367450 6.149173 8.028179 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980652 2.254749 0.000000 9 N 7.612670 10.699670 12.769947 0.000000 10 C 3.203700 2.980868 4.424126 10.335178 0.000000 11 C 2.491527 4.471245 5.864764 10.046490 1.558355 12 C 3.552053 2.430273 3.603374 10.355112 1.549004 13 C 4.652372 3.361868 4.203453 11.780949 1.536038 14 C 3.034613 5.407081 6.926123 10.128288 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547054 16 C 5.509599 4.206073 4.390736 12.886545 2.574251 17 C 5.475981 3.643512 4.508997 12.168149 2.548477 18 C 1.379310 6.027476 7.803350 6.864806 4.411487 19 C 6.842473 5.100142 4.861003 14.184857 3.864185 20 C 6.815486 4.634042 4.966964 13.524321 3.842718 21 C 6.049920 2.199939 1.323682 12.302904 3.533975 22 C 2.314204 6.502481 7.985702 7.765995 4.791802 23 C 7.380763 5.253303 5.111298 14.450156 4.328392 24 C 2.458302 6.739505 8.670749 5.389313 5.516480 25 C 6.441065 1.321873 1.355381 11.804532 4.085039 26 C 3.736074 7.975141 9.822380 4.831795 6.819246 27 C 2.841589 6.463012 8.567646 4.832245 5.547723 28 C 4.873931 8.822157 10.749092 3.509358 7.912668 29 C 4.224173 7.477048 9.611381 3.509702 6.841986 30 C 5.069769 8.600990 10.653753 2.595168 7.923348 31 C 6.470883 9.732136 11.800541 1.160012 9.244877 32 H 3.327989 4.960923 5.978873 10.940286 2.140712 33 H 2.964869 2.720526 4.198849 9.370284 2.164795 34 H 3.992200 3.305066 3.917075 10.999673 2.197761 35 H 2.808719 5.334818 7.110639 9.347842 2.830129 36 H 4.068725 5.512469 6.830427 11.092186 2.771374 37 H 3.274935 6.411613 7.883672 10.194418 3.500355 38 H 3.769810 1.992222 4.082008 9.654131 1.934946 39 H 5.247360 3.538588 4.824857 11.464484 2.713655 40 H 7.577934 5.923272 5.389233 15.027892 4.725702 41 H 7.554951 5.217145 5.567851 13.930188 4.711450 42 H 6.376061 3.227751 2.152911 12.899033 3.925115 43 H 3.356780 7.350617 8.733157 7.730563 5.807938 44 H 7.162083 2.101104 2.150446 12.003054 4.923932 45 H 4.091014 8.431504 10.132234 5.633758 7.126287 46 H 2.472867 5.647932 7.818962 5.649816 4.745273 47 H 5.836530 9.803144 11.670663 3.492224 8.900454 48 H 4.856595 7.561718 9.750221 3.492464 7.155085 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836900 4.492093 17 C 3.567528 3.638138 1.394850 3.628836 4.912951 18 C 3.672840 4.412567 5.890418 4.293327 2.217686 19 C 4.447604 4.387823 2.448954 4.860078 5.831908 20 C 4.745065 4.797677 2.438531 4.689777 6.168929 21 C 4.829896 2.528359 3.456520 6.032868 5.414469 22 C 3.915445 4.551715 6.182255 4.770526 2.436298 23 C 5.075604 5.073071 2.792453 5.193311 6.529553 24 C 4.941178 5.524725 7.021461 5.352911 3.586028 25 C 5.612395 3.475239 4.082851 6.531306 6.171835 26 C 6.160099 6.704155 8.326894 6.588553 4.722485 27 C 5.226344 5.711794 7.009537 5.442706 4.126750 28 C 7.354071 7.818008 9.424769 7.674229 5.972525 29 C 6.587743 6.982293 8.278092 6.710606 5.511433 30 C 7.538602 7.939873 9.404346 7.728047 6.302940 31 C 8.919310 9.263575 10.706115 9.042051 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624785 34 H 2.746593 1.088989 2.863067 4.224716 3.073242 35 H 2.167667 4.191980 3.541148 1.090550 2.755886 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781109 3.754937 39 H 3.755493 3.879914 2.130492 3.635169 4.939399 40 H 5.160321 5.068084 3.424301 5.640294 6.474511 41 H 5.626251 5.705574 3.422498 5.392880 7.024643 42 H 4.988225 2.864107 3.753020 6.272147 5.569772 43 H 4.950271 5.422288 7.181831 5.813750 3.495925 44 H 6.467464 4.458351 4.880810 7.254571 7.021088 45 H 6.338475 6.921603 8.607568 6.861596 4.845857 46 H 4.583635 5.064733 6.148603 4.728562 3.726977 47 H 8.289279 8.743626 10.415968 8.629979 6.865999 48 H 7.054998 7.381892 8.513966 7.065291 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796948 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145805 6.840027 4.232422 4.778896 22 C 6.655879 7.280911 1.367531 8.011358 8.551165 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900958 7.770103 1.475710 9.254445 9.142933 25 C 4.685393 4.171400 7.312131 5.296741 4.834334 26 C 9.124468 9.134624 2.509989 10.489722 10.501862 27 C 8.074403 7.529739 2.484105 9.380808 8.907819 28 C 10.313886 10.123489 3.780463 11.671814 11.503574 29 C 9.393268 8.695336 3.763726 10.681442 10.061749 30 C 10.435622 9.928700 4.269673 11.760283 11.305889 31 C 11.783398 11.148101 5.704806 13.093034 12.514817 32 H 2.751404 3.851862 4.310039 3.981760 4.822126 33 H 4.138311 4.472211 3.620795 5.461272 5.724145 34 H 2.923601 4.159667 4.700317 4.202385 5.157163 35 H 4.563394 3.834234 4.110421 5.585226 4.990113 36 H 3.374218 3.007343 5.356603 4.161299 3.855840 37 H 4.556246 4.632461 4.321519 5.524836 5.586083 38 H 3.997421 2.871700 4.913511 5.045308 4.186118 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414568 4.632648 7.091783 4.060831 5.146082 43 H 7.573213 8.317970 2.212405 8.918441 9.575401 44 H 5.569854 4.710405 8.037830 6.064800 5.264540 45 H 9.262242 9.535613 2.740300 10.628130 10.875714 46 H 7.297620 6.559057 2.673466 8.561847 7.928767 47 H 11.253147 11.158437 4.654718 12.618737 12.536241 48 H 9.718686 8.766114 4.630886 10.953001 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793283 8.844618 0.000000 24 C 7.844289 2.537824 9.783696 0.000000 25 C 2.091393 7.716387 5.337611 8.016561 0.000000 26 C 8.970018 3.031380 11.090906 1.400558 9.219896 27 C 7.913449 3.763511 9.722089 1.400302 7.723946 28 C 10.000720 4.411473 12.189548 2.421720 10.039195 29 C 9.061452 4.946473 10.952492 2.422072 8.679479 30 C 10.042834 5.207785 12.128155 2.794146 9.795080 31 C 11.274963 6.618958 13.399874 4.229301 10.875842 32 H 4.832795 4.220994 4.847030 5.694017 5.970494 33 H 3.238775 3.841955 6.110400 4.619006 3.884619 34 H 2.644441 4.520552 5.145935 5.959108 4.136297 35 H 6.343658 4.880915 5.734601 4.919098 6.513714 36 H 6.019741 5.791723 4.337019 6.413600 6.495820 37 H 6.910562 4.656835 5.955434 5.393366 7.551927 38 H 3.704340 5.656431 5.086933 5.589526 3.183998 39 H 4.594719 7.261950 3.369083 7.390197 4.181234 40 H 4.723389 8.516572 2.161418 9.974071 6.027762 41 H 5.582929 9.420942 2.144300 9.812210 5.307577 42 H 1.080323 6.936725 4.875464 8.215115 3.150750 43 H 7.627744 1.079889 9.814904 2.942622 8.521009 44 H 3.135670 8.553275 5.900988 8.606392 1.080418 45 H 9.185496 2.744349 11.344477 2.162237 9.660140 46 H 7.223642 4.025709 8.807940 2.146646 6.914938 47 H 10.900813 5.074524 13.184995 3.404342 11.001724 48 H 9.328902 5.884772 11.093802 3.405026 8.709044 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391181 33 H 5.758962 4.830443 6.833896 6.069183 6.967567 34 H 7.025212 6.364615 8.232649 7.674810 8.519464 35 H 6.212841 4.763104 7.164319 5.943695 7.049504 36 H 7.669939 6.423736 8.739154 7.662475 8.737034 37 H 6.492262 5.654902 7.606779 6.901517 7.786399 38 H 6.949010 5.179086 7.790951 6.255639 7.490792 39 H 8.783242 6.971791 9.664346 8.044715 9.337187 40 H 11.151322 10.208010 12.382150 11.535907 12.559327 41 H 11.193960 9.449621 12.122896 10.524915 11.819774 42 H 9.272504 8.450238 10.385357 9.655821 10.560135 43 H 2.929257 4.299326 4.257653 5.299988 5.282686 44 H 9.813508 8.163219 10.525540 8.999677 10.154554 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282036 3.310859 0.000000 34 H 9.883819 2.593221 1.778188 0.000000 35 H 8.298844 3.058448 4.284848 4.731614 0.000000 36 H 10.024766 2.492396 4.744207 4.530221 1.775857 37 H 9.105277 2.474202 4.898338 4.856635 1.774408 38 H 8.657911 4.034870 2.573320 3.479223 3.482200 39 H 10.487607 4.308074 4.508498 4.616915 3.521167 40 H 13.918797 4.511528 6.141416 4.677858 6.460472 41 H 12.965132 5.798277 6.571214 6.156886 5.546334 42 H 11.840481 4.756654 3.631755 2.540475 6.742615 43 H 6.622561 5.156266 4.672200 5.294763 5.939021 44 H 11.140171 6.907513 4.774930 5.187968 7.120483 45 H 4.583584 6.827927 6.013192 7.077861 6.644989 46 H 4.597191 5.590508 4.285642 5.829716 3.961793 47 H 2.675919 8.947395 7.748277 9.090546 8.164312 48 H 2.675822 8.060442 6.520088 8.177902 6.189083 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816083 0.000000 39 H 3.154552 4.693010 2.392688 0.000000 40 H 4.968649 6.177928 6.022876 4.948371 0.000000 41 H 4.521348 6.287881 4.732906 2.493789 4.298143 42 H 6.245754 7.042997 4.521811 5.253133 4.320213 43 H 6.830256 5.623410 6.644913 8.319744 9.356405 44 H 7.183592 8.308029 3.707795 4.555667 6.826777 45 H 7.949647 6.654800 7.500714 9.294890 11.201953 46 H 5.632597 5.100822 4.220650 5.945026 9.441363 47 H 9.706943 8.492599 8.837147 10.725143 13.291802 48 H 7.933073 7.349358 6.311208 8.010022 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040878 0.000000 43 H 10.464139 7.607833 0.000000 44 H 5.538041 4.166697 9.360884 0.000000 45 H 11.637432 9.366106 2.295023 10.335494 0.000000 46 H 8.426572 7.829691 4.766117 7.324091 4.295010 47 H 13.175874 11.238841 4.714301 11.498349 2.454711 48 H 10.460507 10.016813 6.315920 8.906045 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559309414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138164448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1608 722. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000569 -0.000003523 -0.000002369 2 9 0.000000391 -0.000002327 -0.000000401 3 9 -0.000000406 0.000002043 0.000000469 4 8 -0.000000297 0.000001740 0.000000595 5 7 0.000000234 -0.000000924 0.000003367 6 7 0.000000034 -0.000000427 -0.000001641 7 7 0.000000034 0.000000644 0.000004390 8 7 0.000000140 -0.000000772 0.000005687 9 7 -0.000000316 0.000001950 -0.000000646 10 6 -0.000000075 0.000000197 0.000000243 11 6 0.000000045 -0.000000399 -0.000001779 12 6 0.000000259 -0.000001289 0.000001512 13 6 -0.000000153 0.000000657 0.000000289 14 6 -0.000000286 0.000001172 -0.000003112 15 6 0.000000149 -0.000001267 -0.000001893 16 6 0.000000189 -0.000000554 -0.000000066 17 6 -0.000000435 0.000002466 0.000000610 18 6 0.000000303 -0.000001530 -0.000001774 19 6 -0.000000024 -0.000000183 -0.000000000 20 6 -0.000000488 0.000002945 0.000000688 21 6 0.000000484 -0.000001809 0.000004213 22 6 0.000000544 -0.000003318 -0.000002246 23 6 -0.000000207 0.000001600 0.000000501 24 6 0.000000072 -0.000000825 -0.000001612 25 6 0.000000074 0.000000642 0.000005673 26 6 0.000000286 -0.000001763 -0.000002086 27 6 -0.000000169 0.000000886 -0.000000853 28 6 0.000000166 -0.000001057 -0.000001916 29 6 -0.000000226 0.000001596 -0.000000565 30 6 -0.000000078 0.000000620 -0.000001099 31 6 -0.000000415 0.000001331 -0.000000736 32 1 0.000000208 -0.000001422 -0.000002197 33 1 0.000000290 -0.000001519 0.000001645 34 1 0.000000487 -0.000002611 0.000001102 35 1 -0.000000454 0.000002212 -0.000002774 36 1 -0.000000390 0.000001774 -0.000003102 37 1 -0.000000222 0.000000708 -0.000004522 38 1 -0.000000251 0.000001834 0.000001950 39 1 -0.000000595 0.000003473 0.000000839 40 1 0.000000221 -0.000001198 -0.000000166 41 1 -0.000000748 0.000004316 0.000000987 42 1 0.000000553 -0.000002929 0.000003846 43 1 0.000000740 -0.000004456 -0.000002382 44 1 -0.000000153 0.000001684 0.000006710 45 1 0.000000494 -0.000003132 -0.000002662 46 1 -0.000000306 0.000001673 -0.000000483 47 1 0.000000263 -0.000001875 -0.000002216 48 1 -0.000000533 0.000002947 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000001849 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 0.000000062 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= -2.96D-11 DEPred=-1.38D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00301 0.00324 0.00530 0.00634 Eigenvalues --- 0.00907 0.00926 0.01208 0.01473 0.01484 Eigenvalues --- 0.01704 0.01866 0.01951 0.02093 0.02106 Eigenvalues --- 0.02147 0.02162 0.02172 0.02196 0.02206 Eigenvalues --- 0.02210 0.02214 0.02228 0.02249 0.02257 Eigenvalues --- 0.02275 0.02287 0.02301 0.02340 0.02489 Eigenvalues --- 0.02515 0.02681 0.02805 0.03121 0.03928 Eigenvalues --- 0.04952 0.05182 0.05270 0.05587 0.05609 Eigenvalues --- 0.05688 0.06016 0.06419 0.06534 0.07146 Eigenvalues --- 0.07770 0.08183 0.08478 0.09319 0.12246 Eigenvalues --- 0.14163 0.15198 0.15405 0.15878 0.15977 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16027 0.16072 0.16139 0.16457 0.17055 Eigenvalues --- 0.17450 0.19620 0.20720 0.21905 0.22078 Eigenvalues --- 0.22632 0.22841 0.23194 0.23815 0.24023 Eigenvalues --- 0.24138 0.24724 0.24865 0.25000 0.25209 Eigenvalues --- 0.25279 0.25847 0.26140 0.26562 0.27295 Eigenvalues --- 0.28558 0.29074 0.29707 0.30307 0.31914 Eigenvalues --- 0.32381 0.32688 0.33543 0.34506 0.34516 Eigenvalues --- 0.34586 0.34660 0.34852 0.35008 0.35122 Eigenvalues --- 0.35459 0.35488 0.35548 0.35596 0.35643 Eigenvalues --- 0.35719 0.35808 0.36006 0.36056 0.36166 Eigenvalues --- 0.36458 0.40009 0.41583 0.42087 0.42612 Eigenvalues --- 0.43022 0.43640 0.43931 0.45943 0.46280 Eigenvalues --- 0.46539 0.46843 0.47571 0.47767 0.47856 Eigenvalues --- 0.48472 0.49010 0.49459 0.50424 0.52263 Eigenvalues --- 0.52448 0.53523 0.55058 0.56400 0.61381 Eigenvalues --- 0.64543 0.65962 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.68561047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70066 0.29934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 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0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 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 0.000015 0.000004 NO Predicted change in Energy=-1.662563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763647 -1.700284 2.596333 2 9 0 -3.549660 -1.001993 1.765920 3 9 0 -6.991689 -0.957355 -1.399726 4 8 0 -0.814809 0.237176 -1.265036 5 7 0 -2.120106 2.019280 0.700916 6 7 0 1.556022 -1.052317 0.249759 7 7 0 -1.849515 2.725937 -0.421285 8 7 0 -3.659726 3.572196 0.623164 9 7 0 8.633980 0.988777 -1.670963 10 6 0 -1.514323 -0.222079 -0.134159 11 6 0 -0.878580 -1.580388 0.289276 12 6 0 -1.368059 0.817735 1.004615 13 6 0 -2.998790 -0.433055 -0.467714 14 6 0 -0.819061 -2.561680 -0.885876 15 6 0 0.489751 -1.407742 0.898011 16 6 0 -3.943012 -0.807269 0.486961 17 6 0 -3.470916 -0.246532 -1.766911 18 6 0 2.659373 -0.983858 1.074639 19 6 0 -5.286035 -0.989780 0.207523 20 6 0 -4.810009 -0.418966 -2.100417 21 6 0 -3.204866 2.529819 1.300428 22 6 0 2.418033 -1.299663 2.383136 23 6 0 -5.695232 -0.787694 -1.101140 24 6 0 3.954495 -0.573913 0.498164 25 6 0 -2.799903 3.644692 -0.422067 26 6 0 5.152640 -0.726742 1.207145 27 6 0 3.991143 -0.017070 -0.786137 28 6 0 6.358196 -0.324447 0.655373 29 6 0 5.191274 0.386729 -1.349532 30 6 0 6.380410 0.235376 -0.627553 31 6 0 7.626697 0.651746 -1.204680 32 1 0 -1.529843 -1.997148 1.062309 33 1 0 -0.314035 1.082039 1.108791 34 1 0 -1.736535 0.429524 1.952990 35 1 0 -0.160768 -2.178936 -1.666553 36 1 0 -1.815337 -2.714744 -1.307414 37 1 0 -0.436303 -3.526754 -0.545843 38 1 0 -1.013345 1.183843 -1.365591 39 1 0 -2.758264 0.035205 -2.532145 40 1 0 -5.982869 -1.277169 0.984383 41 1 0 -5.163849 -0.271733 -3.113462 42 1 0 -3.614397 2.120755 2.212595 43 1 0 3.102986 -1.306435 3.217974 44 1 0 -2.867323 4.390602 -1.200767 45 1 0 5.153034 -1.174187 2.194761 46 1 0 3.064959 0.097385 -1.336550 47 1 0 7.281102 -0.447585 1.210393 48 1 0 5.211018 0.819520 -2.343261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599505 4.266339 6.292765 0.000000 5 N 5.073834 3.507983 6.083204 2.957137 0.000000 6 N 2.560103 5.326281 8.705928 3.094873 4.811670 7 N 5.960374 4.644548 6.400464 2.824264 1.353484 8 N 7.159516 4.716059 5.975859 4.772967 2.188156 9 N 9.347888 12.814696 15.748731 9.487323 11.060656 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106395 6.372676 2.392383 3.829940 12 C 3.663080 2.941153 6.368440 2.407167 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855123 14 C 3.920809 4.113493 6.398378 2.824425 5.019544 15 C 1.744963 4.151475 7.839285 3.014367 4.312154 16 C 5.234459 1.352176 3.588390 3.734436 3.370184 17 C 6.251625 3.613560 3.610532 2.746043 3.612306 18 C 2.534283 6.247423 9.963241 4.362906 5.657024 19 C 6.542926 2.333184 2.343834 4.864742 4.395564 20 C 7.400465 4.108158 2.353839 4.134006 4.585639 21 C 5.943251 3.579003 5.813024 4.189295 1.340437 22 C 1.715500 6.006906 10.147418 5.110998 5.868556 23 C 7.498083 3.587400 1.341171 4.989564 4.889584 24 C 3.981524 7.622520 11.116113 5.149078 6.608066 25 C 7.097774 5.190482 6.301248 4.032661 2.089301 26 C 4.705410 8.724564 12.423111 6.530793 7.790362 27 C 4.969008 8.021644 11.040073 4.836441 6.611006 28 C 6.079410 9.992898 13.521961 7.446838 8.796405 29 C 6.287237 9.382884 12.256985 6.008539 7.766971 30 C 6.759308 10.289125 13.447375 7.223404 8.786689 31 C 8.190311 11.682050 14.707973 8.451896 10.025050 32 H 2.775150 2.359039 6.080670 3.304545 4.075624 33 H 3.333991 3.904392 7.419087 2.568973 2.075253 34 H 3.346771 2.317684 6.385984 3.352950 2.059646 35 H 4.388149 4.965043 6.944417 2.535070 5.202780 36 H 4.787434 3.922598 5.467317 3.117160 5.151432 37 H 3.827420 4.627273 7.092532 3.850672 5.928582 38 H 5.212746 4.584445 6.350314 0.972474 2.488639 39 H 6.458875 4.491709 4.493266 2.328814 3.846620 40 H 6.949308 2.570413 2.608444 5.836263 5.086046 41 H 8.353307 5.191075 2.597685 4.752875 5.390973 42 H 5.823647 3.155197 5.824924 4.845563 2.127998 43 H 2.452358 6.816073 11.106191 6.150547 6.684059 44 H 8.043681 6.192488 6.756525 4.633346 3.130160 45 H 4.439004 8.714955 12.667346 7.041115 8.082597 46 H 4.898491 7.388311 10.112004 3.882944 5.893203 47 H 6.779919 10.859162 14.518442 8.493552 9.732816 48 H 7.108312 9.846460 12.367441 6.149170 8.028189 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612669 10.699677 12.769976 0.000000 10 C 3.203702 2.980871 4.424118 10.335182 0.000000 11 C 2.491527 4.471247 5.864757 10.046489 1.558355 12 C 3.552063 2.430273 3.603373 10.355132 1.549004 13 C 4.652372 3.361878 4.203438 11.780949 1.536038 14 C 3.034611 5.407086 6.926112 10.128282 2.553861 15 C 1.297494 4.929504 6.487949 8.869690 2.547054 16 C 5.509599 4.206089 4.390731 12.886549 2.574251 17 C 5.475979 3.643518 4.508968 12.168142 2.548477 18 C 1.379310 6.027474 7.803363 6.864806 4.411489 19 C 6.842473 5.100159 4.860994 14.184859 3.864185 20 C 6.815483 4.634051 4.966933 13.524312 3.842719 21 C 6.049930 2.199939 1.323682 12.302937 3.533966 22 C 2.314204 6.502476 7.985716 7.765995 4.791803 23 C 7.380761 5.253317 5.111276 14.450151 4.328392 24 C 2.458302 6.739505 8.670767 5.389313 5.516483 25 C 6.441066 1.321873 1.355382 11.804546 4.085037 26 C 3.736074 7.975146 9.822408 4.831795 6.819250 27 C 2.841590 6.463009 8.567657 4.832244 5.547725 28 C 4.873930 8.822163 10.749122 3.509357 7.912673 29 C 4.224174 7.477048 9.611396 3.509702 6.841988 30 C 5.069768 8.600994 10.653778 2.595168 7.923352 31 C 6.470883 9.732142 11.800568 1.160012 9.244881 32 H 3.327989 4.960925 5.978867 10.940285 2.140712 33 H 2.964882 2.720521 4.198853 9.370310 2.164795 34 H 3.992214 3.305066 3.917077 10.999699 2.197762 35 H 2.808717 5.334823 7.110628 9.347835 2.830129 36 H 4.068724 5.512477 6.830411 11.092180 2.771374 37 H 3.274932 6.411617 7.883662 10.194408 3.500355 38 H 3.769803 1.992222 4.081998 9.654128 1.934947 39 H 5.247357 3.538587 4.824823 11.464473 2.713655 40 H 7.577935 5.923291 5.389231 15.027895 4.725702 41 H 7.554948 5.217151 5.567814 13.930175 4.711450 42 H 6.376075 3.227751 2.152911 12.899075 3.925103 43 H 3.356780 7.350612 8.733176 7.730563 5.807939 44 H 7.162079 2.101104 2.150446 12.003061 4.923931 45 H 4.091012 8.431510 10.132266 5.633758 7.126291 46 H 2.472869 5.647924 7.818963 5.649815 4.745273 47 H 5.836528 9.803152 11.670699 3.492224 8.900459 48 H 4.856596 7.561716 9.750231 3.492463 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166628 3.088526 1.393913 3.836888 4.492095 17 C 3.567532 3.638136 1.394850 3.628838 4.912952 18 C 3.672840 4.412578 5.890419 4.293325 2.217687 19 C 4.447602 4.387825 2.448954 4.860067 5.831909 20 C 4.745068 4.797674 2.438531 4.689776 6.168931 21 C 4.829890 2.528359 3.456504 6.032857 5.414473 22 C 3.915445 4.551723 6.182259 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193305 6.529554 24 C 4.941178 5.524740 7.021462 5.352908 3.586028 25 C 5.612393 3.475239 4.082850 6.531303 6.171833 26 C 6.160098 6.704173 8.326897 6.588546 4.722484 27 C 5.226345 5.711806 7.009536 5.442706 4.126750 28 C 7.354070 7.818028 9.424771 7.674222 5.972525 29 C 6.587744 6.982308 8.278091 6.710605 5.511433 30 C 7.538601 7.939892 9.404347 7.728042 6.302939 31 C 8.919309 9.263594 10.706115 9.042045 7.720026 32 H 1.093349 2.820119 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073251 35 H 2.167668 4.191984 3.541141 1.090550 2.755885 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017886 1.092470 2.726261 38 H 3.224550 2.424404 2.713399 3.781113 3.754930 39 H 3.755499 3.879910 2.130492 3.635179 4.939399 40 H 5.160318 5.068087 3.424301 5.640279 6.474513 41 H 5.626255 5.705570 3.422498 5.392883 7.024644 42 H 4.988217 2.864107 3.752995 6.272131 5.569780 43 H 4.950271 5.422296 7.181835 5.813749 3.495925 44 H 6.467462 4.458350 4.880812 7.254569 7.021084 45 H 6.338473 6.921622 8.607571 6.861587 4.845856 46 H 4.583637 5.064741 6.148601 4.728566 3.726978 47 H 8.289277 8.743647 10.415971 8.629970 6.865999 48 H 7.055000 7.381906 8.513964 7.065291 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796947 0.000000 19 C 1.383873 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513225 4.145778 6.840044 4.232409 4.778867 22 C 6.655886 7.280912 1.367531 8.011365 8.551167 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770100 1.475710 9.254448 9.142930 25 C 4.685401 4.171389 7.312134 5.296750 4.834325 26 C 9.124474 9.134622 2.509989 10.489726 10.501860 27 C 8.074404 7.529733 2.484105 9.380807 8.907813 28 C 10.313892 10.123486 3.780463 11.671819 11.503570 29 C 9.393270 8.695329 3.763726 10.681442 10.061741 30 C 10.435626 9.928695 4.269673 11.760284 11.305882 31 C 11.783401 11.148095 5.704806 13.093035 12.514809 32 H 2.751403 3.851870 4.310040 3.981761 4.822134 33 H 4.138313 4.472210 3.620808 5.461273 5.724143 34 H 2.923601 4.159663 4.700335 4.202384 5.157159 35 H 4.563382 3.834231 4.110418 5.585213 4.990107 36 H 3.374202 3.007348 5.356601 4.161283 3.855841 37 H 4.556236 4.632465 4.321515 5.524825 5.586085 38 H 3.997427 2.871704 4.913503 5.045314 4.186123 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414547 4.632613 7.091809 4.060803 5.146042 43 H 7.573222 8.317972 2.212404 8.918450 9.575405 44 H 5.569866 4.710399 8.037827 6.064814 5.264537 45 H 9.262249 9.535612 2.740300 10.628136 10.875713 46 H 7.297619 6.559050 2.673466 8.561844 7.928760 47 H 11.253154 11.158434 4.654718 12.618742 12.536238 48 H 9.718686 8.766106 4.630886 10.952999 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888700 0.000000 23 C 4.793260 8.844623 0.000000 24 C 7.844312 2.537824 9.783696 0.000000 25 C 2.091393 7.716389 5.337613 8.016567 0.000000 26 C 8.970050 3.031381 11.090907 1.400558 9.219908 27 C 7.913466 3.763510 9.722085 1.400302 7.723946 28 C 10.000755 4.411474 12.189547 2.421720 10.039209 29 C 9.061473 4.946472 10.952487 2.422072 8.679483 30 C 10.042863 5.207785 12.128152 2.794146 9.795091 31 C 11.274994 6.618958 13.399870 4.229301 10.875855 32 H 4.832788 4.220995 4.847036 5.694017 5.970493 33 H 3.238780 3.841959 6.110399 4.619025 3.884618 34 H 2.644443 4.520569 5.145932 5.959129 4.136297 35 H 6.343649 4.880914 5.734591 4.919094 6.513710 36 H 6.019723 5.791721 4.337010 6.413597 6.495816 37 H 6.910552 4.656832 5.955429 5.393360 7.551924 38 H 3.704331 5.656422 5.086939 5.589519 3.183992 39 H 4.594690 7.261949 3.369083 7.390191 4.181216 40 H 4.723382 8.516582 2.161418 9.974075 6.027776 41 H 5.582897 9.420943 2.144300 9.812205 5.307564 42 H 1.080323 6.936753 4.875427 8.215146 3.150750 43 H 7.627767 1.079889 9.814911 2.942622 8.521013 44 H 3.135670 8.553272 5.900995 8.606392 1.080418 45 H 9.185532 2.744351 11.344480 2.162237 9.660155 46 H 7.223648 4.025707 8.807935 2.146646 6.914931 47 H 10.900852 5.074525 13.184996 3.404342 11.001742 48 H 9.328917 5.884771 11.093795 3.405026 8.709044 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073704 7.528165 8.391180 33 H 5.758984 4.830460 6.833920 6.069204 6.967591 34 H 7.025237 6.364633 8.232676 7.674830 8.519489 35 H 6.212834 4.763104 7.164312 5.943694 7.049499 36 H 7.669932 6.423736 8.739147 7.662474 8.737030 37 H 6.492250 5.654901 7.606767 6.901513 7.786391 38 H 6.949005 5.179079 7.790947 6.255634 7.490788 39 H 8.783237 6.971783 9.664340 8.044706 9.337178 40 H 11.151329 10.208011 12.382157 11.535908 12.559331 41 H 11.193955 9.449612 12.122889 10.524904 11.819764 42 H 9.272545 8.450261 10.385401 9.655849 10.560173 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813514 8.163213 10.525547 8.999673 10.154558 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282061 3.310853 0.000000 34 H 9.883844 2.593217 1.778188 0.000000 35 H 8.298838 3.058448 4.284855 4.731617 0.000000 36 H 10.024761 2.492396 4.744209 4.530217 1.775857 37 H 9.105268 2.474202 4.898340 4.856635 1.774408 38 H 8.657907 4.034869 2.573318 3.479221 3.482204 39 H 10.487598 4.308083 4.508496 4.616910 3.521171 40 H 13.918800 4.511527 6.141418 4.677858 6.460457 41 H 12.965121 5.798286 6.571212 6.156882 5.546331 42 H 11.840522 4.756643 3.631763 2.540477 6.742602 43 H 6.622560 5.156267 4.672204 5.294780 5.939020 44 H 11.140176 6.907512 4.774928 5.187968 7.120479 45 H 4.583584 6.827925 6.013213 7.077888 6.644980 46 H 4.597191 5.590510 4.285655 5.829728 3.961799 47 H 2.675919 8.947393 7.748302 9.090575 8.164303 48 H 2.675821 8.060443 6.520107 8.177919 6.189084 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816086 0.000000 39 H 3.154567 4.693021 2.392689 0.000000 40 H 4.968629 6.177913 6.022883 4.948371 0.000000 41 H 4.521354 6.287887 4.732910 2.493789 4.298143 42 H 6.245729 7.042983 4.521801 5.253099 4.320191 43 H 6.830254 5.623407 6.644903 8.319743 9.356417 44 H 7.183592 8.308027 3.707790 4.555651 6.826796 45 H 7.949638 6.654786 7.500710 9.294886 11.201962 46 H 5.632602 5.100827 4.220640 5.945017 9.441361 47 H 9.706934 8.492585 8.837144 10.725137 13.291810 48 H 7.933075 7.349357 6.311202 8.010011 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040835 0.000000 43 H 10.464142 7.607868 0.000000 44 H 5.538033 4.166697 9.360881 0.000000 45 H 11.637428 9.366152 2.295027 10.335503 0.000000 46 H 8.426562 7.829703 4.766114 7.324078 4.295010 47 H 13.175867 11.238891 4.714304 11.498360 2.454711 48 H 10.460493 10.016835 6.315918 8.906038 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557971679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136826448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3014 2440. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000531 -0.000003563 -0.000002366 2 9 0.000000415 -0.000002278 -0.000000336 3 9 -0.000000363 0.000002066 0.000000496 4 8 -0.000000323 0.000001684 0.000000657 5 7 0.000000167 -0.000000988 0.000003266 6 7 0.000000047 -0.000000452 -0.000001559 7 7 -0.000000150 0.000000421 0.000004012 8 7 0.000000553 -0.000000713 0.000005812 9 7 -0.000000518 0.000001929 -0.000000509 10 6 0.000000028 0.000000133 0.000000204 11 6 0.000000012 -0.000000327 -0.000001829 12 6 0.000000329 -0.000001392 0.000001508 13 6 -0.000000127 0.000000700 0.000000263 14 6 -0.000000272 0.000001165 -0.000003150 15 6 0.000000226 -0.000001259 -0.000001918 16 6 0.000000159 -0.000000561 0.000000011 17 6 -0.000000440 0.000002452 0.000000571 18 6 0.000000285 -0.000001510 -0.000001801 19 6 -0.000000072 -0.000000118 -0.000000052 20 6 -0.000000500 0.000002903 0.000000712 21 6 0.000000383 -0.000001514 0.000004344 22 6 0.000000576 -0.000003325 -0.000002280 23 6 -0.000000222 0.000001616 0.000000476 24 6 0.000000089 -0.000000856 -0.000001621 25 6 -0.000000102 0.000000617 0.000005812 26 6 0.000000220 -0.000001770 -0.000002159 27 6 -0.000000188 0.000000871 -0.000000812 28 6 0.000000064 -0.000001126 -0.000001712 29 6 -0.000000430 0.000001574 -0.000000612 30 6 -0.000000237 0.000000603 -0.000001012 31 6 0.000000152 0.000001485 -0.000001042 32 1 0.000000180 -0.000001431 -0.000002168 33 1 0.000000321 -0.000001495 0.000001664 34 1 0.000000451 -0.000002613 0.000001124 35 1 -0.000000450 0.000002218 -0.000002764 36 1 -0.000000393 0.000001765 -0.000003108 37 1 -0.000000211 0.000000710 -0.000004537 38 1 -0.000000282 0.000001866 0.000001945 39 1 -0.000000591 0.000003414 0.000000805 40 1 0.000000224 -0.000001157 -0.000000161 41 1 -0.000000730 0.000004290 0.000000990 42 1 0.000000589 -0.000002893 0.000003890 43 1 0.000000739 -0.000004434 -0.000002378 44 1 -0.000000161 0.000001638 0.000006710 45 1 0.000000500 -0.000003123 -0.000002639 46 1 -0.000000287 0.000001643 -0.000000494 47 1 0.000000314 -0.000001837 -0.000002198 48 1 -0.000000502 0.000002970 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000001847 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 0.000000102 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 1.77D-11 DEPred=-1.66D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00296 0.00379 0.00477 0.00665 Eigenvalues --- 0.00884 0.00979 0.01132 0.01478 0.01502 Eigenvalues --- 0.01729 0.01867 0.01969 0.02097 0.02105 Eigenvalues --- 0.02144 0.02161 0.02170 0.02197 0.02205 Eigenvalues --- 0.02213 0.02215 0.02232 0.02249 0.02258 Eigenvalues --- 0.02273 0.02285 0.02292 0.02335 0.02477 Eigenvalues --- 0.02511 0.02685 0.02910 0.03121 0.03947 Eigenvalues --- 0.04970 0.05146 0.05238 0.05556 0.05611 Eigenvalues --- 0.05686 0.06046 0.06376 0.06520 0.07040 Eigenvalues --- 0.07810 0.08385 0.08438 0.09339 0.12216 Eigenvalues --- 0.14614 0.15148 0.15387 0.15921 0.15975 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16033 0.16075 0.16150 0.16422 0.17044 Eigenvalues --- 0.17591 0.19454 0.20151 0.21986 0.22147 Eigenvalues --- 0.22840 0.22974 0.23308 0.23930 0.24012 Eigenvalues --- 0.24201 0.24755 0.24857 0.24984 0.25173 Eigenvalues --- 0.25498 0.25854 0.26146 0.26688 0.27087 Eigenvalues --- 0.28506 0.28986 0.29644 0.30792 0.31963 Eigenvalues --- 0.32368 0.32790 0.33068 0.34516 0.34518 Eigenvalues --- 0.34602 0.34660 0.34704 0.34879 0.35167 Eigenvalues --- 0.35451 0.35488 0.35564 0.35588 0.35659 Eigenvalues --- 0.35738 0.35817 0.36020 0.36068 0.36183 Eigenvalues --- 0.36292 0.40251 0.41480 0.42131 0.42611 Eigenvalues --- 0.43133 0.43648 0.44202 0.45979 0.46093 Eigenvalues --- 0.46560 0.46846 0.47565 0.47805 0.47834 Eigenvalues --- 0.48485 0.49022 0.49854 0.50402 0.52276 Eigenvalues --- 0.52480 0.53561 0.55058 0.56388 0.60959 Eigenvalues --- 0.64233 0.65190 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.18915519D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82913573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53444 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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-0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.873229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763634 -1.700306 2.596314 2 9 0 -3.549657 -1.001946 1.765926 3 9 0 -6.991700 -0.957337 -1.399705 4 8 0 -0.814813 0.237165 -1.265060 5 7 0 -2.120086 2.019272 0.700915 6 7 0 1.556019 -1.052331 0.249746 7 7 0 -1.849540 2.725918 -0.421303 8 7 0 -3.659686 3.572213 0.623230 9 7 0 8.633976 0.988810 -1.670930 10 6 0 -1.514320 -0.222086 -0.134178 11 6 0 -0.878583 -1.580401 0.289250 12 6 0 -1.368036 0.817725 1.004597 13 6 0 -2.998792 -0.433054 -0.467721 14 6 0 -0.819061 -2.561686 -0.885908 15 6 0 0.489745 -1.407761 0.897992 16 6 0 -3.943014 -0.807242 0.486966 17 6 0 -3.470921 -0.246554 -1.766919 18 6 0 2.659364 -0.983870 1.074631 19 6 0 -5.286038 -0.989745 0.207537 20 6 0 -4.810018 -0.418983 -2.100417 21 6 0 -3.204809 2.529833 1.300477 22 6 0 2.418018 -1.299677 2.383127 23 6 0 -5.695240 -0.787681 -1.101129 24 6 0 3.954488 -0.573916 0.498165 25 6 0 -2.799914 3.644687 -0.422045 26 6 0 5.152625 -0.726698 1.207171 27 6 0 3.991145 -0.017112 -0.786153 28 6 0 6.358181 -0.324394 0.655407 29 6 0 5.191277 0.386694 -1.349540 30 6 0 6.380404 0.235390 -0.627537 31 6 0 7.626693 0.651769 -1.204655 32 1 0 -1.529852 -1.997163 1.062277 33 1 0 -0.314009 1.082025 1.108753 34 1 0 -1.736494 0.429513 1.952978 35 1 0 -0.160758 -2.178942 -1.666576 36 1 0 -1.815335 -2.714737 -1.307457 37 1 0 -0.436316 -3.526764 -0.545877 38 1 0 -1.013369 1.183826 -1.365626 39 1 0 -2.758271 0.035160 -2.532163 40 1 0 -5.982873 -1.277112 0.984404 41 1 0 -5.163861 -0.271767 -3.113464 42 1 0 -3.614300 2.120780 2.212667 43 1 0 3.102966 -1.306449 3.217969 44 1 0 -2.867360 4.390592 -1.200747 45 1 0 5.153012 -1.174111 2.194802 46 1 0 3.064968 0.097306 -1.336584 47 1 0 7.281081 -0.447494 1.210446 48 1 0 5.211029 0.819454 -2.343283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447666 0.000000 3 F 8.755876 4.676630 0.000000 4 O 4.599510 4.266339 6.292766 0.000000 5 N 5.073819 3.507945 6.083208 2.957144 0.000000 6 N 2.560103 5.326281 8.705929 3.094879 4.811657 7 N 5.960381 4.644495 6.400425 2.824265 1.353483 8 N 7.159488 4.716014 5.975901 4.772995 2.188156 9 N 9.347888 12.814680 15.748740 9.487324 11.060622 10 C 3.850947 2.891569 5.669553 1.406811 2.467391 11 C 2.834395 3.106416 6.372674 2.392382 3.829940 12 C 3.663067 2.941139 6.368446 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419651 2.855124 14 C 3.920812 4.113535 6.398390 2.824419 5.019546 15 C 1.744963 4.151478 7.839280 3.014373 4.312147 16 C 5.234448 1.352176 3.588390 3.734437 3.370166 17 C 6.251612 3.613560 3.610532 2.746045 3.612330 18 C 2.534284 6.247413 9.963237 4.362910 5.657002 19 C 6.542911 2.333183 2.343834 4.864741 4.395549 20 C 7.400450 4.108158 2.353839 4.134008 4.585660 21 C 5.943215 3.578970 5.813079 4.189318 1.340437 22 C 1.715500 6.006890 10.147404 5.111002 5.868530 23 C 7.498068 3.587401 1.341170 4.989565 4.889588 24 C 3.981524 7.622508 11.116112 5.149082 6.608039 25 C 7.097768 5.190426 6.301231 4.032680 2.089301 26 C 4.705409 8.724545 12.423108 6.530793 7.790312 27 C 4.969010 8.021640 11.040080 4.836449 6.611004 28 C 6.079410 9.992877 13.521961 7.446837 8.796355 29 C 6.287238 9.382878 12.256993 6.008545 7.766963 30 C 6.759308 10.289110 13.447379 7.223406 8.786658 31 C 8.190311 11.682034 14.707980 8.451897 10.025017 32 H 2.775152 2.359066 6.080656 3.304542 4.075623 33 H 3.333994 3.904386 7.419091 2.568965 2.075254 34 H 3.346737 2.317676 6.386002 3.352948 2.059645 35 H 4.388146 4.965081 6.944444 2.535069 5.202786 36 H 4.787439 3.922654 5.467332 3.117141 5.151434 37 H 3.827426 4.627314 7.092534 3.850669 5.928582 38 H 5.212766 4.584427 6.350290 0.972474 2.488651 39 H 6.458865 4.491710 4.493265 2.328817 3.846657 40 H 6.949295 2.570415 2.608441 5.836264 5.086024 41 H 8.353291 5.191075 2.597686 4.752876 5.391003 42 H 5.823589 3.155182 5.825021 4.845587 2.127997 43 H 2.452357 6.816051 11.106173 6.150552 6.684030 44 H 8.043683 6.192427 6.756487 4.633362 3.130160 45 H 4.439002 8.714931 12.667340 7.041113 8.082533 46 H 4.898493 7.388315 10.112014 3.882960 5.893229 47 H 6.779918 10.859138 14.518440 8.493550 9.732754 48 H 7.108315 9.846458 12.367454 6.149179 8.028198 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980650 2.254749 0.000000 9 N 7.612669 10.699683 12.769936 0.000000 10 C 3.203699 2.980862 4.424134 10.335173 0.000000 11 C 2.491527 4.471244 5.864768 10.046489 1.558355 12 C 3.552042 2.430275 3.603374 10.355093 1.549004 13 C 4.652372 3.361850 4.203465 11.780947 1.536039 14 C 3.034611 5.407078 6.926136 10.128287 2.553862 15 C 1.297494 4.929513 6.487944 8.869690 2.547053 16 C 5.509600 4.206043 4.390724 12.886543 2.574253 17 C 5.475979 3.643508 4.509038 12.168150 2.548476 18 C 1.379310 6.027484 7.803336 6.864806 4.411483 19 C 6.842473 5.100109 4.860996 14.184855 3.864185 20 C 6.815484 4.634032 4.967006 13.524324 3.842719 21 C 6.049910 2.199939 1.323682 12.302880 3.533985 22 C 2.314203 6.502483 7.985677 7.765995 4.791796 23 C 7.380763 5.253280 5.111317 14.450157 4.328393 24 C 2.458302 6.739515 8.670736 5.389313 5.516476 25 C 6.441073 1.321873 1.355381 11.804543 4.085040 26 C 3.736077 7.975136 9.822344 4.831794 6.819238 27 C 2.841585 6.463043 8.567662 4.832244 5.547724 28 C 4.873933 8.822153 10.749058 3.509357 7.912661 29 C 4.224171 7.477078 9.611394 3.509702 6.841985 30 C 5.069768 8.601002 10.653742 2.595168 7.923343 31 C 6.470883 9.732149 11.800530 1.160012 9.244872 32 H 3.327989 4.960917 5.978871 10.940286 2.140711 33 H 2.964856 2.720535 4.198848 9.370260 2.164793 34 H 3.992180 3.305067 3.917073 10.999645 2.197763 35 H 2.808712 5.334823 7.110660 9.347835 2.830134 36 H 4.068722 5.512455 6.830441 11.092181 2.771372 37 H 3.274940 6.411611 7.883679 10.194428 3.500355 38 H 3.769825 1.992228 4.082025 9.654145 1.934944 39 H 5.247356 3.538601 4.824914 11.464487 2.713655 40 H 7.577938 5.923235 5.389211 15.027891 4.725703 41 H 7.554948 5.217142 5.567908 13.930193 4.711450 42 H 6.376040 3.227750 2.152911 12.898990 3.925127 43 H 3.356780 7.350619 8.733125 7.730564 5.807931 44 H 7.162096 2.101103 2.150446 12.003080 4.923931 45 H 4.091019 8.431486 10.132180 5.633757 7.126276 46 H 2.472860 5.647984 7.819004 5.649816 4.745279 47 H 5.836533 9.803132 11.670615 3.492223 8.900445 48 H 4.856592 7.561762 9.750255 3.492464 7.155088 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528148 0.000000 14 C 1.532142 3.910984 3.075253 0.000000 15 C 1.507546 2.900949 3.871061 2.495358 0.000000 16 C 3.166638 3.088522 1.393914 3.836917 4.492095 17 C 3.567520 3.638148 1.394850 3.628826 4.912945 18 C 3.672839 4.412550 5.890415 4.293328 2.217686 19 C 4.447607 4.387824 2.448954 4.860093 5.831907 20 C 4.745059 4.797687 2.438531 4.689770 6.168925 21 C 4.829899 2.528358 3.456540 6.032880 5.414460 22 C 3.915445 4.551696 6.182249 4.770528 2.436298 23 C 5.075603 5.073077 2.792454 5.193316 6.529550 24 C 4.941178 5.524708 7.021459 5.352911 3.586029 25 C 5.612396 3.475240 4.082843 6.531310 6.171838 26 C 6.160102 6.704125 8.326889 6.588565 4.722487 27 C 5.226339 5.711791 7.009539 5.442692 4.126748 28 C 7.354073 7.817979 9.424764 7.674239 5.972527 29 C 6.587739 6.982287 8.278094 6.710594 5.511431 30 C 7.538600 7.939855 9.404344 7.728046 6.302940 31 C 8.919308 9.263556 10.706112 9.042049 7.720026 32 H 1.093349 2.820125 2.635359 2.149264 2.110250 33 H 2.842330 1.091639 3.462484 4.184540 2.624781 34 H 2.746589 1.088989 2.863075 4.224716 3.073225 35 H 2.167668 4.191980 3.541161 1.090550 2.755881 36 H 2.171105 4.245463 2.704035 1.092561 3.447547 37 H 2.163647 4.706023 4.017889 1.092470 2.726265 38 H 3.224552 2.424412 2.713382 3.781104 3.754949 39 H 3.755481 3.879927 2.130493 3.635148 4.939392 40 H 5.160329 5.068084 3.424302 5.640315 6.474514 41 H 5.626241 5.705586 3.422498 5.392867 7.024636 42 H 4.988228 2.864104 3.753052 6.272162 5.569754 43 H 4.950271 5.422268 7.181823 5.813753 3.495924 44 H 6.467464 4.458352 4.880796 7.254573 7.021094 45 H 6.338481 6.921565 8.607561 6.861617 4.845861 46 H 4.583627 5.064746 6.148609 4.728533 3.726973 47 H 8.289283 8.743591 10.415961 8.629995 6.866002 48 H 7.054992 7.381897 8.513970 7.065270 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796944 0.000000 19 C 1.383873 2.783067 7.992579 0.000000 20 C 2.756264 1.390731 8.135829 2.424668 0.000000 21 C 3.513234 4.145849 6.840003 4.232430 4.778943 22 C 6.655873 7.280904 1.367532 8.011351 8.551158 23 C 2.364895 2.384049 8.635499 1.385960 1.384966 24 C 7.900956 7.770102 1.475710 9.254443 9.142932 25 C 4.685365 4.171414 7.312133 5.296711 4.834342 26 C 9.124463 9.134621 2.509990 10.489716 10.501861 27 C 8.074405 7.529740 2.484105 9.380809 8.907821 28 C 10.313881 10.123487 3.780464 11.671809 11.503573 29 C 9.393269 8.695338 3.763727 10.681443 10.061752 30 C 10.435620 9.928700 4.269673 11.760280 11.305890 31 C 11.783395 11.148101 5.704806 13.093032 12.514819 32 H 2.751408 3.851848 4.310040 3.981760 4.822114 33 H 4.138312 4.472216 3.620778 5.461273 5.724150 34 H 2.923608 4.159680 4.700289 4.202394 5.157180 35 H 4.563416 3.834237 4.110414 5.585248 4.990120 36 H 3.374242 3.007324 5.356602 4.161320 3.855827 37 H 4.556259 4.632446 4.321527 5.524844 5.586069 38 H 3.997407 2.871687 4.913526 5.045290 4.186103 39 H 3.350880 1.082974 6.587728 3.866006 2.145302 40 H 2.151570 3.865454 8.647682 1.082442 3.409999 41 H 3.839309 2.163299 8.902252 3.399922 1.083117 42 H 3.414588 4.632703 7.091745 4.060865 5.146147 43 H 7.573204 8.317962 2.212405 8.918430 9.575393 44 H 5.569819 4.710410 8.037840 6.064759 5.264536 45 H 9.262234 9.535608 2.740301 10.628122 10.875711 46 H 7.297626 6.559061 2.673465 8.561851 7.928771 47 H 11.253140 11.158434 4.654719 12.618731 12.536240 48 H 9.718691 8.766119 4.630887 10.953005 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888647 0.000000 23 C 4.793314 8.844611 0.000000 24 C 7.844265 2.537824 9.783695 0.000000 25 C 2.091392 7.716381 5.337598 8.016567 0.000000 26 C 8.969972 3.031378 11.090903 1.400558 9.219882 27 C 7.913451 3.763514 9.722091 1.400302 7.723978 28 C 10.000676 4.411472 12.189546 2.421720 10.039184 29 C 9.061451 4.946475 10.952494 2.422072 8.679510 30 C 10.042809 5.207785 12.128156 2.794146 9.795089 31 C 11.274939 6.618958 13.399874 4.229301 10.875852 32 H 4.832795 4.220996 4.847023 5.694018 5.970489 33 H 3.238770 3.841940 6.110404 4.618985 3.884624 34 H 2.644438 4.520520 5.145950 5.959080 4.136295 35 H 6.343675 4.880911 5.734617 4.919092 6.513728 36 H 6.019757 5.791725 4.337025 6.413598 6.495816 37 H 6.910568 4.656845 5.955432 5.393376 7.551929 38 H 3.704355 5.656444 5.086916 5.589542 3.184010 39 H 4.594772 7.261944 3.369082 7.390196 4.181270 40 H 4.723386 8.516567 2.161418 9.974070 6.027722 41 H 5.582986 9.420934 2.144300 9.812209 5.307598 42 H 1.080323 6.936674 4.875521 8.215075 3.150749 43 H 7.627703 1.079889 9.814895 2.942623 8.521000 44 H 3.135669 8.553277 5.900961 8.606408 1.080418 45 H 9.185433 2.744344 11.344473 2.162237 9.660110 46 H 7.223668 4.025712 8.807945 2.146646 6.914993 47 H 10.900756 5.074522 13.184993 3.404343 11.001701 48 H 9.328918 5.884775 11.093807 3.405026 8.709093 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435156 32 H 6.803717 6.149691 8.073708 7.528161 8.391181 33 H 5.758927 4.830437 6.833861 6.069174 6.967543 34 H 7.025170 6.364603 8.232609 7.674795 8.519436 35 H 6.212847 4.763082 7.164323 5.943676 7.049497 36 H 7.669948 6.423718 8.739162 7.662458 8.737029 37 H 6.492288 5.654893 7.606803 6.901510 7.786408 38 H 6.949019 5.179113 7.790960 6.255663 7.490808 39 H 8.783240 6.971793 9.664346 8.044718 9.337188 40 H 11.151318 10.208013 12.382146 11.535909 12.559325 41 H 11.193959 9.449622 12.122896 10.524917 11.819776 42 H 9.272439 8.450225 10.385293 9.655805 10.560093 43 H 2.929253 4.299331 4.257651 5.299993 5.282687 44 H 9.813505 8.163262 10.525541 8.999721 10.154577 45 H 1.084248 3.402157 2.131710 3.872975 3.385081 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408297 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282012 3.310865 0.000000 34 H 9.883791 2.593222 1.778188 0.000000 35 H 8.298836 3.058448 4.284839 4.731612 0.000000 36 H 10.024760 2.492399 4.744202 4.530227 1.775857 37 H 9.105286 2.474199 4.898336 4.856631 1.774409 38 H 8.657925 4.034868 2.573329 3.479228 3.482202 39 H 10.487609 4.308057 4.508505 4.616929 3.521159 40 H 13.918795 4.511534 6.141418 4.677867 6.460498 41 H 12.965135 5.798261 6.571220 6.156904 5.546335 42 H 11.840439 4.756656 3.631743 2.540468 6.742633 43 H 6.622562 5.156267 4.672185 5.294728 5.939017 44 H 11.140196 6.907505 4.774936 5.187967 7.120497 45 H 4.583583 6.827935 6.013149 7.077809 6.645004 46 H 4.597191 5.590501 4.285654 5.829719 3.961755 47 H 2.675919 8.947400 7.748236 9.090499 8.164321 48 H 2.675822 8.060437 6.520088 8.177897 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980619 4.816082 0.000000 39 H 3.154516 4.692985 2.392682 0.000000 40 H 4.968679 6.177944 6.022859 4.948370 0.000000 41 H 4.521326 6.287860 4.732892 2.493788 4.298142 42 H 6.245781 7.043004 4.521825 5.253191 4.320236 43 H 6.830259 5.623420 6.644925 8.319738 9.356396 44 H 7.183582 8.308030 3.707804 4.555695 6.826726 45 H 7.949667 6.654839 7.500718 9.294887 11.201947 46 H 5.632565 5.100793 4.220688 5.945030 9.441369 47 H 9.706957 8.492632 8.837153 10.725142 13.291797 48 H 7.933047 7.349340 6.311238 8.010027 11.864761 41 42 43 44 45 41 H 0.000000 42 H 6.040952 0.000000 43 H 10.464131 7.607772 0.000000 44 H 5.538050 4.166697 9.360883 0.000000 45 H 11.637430 9.366023 2.295011 10.335475 0.000000 46 H 8.426573 7.829703 4.766123 7.324157 4.295010 47 H 13.175874 11.238764 4.714297 11.498339 2.454711 48 H 10.460511 10.016814 6.315926 8.906110 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8563188734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8142043826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000002 0.000003 0.000004 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1376 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000456 -0.000003471 -0.000002479 2 9 0.000000383 -0.000002352 -0.000000287 3 9 -0.000000873 0.000002041 0.000000283 4 8 -0.000000639 0.000001965 0.000000272 5 7 -0.000000657 -0.000000621 0.000003724 6 7 -0.000000365 -0.000000718 -0.000001339 7 7 0.000000117 0.000000602 0.000004126 8 7 0.000000386 -0.000001023 0.000005510 9 7 -0.000000683 0.000001804 -0.000000489 10 6 -0.000000113 0.000000030 0.000000733 11 6 0.000000134 -0.000000331 -0.000001798 12 6 0.000000346 -0.000001480 0.000001015 13 6 -0.000000226 0.000000595 0.000000543 14 6 -0.000000371 0.000001231 -0.000003046 15 6 0.000000455 -0.000001085 -0.000002091 16 6 0.000001060 -0.000000301 -0.000000194 17 6 -0.000000626 0.000002557 0.000000306 18 6 0.000000604 -0.000001165 -0.000001479 19 6 -0.000001035 -0.000000183 -0.000000734 20 6 -0.000000273 0.000002928 0.000000582 21 6 0.000000866 -0.000002104 0.000004445 22 6 0.000000602 -0.000003518 -0.000002310 23 6 0.000000504 0.000001486 0.000001363 24 6 0.000000067 -0.000001003 -0.000001744 25 6 0.000000255 0.000000727 0.000005620 26 6 0.000000210 -0.000001620 -0.000002327 27 6 -0.000000204 0.000000841 -0.000000656 28 6 -0.000000109 -0.000001055 -0.000002237 29 6 0.000000012 0.000001547 -0.000000338 30 6 -0.000000130 0.000000558 -0.000000987 31 6 0.000000096 0.000001593 -0.000001005 32 1 0.000000220 -0.000001637 -0.000002045 33 1 0.000000332 -0.000001428 0.000001620 34 1 0.000000388 -0.000002551 0.000001093 35 1 -0.000000516 0.000002182 -0.000002695 36 1 -0.000000470 0.000001727 -0.000003160 37 1 -0.000000173 0.000000661 -0.000004589 38 1 -0.000000018 0.000001928 0.000001963 39 1 -0.000000529 0.000003487 0.000000912 40 1 0.000000402 -0.000001179 -0.000000054 41 1 -0.000000750 0.000004310 0.000001044 42 1 0.000000411 -0.000002843 0.000003867 43 1 0.000000793 -0.000004462 -0.000002407 44 1 -0.000000237 0.000001727 0.000006703 45 1 0.000000497 -0.000003215 -0.000002526 46 1 -0.000000348 0.000001717 -0.000000523 47 1 0.000000285 -0.000001895 -0.000002183 48 1 -0.000000536 0.000002996 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000605 RMS 0.000000154 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= -9.09D-12 DEPred=-5.87D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00311 0.00372 0.00482 0.00613 Eigenvalues --- 0.00892 0.00956 0.01168 0.01471 0.01509 Eigenvalues --- 0.01713 0.01870 0.01954 0.02099 0.02105 Eigenvalues --- 0.02146 0.02162 0.02174 0.02197 0.02205 Eigenvalues --- 0.02212 0.02214 0.02232 0.02250 0.02257 Eigenvalues --- 0.02273 0.02284 0.02290 0.02336 0.02489 Eigenvalues --- 0.02513 0.02673 0.02859 0.03178 0.03954 Eigenvalues --- 0.04957 0.05179 0.05242 0.05560 0.05610 Eigenvalues --- 0.05689 0.06053 0.06405 0.06548 0.07043 Eigenvalues --- 0.07790 0.08343 0.08531 0.09327 0.12235 Eigenvalues --- 0.14381 0.15210 0.15531 0.15883 0.15975 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16030 0.16071 0.16148 0.16438 0.17049 Eigenvalues --- 0.17589 0.19610 0.20523 0.21944 0.22200 Eigenvalues --- 0.22830 0.22879 0.23308 0.23879 0.24033 Eigenvalues --- 0.24221 0.24742 0.24856 0.24988 0.25151 Eigenvalues --- 0.25311 0.25865 0.26247 0.26642 0.27253 Eigenvalues --- 0.28555 0.29183 0.29755 0.30607 0.32043 Eigenvalues --- 0.32487 0.32651 0.33517 0.34510 0.34517 Eigenvalues --- 0.34595 0.34658 0.34818 0.34966 0.35147 Eigenvalues --- 0.35457 0.35488 0.35550 0.35588 0.35651 Eigenvalues --- 0.35728 0.35814 0.36014 0.36064 0.36207 Eigenvalues --- 0.36339 0.40065 0.41654 0.42097 0.42599 Eigenvalues --- 0.43102 0.43658 0.44120 0.45989 0.46473 Eigenvalues --- 0.46581 0.46879 0.47551 0.47776 0.47857 Eigenvalues --- 0.48436 0.49054 0.49724 0.50460 0.52176 Eigenvalues --- 0.52473 0.53536 0.55063 0.56492 0.61360 Eigenvalues --- 0.64450 0.65717 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.42753409D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60845 0.39155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53444 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.551026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763638 -1.700304 2.596319 2 9 0 -3.549655 -1.001971 1.765925 3 9 0 -6.991700 -0.957344 -1.399704 4 8 0 -0.814815 0.237165 -1.265055 5 7 0 -2.120093 2.019274 0.700908 6 7 0 1.556019 -1.052327 0.249751 7 7 0 -1.849525 2.725922 -0.421304 8 7 0 -3.659689 3.572216 0.623198 9 7 0 8.633976 0.988808 -1.670937 10 6 0 -1.514323 -0.222086 -0.134172 11 6 0 -0.878583 -1.580398 0.289259 12 6 0 -1.368045 0.817728 1.004600 13 6 0 -2.998793 -0.433057 -0.467717 14 6 0 -0.819063 -2.561686 -0.885897 15 6 0 0.489747 -1.407756 0.897997 16 6 0 -3.943012 -0.807256 0.486966 17 6 0 -3.470924 -0.246545 -1.766914 18 6 0 2.659367 -0.983868 1.074634 19 6 0 -5.286037 -0.989762 0.207537 20 6 0 -4.810020 -0.418976 -2.100411 21 6 0 -3.204825 2.529835 1.300453 22 6 0 2.418024 -1.299679 2.383129 23 6 0 -5.695240 -0.787687 -1.101126 24 6 0 3.954490 -0.573915 0.498165 25 6 0 -2.799898 3.644692 -0.422060 26 6 0 5.152630 -0.726717 1.207161 27 6 0 3.991144 -0.017092 -0.786144 28 6 0 6.358186 -0.324413 0.655395 29 6 0 5.191275 0.386714 -1.349532 30 6 0 6.380406 0.235390 -0.627539 31 6 0 7.626694 0.651768 -1.204660 32 1 0 -1.529848 -1.997160 1.062289 33 1 0 -0.314020 1.082028 1.108765 34 1 0 -1.736513 0.429518 1.952979 35 1 0 -0.160768 -2.178940 -1.666572 36 1 0 -1.815339 -2.714746 -1.307438 37 1 0 -0.436308 -3.526762 -0.545867 38 1 0 -1.013357 1.183831 -1.365613 39 1 0 -2.758274 0.035179 -2.532155 40 1 0 -5.982869 -1.277139 0.984404 41 1 0 -5.163865 -0.271751 -3.113456 42 1 0 -3.614334 2.120781 2.212634 43 1 0 3.102974 -1.306453 3.217970 44 1 0 -2.867331 4.390600 -1.200763 45 1 0 5.153020 -1.174145 2.194785 46 1 0 3.064964 0.097341 -1.336569 47 1 0 7.281088 -0.447529 1.210428 48 1 0 5.211024 0.819490 -2.343268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755881 4.676630 0.000000 4 O 4.599512 4.266339 6.292764 0.000000 5 N 5.073830 3.507966 6.083205 2.957139 0.000000 6 N 2.560102 5.326277 8.705931 3.094880 4.811660 7 N 5.960381 4.644523 6.400443 2.824261 1.353484 8 N 7.159504 4.716048 5.975896 4.772983 2.188155 9 N 9.347888 12.814683 15.748741 9.487327 11.060629 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372676 2.392383 3.829940 12 C 3.663076 2.941146 6.368441 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113515 6.398387 2.824420 5.019544 15 C 1.744963 4.151473 7.839282 3.014373 4.312151 16 C 5.234449 1.352176 3.588391 3.734436 3.370175 17 C 6.251618 3.613560 3.610532 2.746043 3.612316 18 C 2.534284 6.247413 9.963240 4.362913 5.657011 19 C 6.542914 2.333184 2.343834 4.864741 4.395556 20 C 7.400456 4.108158 2.353839 4.134006 4.585647 21 C 5.943235 3.578997 5.813061 4.189309 1.340436 22 C 1.715500 6.006893 10.147409 5.111006 5.868545 23 C 7.498072 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622509 11.116114 5.149084 6.608048 25 C 7.097774 5.190462 6.301248 4.032671 2.089301 26 C 4.705410 8.724548 12.423110 6.530798 7.790331 27 C 4.969009 8.021639 11.040081 4.836450 6.611000 28 C 6.079410 9.992881 13.521963 7.446842 8.796372 29 C 6.287238 9.382877 12.256994 6.008546 7.766960 30 C 6.759308 10.289113 13.447381 7.223409 8.786666 31 C 8.190312 11.682037 14.707981 8.451900 10.025024 32 H 2.775149 2.359052 6.080662 3.304544 4.075626 33 H 3.333997 3.904388 7.419088 2.568971 2.075254 34 H 3.346757 2.317678 6.385989 3.352949 2.059645 35 H 4.388149 4.965062 6.944432 2.535065 5.202779 36 H 4.787435 3.922628 5.467329 3.117150 5.151434 37 H 3.827421 4.627297 7.092539 3.850668 5.928582 38 H 5.212758 4.584437 6.350305 0.972474 2.488642 39 H 6.458871 4.491710 4.493266 2.328814 3.846635 40 H 6.949295 2.570413 2.608444 5.836263 5.086034 41 H 8.353298 5.191075 2.597685 4.752874 5.390985 42 H 5.823620 3.155204 5.824984 4.845579 2.127998 43 H 2.452358 6.816055 11.106179 6.150556 6.684047 44 H 8.043685 6.192465 6.756515 4.633354 3.130160 45 H 4.439003 8.714936 12.667343 7.041119 8.082559 46 H 4.898493 7.388311 10.112014 3.882956 5.893212 47 H 6.779918 10.859143 14.518443 8.493555 9.732776 48 H 7.108314 9.846455 12.367454 6.149178 8.028186 6 7 8 9 10 6 N 0.000000 7 N 5.130615 0.000000 8 N 6.980650 2.254748 0.000000 9 N 7.612670 10.699671 12.769936 0.000000 10 C 3.203700 2.980865 4.424131 10.335177 0.000000 11 C 2.491527 4.471244 5.864768 10.046490 1.558355 12 C 3.552049 2.430273 3.603374 10.355105 1.549003 13 C 4.652373 3.361863 4.203462 11.780949 1.536038 14 C 3.034613 5.407079 6.926130 10.128289 2.553861 15 C 1.297494 4.929508 6.487947 8.869691 2.547054 16 C 5.509599 4.206066 4.390741 12.886544 2.574251 17 C 5.475982 3.643510 4.509014 12.168152 2.548477 18 C 1.379310 6.027478 7.803344 6.864806 4.411486 19 C 6.842473 5.100134 4.861010 14.184858 3.864185 20 C 6.815487 4.634039 4.966983 13.524324 3.842718 21 C 6.049917 2.199939 1.323682 12.302891 3.533980 22 C 2.314203 6.502482 7.985694 7.765996 4.791801 23 C 7.380763 5.253297 5.111312 14.450158 4.328392 24 C 2.458302 6.739506 8.670742 5.389313 5.516479 25 C 6.441066 1.321873 1.355381 11.804529 4.085041 26 C 3.736076 7.975136 9.822362 4.831795 6.819243 27 C 2.841587 6.463022 8.567650 4.832245 5.547725 28 C 4.873932 8.822151 10.749074 3.509358 7.912666 29 C 4.224172 7.477057 9.611382 3.509702 6.841987 30 C 5.069769 8.600991 10.653744 2.595168 7.923347 31 C 6.470884 9.732137 11.800530 1.160012 9.244877 32 H 3.327989 4.960922 5.978877 10.940286 2.140712 33 H 2.964865 2.720528 4.198847 9.370275 2.164794 34 H 3.992194 3.305066 3.917075 10.999664 2.197761 35 H 2.808720 5.334816 7.110646 9.347843 2.830129 36 H 4.068726 5.512465 6.830437 11.092188 2.771374 37 H 3.274936 6.411611 7.883678 10.194420 3.500355 38 H 3.769813 1.992221 4.082013 9.654133 1.934946 39 H 5.247361 3.538589 4.824876 11.464488 2.713655 40 H 7.577935 5.923263 5.389237 15.027891 4.725702 41 H 7.554952 5.217142 5.567873 13.930194 4.711450 42 H 6.376055 3.227751 2.152911 12.899015 3.925121 43 H 3.356780 7.350619 8.733147 7.730564 5.807937 44 H 7.162085 2.101104 2.150446 12.003055 4.923933 45 H 4.091016 8.431494 10.132210 5.633758 7.126284 46 H 2.472864 5.647951 7.818977 5.649816 4.745277 47 H 5.836531 9.803134 11.670638 3.492224 8.900451 48 H 4.856594 7.561732 9.750230 3.492464 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836904 4.492093 17 C 3.567526 3.638140 1.394850 3.628834 4.912950 18 C 3.672840 4.412562 5.890418 4.293329 2.217687 19 C 4.447605 4.387823 2.448954 4.860083 5.831907 20 C 4.745064 4.797679 2.438531 4.689776 6.168928 21 C 4.829900 2.528359 3.456531 6.032874 5.414467 22 C 3.915445 4.551711 6.182254 4.770527 2.436298 23 C 5.075604 5.073071 2.792453 5.193313 6.529552 24 C 4.941178 5.524720 7.021461 5.352912 3.586028 25 C 5.612397 3.475240 4.082853 6.531308 6.171836 26 C 6.160101 6.704144 8.326893 6.588560 4.722486 27 C 5.226342 5.711794 7.009539 5.442701 4.126749 28 C 7.354072 7.817997 9.424768 7.674235 5.972526 29 C 6.587742 6.982292 8.278094 6.710603 5.511432 30 C 7.538602 7.939867 9.404347 7.728049 6.302940 31 C 8.919310 9.263568 10.706115 9.042052 7.720027 32 H 1.093349 2.820125 2.635362 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863067 4.224717 3.073238 35 H 2.167667 4.191979 3.541150 1.090550 2.755886 36 H 2.171105 4.245463 2.704034 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092470 2.726262 38 H 3.224551 2.424406 2.713393 3.781108 3.754940 39 H 3.755491 3.879916 2.130492 3.635164 4.939398 40 H 5.160323 5.068084 3.424301 5.640300 6.474510 41 H 5.626249 5.705576 3.422498 5.392877 7.024642 42 H 4.988230 2.864107 3.753034 6.272156 5.569769 43 H 4.950271 5.422284 7.181829 5.813751 3.495924 44 H 6.467465 4.458351 4.880810 7.254573 7.021090 45 H 6.338478 6.921589 8.607566 6.861607 4.845859 46 H 4.583632 5.064740 6.148607 4.728551 3.726975 47 H 8.289281 8.743612 10.415966 8.629988 6.866001 48 H 7.054996 7.381895 8.513969 7.065284 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796949 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513240 4.145821 6.840019 4.232431 4.778913 22 C 6.655876 7.280910 1.367531 8.011355 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900956 7.770105 1.475710 9.254444 9.142934 25 C 4.685391 4.171407 7.312130 5.296739 4.834341 26 C 9.124465 9.134625 2.509990 10.489719 10.501863 27 C 8.074404 7.529742 2.484105 9.380809 8.907822 28 C 10.313883 10.123490 3.780463 11.671813 11.503575 29 C 9.393269 8.695339 3.763726 10.681444 10.061753 30 C 10.435621 9.928703 4.269673 11.760283 11.305892 31 C 11.783397 11.148104 5.704806 13.093034 12.514820 32 H 2.751405 3.851859 4.310040 3.981760 4.822123 33 H 4.138311 4.472212 3.620790 5.461272 5.724146 34 H 2.923601 4.159669 4.700309 4.202386 5.157166 35 H 4.563399 3.834234 4.110422 5.585232 4.990114 36 H 3.374225 3.007340 5.356604 4.161306 3.855838 37 H 4.556251 4.632458 4.321521 5.524840 5.586081 38 H 3.997419 2.871699 4.913515 5.045305 4.186116 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414581 4.632667 7.091771 4.060848 5.146104 43 H 7.573209 8.317969 2.212405 8.918436 9.575399 44 H 5.569850 4.710411 8.037831 6.064796 5.264544 45 H 9.262238 9.535613 2.740301 10.628127 10.875715 46 H 7.297623 6.559061 2.673466 8.561850 7.928771 47 H 11.253143 11.158437 4.654718 12.618734 12.536243 48 H 9.718688 8.766119 4.630886 10.953004 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888671 0.000000 23 C 4.793297 8.844615 0.000000 24 C 7.844280 2.537824 9.783697 0.000000 25 C 2.091393 7.716385 5.337614 8.016560 0.000000 26 C 8.969999 3.031379 11.090906 1.400558 9.219885 27 C 7.913450 3.763513 9.722091 1.400302 7.723954 28 C 10.000701 4.411472 12.189548 2.421720 10.039184 29 C 9.061451 4.946474 10.952495 2.422072 8.679486 30 C 10.042822 5.207786 12.128157 2.794146 9.795078 31 C 11.274951 6.618959 13.399876 4.229302 10.875839 32 H 4.832800 4.220994 4.847028 5.694017 5.970496 33 H 3.238772 3.841952 6.110400 4.618999 3.884619 34 H 2.644440 4.520544 5.145937 5.959100 4.136296 35 H 6.343664 4.880916 5.734605 4.919099 6.513717 36 H 6.019750 5.791723 4.337021 6.413601 6.495822 37 H 6.910567 4.656837 5.955435 5.393368 7.551929 38 H 3.704344 5.656435 5.086931 5.589530 3.184001 39 H 4.594735 7.261950 3.369083 7.390199 4.181246 40 H 4.723395 8.516568 2.161418 9.974069 6.027758 41 H 5.582948 9.420940 2.144300 9.812212 5.307587 42 H 1.080323 6.936711 4.875486 8.215102 3.150750 43 H 7.627732 1.079889 9.814901 2.942623 8.521007 44 H 3.135670 8.553275 5.900988 8.606393 1.080418 45 H 9.185471 2.744346 11.344476 2.162237 9.660123 46 H 7.223653 4.025711 8.807944 2.146646 6.914957 47 H 10.900788 5.074523 13.184995 3.404342 11.001708 48 H 9.328906 5.884774 11.093806 3.405026 8.709058 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528163 8.391181 33 H 5.758949 4.830442 6.833883 6.069181 6.967559 34 H 7.025198 6.364613 8.232635 7.674807 8.519455 35 H 6.212848 4.763099 7.164326 5.943691 7.049506 36 H 7.669945 6.423731 8.739160 7.662471 8.737036 37 H 6.492271 5.654895 7.606788 6.901512 7.786401 38 H 6.949010 5.179095 7.790951 6.255646 7.490795 39 H 8.783244 6.971795 9.664349 8.044720 9.337190 40 H 11.151319 10.208011 12.382147 11.535908 12.559326 41 H 11.193962 9.449625 12.122899 10.524919 11.819778 42 H 9.272480 8.450235 10.385333 9.655816 10.560119 43 H 2.929255 4.299328 4.257652 5.299990 5.282687 44 H 9.813501 8.163230 10.525533 8.999687 10.154555 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282028 3.310861 0.000000 34 H 9.883810 2.593223 1.778188 0.000000 35 H 8.298845 3.058448 4.284844 4.731613 0.000000 36 H 10.024767 2.492396 4.744206 4.530223 1.775857 37 H 9.105280 2.474202 4.898337 4.856635 1.774408 38 H 8.657913 4.034870 2.573321 3.479223 3.482199 39 H 10.487611 4.308069 4.508500 4.616917 3.521164 40 H 13.918796 4.511529 6.141416 4.677858 6.460478 41 H 12.965137 5.798272 6.571215 6.156889 5.546334 42 H 11.840465 4.756660 3.631751 2.540474 6.742622 43 H 6.622562 5.156266 4.672198 5.294754 5.939022 44 H 11.140172 6.907514 4.774930 5.187967 7.120485 45 H 4.583584 6.827930 6.013176 7.077843 6.645001 46 H 4.597191 5.590505 4.285650 5.829720 3.961780 47 H 2.675920 8.947396 7.748261 9.090529 8.164321 48 H 2.675821 8.060440 6.520089 8.177902 6.189075 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980635 4.816082 0.000000 39 H 3.154544 4.693004 2.392688 0.000000 40 H 4.968658 6.177934 6.022873 4.948371 0.000000 41 H 4.521344 6.287877 4.732905 2.493789 4.298143 42 H 6.245768 7.043005 4.521815 5.253151 4.320228 43 H 6.830256 5.623411 6.644917 8.319744 9.356400 44 H 7.183593 8.308031 3.707798 4.555676 6.826770 45 H 7.949657 6.654816 7.500712 9.294892 11.201949 46 H 5.632587 5.100807 4.220663 5.945031 9.441366 47 H 9.706951 8.492612 8.837145 10.725145 13.291798 48 H 7.933066 7.349348 6.311218 8.010027 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040902 0.000000 43 H 10.464138 7.607816 0.000000 44 H 5.538049 4.166698 9.360884 0.000000 45 H 11.637433 9.366075 2.295017 10.335480 0.000000 46 H 8.426576 7.829698 4.766120 7.324113 4.295011 47 H 13.175877 11.238811 4.714299 11.498336 2.454711 48 H 10.460512 10.016814 6.315923 8.906063 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558355777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137211036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3440 2643. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000596 -0.000003550 -0.000002373 2 9 0.000000385 -0.000002297 -0.000000407 3 9 -0.000000394 0.000002046 0.000000488 4 8 -0.000000257 0.000001710 0.000000586 5 7 0.000000120 -0.000000876 0.000003566 6 7 0.000000051 -0.000000384 -0.000001696 7 7 0.000000109 0.000000609 0.000004091 8 7 0.000000296 -0.000000874 0.000005872 9 7 -0.000000361 0.000001963 -0.000000613 10 6 -0.000000067 0.000000182 0.000000169 11 6 0.000000030 -0.000000423 -0.000001773 12 6 0.000000286 -0.000001384 0.000001507 13 6 -0.000000160 0.000000696 0.000000172 14 6 -0.000000289 0.000001178 -0.000003132 15 6 0.000000170 -0.000001278 -0.000001845 16 6 0.000000114 -0.000000567 -0.000000022 17 6 -0.000000372 0.000002423 0.000000667 18 6 0.000000207 -0.000001576 -0.000001837 19 6 0.000000058 -0.000000152 0.000000137 20 6 -0.000000473 0.000002928 0.000000687 21 6 0.000000349 -0.000001642 0.000004224 22 6 0.000000523 -0.000003296 -0.000002159 23 6 -0.000000284 0.000001627 0.000000368 24 6 0.000000120 -0.000000816 -0.000001595 25 6 -0.000000063 0.000000646 0.000005688 26 6 0.000000308 -0.000001792 -0.000002045 27 6 -0.000000182 0.000000904 -0.000000903 28 6 0.000000140 -0.000001115 -0.000001750 29 6 -0.000000328 0.000001613 -0.000000626 30 6 -0.000000159 0.000000627 -0.000001121 31 6 -0.000000214 0.000001374 -0.000000834 32 1 0.000000223 -0.000001411 -0.000002202 33 1 0.000000321 -0.000001514 0.000001647 34 1 0.000000488 -0.000002598 0.000001113 35 1 -0.000000459 0.000002203 -0.000002759 36 1 -0.000000374 0.000001786 -0.000003090 37 1 -0.000000233 0.000000709 -0.000004509 38 1 -0.000000286 0.000001823 0.000001953 39 1 -0.000000586 0.000003430 0.000000852 40 1 0.000000198 -0.000001171 -0.000000157 41 1 -0.000000757 0.000004283 0.000000981 42 1 0.000000644 -0.000002857 0.000003792 43 1 0.000000737 -0.000004453 -0.000002379 44 1 -0.000000142 0.000001649 0.000006687 45 1 0.000000495 -0.000003106 -0.000002696 46 1 -0.000000295 0.000001646 -0.000000486 47 1 0.000000287 -0.000001853 -0.000002207 48 1 -0.000000522 0.000002931 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000001845 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 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -2.46D-11 DEPred=-3.55D-11 R= 6.92D-01 Trust test= 6.92D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00308 0.00346 0.00471 0.00624 Eigenvalues --- 0.00895 0.00963 0.01189 0.01484 0.01511 Eigenvalues --- 0.01733 0.01871 0.01958 0.02099 0.02106 Eigenvalues --- 0.02147 0.02163 0.02176 0.02198 0.02205 Eigenvalues --- 0.02213 0.02215 0.02232 0.02251 0.02260 Eigenvalues --- 0.02274 0.02286 0.02291 0.02339 0.02486 Eigenvalues --- 0.02513 0.02677 0.02875 0.03127 0.03951 Eigenvalues --- 0.04963 0.05204 0.05242 0.05582 0.05611 Eigenvalues --- 0.05690 0.06054 0.06382 0.06533 0.07011 Eigenvalues --- 0.07798 0.08343 0.08554 0.09332 0.12232 Eigenvalues --- 0.14543 0.15332 0.15607 0.15900 0.15980 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16035 0.16077 0.16147 0.16470 0.17059 Eigenvalues --- 0.17663 0.19633 0.20374 0.21984 0.22220 Eigenvalues --- 0.22856 0.22957 0.23361 0.23945 0.24088 Eigenvalues --- 0.24271 0.24744 0.24875 0.24995 0.25172 Eigenvalues --- 0.25394 0.25860 0.26196 0.26683 0.27327 Eigenvalues --- 0.28561 0.29126 0.29752 0.30750 0.32051 Eigenvalues --- 0.32513 0.32664 0.33587 0.34513 0.34518 Eigenvalues --- 0.34600 0.34659 0.34832 0.34977 0.35176 Eigenvalues --- 0.35454 0.35489 0.35558 0.35597 0.35655 Eigenvalues --- 0.35735 0.35830 0.36016 0.36067 0.36199 Eigenvalues --- 0.36413 0.40258 0.41525 0.42123 0.42622 Eigenvalues --- 0.43256 0.43653 0.44227 0.46071 0.46467 Eigenvalues --- 0.46632 0.46870 0.47569 0.47784 0.47867 Eigenvalues --- 0.48455 0.49167 0.49736 0.50515 0.52405 Eigenvalues --- 0.52477 0.53552 0.55079 0.56484 0.61404 Eigenvalues --- 0.64469 0.65944 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.50273365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58175 0.41825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 -0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 -0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 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-3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 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 0.000016 0.000004 NO Predicted change in Energy=-8.155372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700295 2.596321 2 9 0 -3.549660 -1.001978 1.765921 3 9 0 -6.991694 -0.957345 -1.399720 4 8 0 -0.814813 0.237176 -1.265046 5 7 0 -2.120101 2.019274 0.700921 6 7 0 1.556021 -1.052324 0.249751 7 7 0 -1.849528 2.725930 -0.421285 8 7 0 -3.659709 3.572204 0.623205 9 7 0 8.633981 0.988788 -1.670950 10 6 0 -1.514323 -0.222081 -0.134167 11 6 0 -0.878581 -1.580394 0.289261 12 6 0 -1.368051 0.817729 1.004610 13 6 0 -2.998792 -0.433054 -0.467717 14 6 0 -0.819061 -2.561679 -0.885897 15 6 0 0.489749 -1.407751 0.897999 16 6 0 -3.943013 -0.807259 0.486961 17 6 0 -3.470919 -0.246538 -1.766915 18 6 0 2.659370 -0.983864 1.074634 19 6 0 -5.286037 -0.989766 0.207527 20 6 0 -4.810013 -0.418969 -2.100418 21 6 0 -3.204843 2.529823 1.300458 22 6 0 2.418026 -1.299671 2.383130 23 6 0 -5.695236 -0.787686 -1.101137 24 6 0 3.954493 -0.573916 0.498163 25 6 0 -2.799908 3.644693 -0.422045 26 6 0 5.152631 -0.726697 1.207166 27 6 0 3.991149 -0.017117 -0.786157 28 6 0 6.358187 -0.324399 0.655398 29 6 0 5.191281 0.386683 -1.349548 30 6 0 6.380410 0.235379 -0.627547 31 6 0 7.626698 0.651753 -1.204671 32 1 0 -1.529846 -1.997158 1.062290 33 1 0 -0.314026 1.082032 1.108778 34 1 0 -1.736519 0.429514 1.952986 35 1 0 -0.160767 -2.178930 -1.666571 36 1 0 -1.815337 -2.714738 -1.307438 37 1 0 -0.436305 -3.526755 -0.545869 38 1 0 -1.013354 1.183842 -1.365600 39 1 0 -2.758267 0.035192 -2.532152 40 1 0 -5.982871 -1.277147 0.984390 41 1 0 -5.163855 -0.271741 -3.113463 42 1 0 -3.614357 2.120762 2.212634 43 1 0 3.102976 -1.306446 3.217970 44 1 0 -2.867339 4.390604 -1.200744 45 1 0 5.153019 -1.174105 2.194800 46 1 0 3.064971 0.097301 -1.336588 47 1 0 7.281088 -0.447499 1.210437 48 1 0 5.211032 0.819440 -2.343293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599507 4.266339 6.292764 0.000000 5 N 5.073825 3.507966 6.083204 2.957140 0.000000 6 N 2.560102 5.326282 8.705930 3.094879 4.811668 7 N 5.960375 4.644525 6.400447 2.824264 1.353484 8 N 7.159501 4.716042 5.975882 4.772980 2.188155 9 N 9.347889 12.814692 15.748737 9.487327 11.060649 10 C 3.850948 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106405 6.372676 2.392383 3.829940 12 C 3.663072 2.941146 6.368442 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920812 4.113511 6.398383 2.824423 5.019545 15 C 1.744963 4.151477 7.839284 3.014371 4.312152 16 C 5.234453 1.352176 3.588391 3.734435 3.370175 17 C 6.251618 3.613560 3.610532 2.746042 3.612316 18 C 2.534284 6.247420 9.963241 4.362910 5.657017 19 C 6.542919 2.333184 2.343834 4.864741 4.395556 20 C 7.400457 4.108158 2.353839 4.134005 4.585647 21 C 5.943233 3.578991 5.813049 4.189306 1.340436 22 C 1.715500 6.006899 10.147412 5.111001 5.868545 23 C 7.498075 3.587400 1.341171 4.989563 4.889584 24 C 3.981525 7.622516 11.116114 5.149083 6.608058 25 C 7.097768 5.190460 6.301243 4.032670 2.089301 26 C 4.705409 8.724554 12.423111 6.530794 7.790332 27 C 4.969010 8.021649 11.040079 4.836452 6.611026 28 C 6.079410 9.992888 13.521962 7.446838 8.796377 29 C 6.287239 9.382888 12.256991 6.008549 7.766987 30 C 6.759309 10.289121 13.447379 7.223409 8.786683 31 C 8.190313 11.682046 14.707978 8.451900 10.025043 32 H 2.775150 2.359052 6.080666 3.304544 4.075624 33 H 3.333990 3.904389 7.419088 2.568971 2.075253 34 H 3.346754 2.317680 6.385991 3.352949 2.059645 35 H 4.388151 4.965059 6.944426 2.535068 5.202781 36 H 4.787437 3.922621 5.467324 3.117153 5.151433 37 H 3.827425 4.627294 7.092535 3.850670 5.928582 38 H 5.212751 4.584438 6.350306 0.972474 2.488643 39 H 6.458869 4.491709 4.493266 2.328813 3.846635 40 H 6.949301 2.570413 2.608444 5.836262 5.086034 41 H 8.353299 5.191075 2.597685 4.752874 5.390985 42 H 5.823621 3.155193 5.824967 4.845575 2.127998 43 H 2.452357 6.816063 11.106183 6.150551 6.684047 44 H 8.043679 6.192463 6.756512 4.633353 3.130160 45 H 4.439002 8.714940 12.667345 7.041113 8.082551 46 H 4.898494 7.388323 10.112012 3.882964 5.893250 47 H 6.779918 10.859148 14.518442 8.493551 9.732776 48 H 7.108315 9.846467 12.367450 6.149183 8.028222 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980657 2.254748 0.000000 9 N 7.612670 10.699686 12.769964 0.000000 10 C 3.203702 2.980867 4.424127 10.335181 0.000000 11 C 2.491527 4.471246 5.864764 10.046489 1.558355 12 C 3.552057 2.430273 3.603374 10.355120 1.549004 13 C 4.652373 3.361866 4.203453 11.780950 1.536038 14 C 3.034611 5.407082 6.926124 10.128283 2.553861 15 C 1.297494 4.929508 6.487948 8.869690 2.547054 16 C 5.509601 4.206069 4.390731 12.886549 2.574251 17 C 5.475980 3.643514 4.509003 12.168148 2.548476 18 C 1.379310 6.027480 7.803352 6.864806 4.411488 19 C 6.842475 5.100137 4.860999 14.184860 3.864185 20 C 6.815485 4.634042 4.966969 13.524319 3.842718 21 C 6.049925 2.199939 1.323682 12.302918 3.533976 22 C 2.314203 6.502479 7.985698 7.765997 4.791800 23 C 7.380763 5.253300 5.111299 14.450155 4.328392 24 C 2.458302 6.739513 8.670756 5.389314 5.516482 25 C 6.441072 1.321873 1.355381 11.804551 4.085039 26 C 3.736077 7.975131 9.822367 4.831795 6.819243 27 C 2.841585 6.463045 8.567681 4.832244 5.547731 28 C 4.873933 8.822151 10.749083 3.509358 7.912667 29 C 4.224171 7.477082 9.611416 3.509702 6.841993 30 C 5.069769 8.601004 10.653767 2.595168 7.923351 31 C 6.470883 9.732151 11.800556 1.160012 9.244880 32 H 3.327988 4.960922 5.978872 10.940285 2.140712 33 H 2.964874 2.720526 4.198849 9.370294 2.164795 34 H 3.992202 3.305066 3.917075 10.999681 2.197762 35 H 2.808717 5.334820 7.110641 9.347836 2.830130 36 H 4.068724 5.512469 6.830427 11.092181 2.771374 37 H 3.274933 6.411613 7.883672 10.194411 3.500355 38 H 3.769813 1.992223 4.082011 9.654137 1.934946 39 H 5.247358 3.538593 4.824866 11.464481 2.713655 40 H 7.577937 5.923265 5.389225 15.027895 4.725702 41 H 7.554949 5.217146 5.567859 13.930184 4.711450 42 H 6.376064 3.227751 2.152911 12.899045 3.925116 43 H 3.356780 7.350615 8.733152 7.730566 5.807936 44 H 7.162089 2.101104 2.150446 12.003075 4.923932 45 H 4.091019 8.431480 10.132203 5.633757 7.126281 46 H 2.472860 5.647989 7.819019 5.649815 4.745287 47 H 5.836533 9.803128 11.670642 3.492225 8.900450 48 H 4.856591 7.561768 9.750275 3.492463 7.155096 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836900 4.492095 17 C 3.567527 3.638140 1.394850 3.628832 4.912949 18 C 3.672840 4.412568 5.890419 4.293328 2.217687 19 C 4.447605 4.387823 2.448954 4.860078 5.831909 20 C 4.745064 4.797679 2.438531 4.689773 6.168928 21 C 4.829896 2.528359 3.456522 6.032868 5.414469 22 C 3.915445 4.551712 6.182254 4.770527 2.436298 23 C 5.075604 5.073072 2.792453 5.193309 6.529553 24 C 4.941178 5.524729 7.021462 5.352909 3.586029 25 C 5.612396 3.475239 4.082850 6.531307 6.171835 26 C 6.160102 6.704146 8.326893 6.588564 4.722487 27 C 5.226340 5.711816 7.009542 5.442689 4.126748 28 C 7.354073 7.818002 9.424768 7.674236 5.972527 29 C 6.587740 6.982313 8.278097 6.710591 5.511431 30 C 7.538602 7.939881 9.404348 7.728043 6.302940 31 C 8.919309 9.263583 10.706116 9.042046 7.720027 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624786 34 H 2.746592 1.088989 2.863068 4.224716 3.073241 35 H 2.167668 4.191981 3.541147 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726263 38 H 3.224551 2.424405 2.713394 3.781110 3.754937 39 H 3.755491 3.879916 2.130492 3.635164 4.939396 40 H 5.160323 5.068084 3.424301 5.640295 6.474513 41 H 5.626249 5.705576 3.422498 5.392875 7.024641 42 H 4.988225 2.864107 3.753023 6.272147 5.569771 43 H 4.950271 5.422284 7.181830 5.813752 3.495924 44 H 6.467464 4.458351 4.880808 7.254572 7.021089 45 H 6.338482 6.921583 8.607565 6.861618 4.845862 46 H 4.583628 5.064771 6.148612 4.728531 3.726973 47 H 8.289283 8.743613 10.415965 8.629993 6.866002 48 H 7.054993 7.381923 8.513973 7.065266 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796947 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513231 4.145812 6.840028 4.232420 4.778902 22 C 6.655880 7.280909 1.367531 8.011359 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900960 7.770102 1.475710 9.254447 9.142932 25 C 4.685388 4.171403 7.312134 5.296736 4.834336 26 C 9.124468 9.134622 2.509990 10.489722 10.501861 27 C 8.074409 7.529740 2.484106 9.380812 8.907819 28 C 10.313886 10.123487 3.780464 11.671815 11.503572 29 C 9.393274 8.695336 3.763727 10.681447 10.061748 30 C 10.435625 9.928699 4.269674 11.760285 11.305887 31 C 11.783401 11.148100 5.704807 13.093037 12.514815 32 H 2.751407 3.851862 4.310040 3.981763 4.822126 33 H 4.138312 4.472212 3.620798 5.461272 5.724146 34 H 2.923602 4.159670 4.700317 4.202387 5.157167 35 H 4.563394 3.834230 4.110421 5.585226 4.990108 36 H 3.374219 3.007339 5.356603 4.161299 3.855835 37 H 4.556248 4.632457 4.321519 5.524836 5.586079 38 H 3.997420 2.871700 4.913512 5.045307 4.186118 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414567 4.632655 7.091784 4.060832 5.146090 43 H 7.573214 8.317967 2.212405 8.918442 9.575399 44 H 5.569848 4.710408 8.037834 6.064793 5.264541 45 H 9.262240 9.535611 2.740301 10.628129 10.875714 46 H 7.297630 6.559060 2.673466 8.561854 7.928768 47 H 11.253145 11.158434 4.654719 12.618736 12.536239 48 H 9.718695 8.766116 4.630887 10.953007 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793286 8.844618 0.000000 24 C 7.844295 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337609 8.016569 0.000000 26 C 8.970005 3.031378 11.090906 1.400558 9.219884 27 C 7.913480 3.763515 9.722091 1.400302 7.723982 28 C 10.000712 4.411472 12.189547 2.421720 10.039188 29 C 9.061484 4.946476 10.952493 2.422072 8.679516 30 C 10.042845 5.207787 12.128156 2.794146 9.795095 31 C 11.274976 6.618960 13.399874 4.229302 10.875859 32 H 4.832794 4.220995 4.847032 5.694017 5.970493 33 H 3.238775 3.841951 6.110400 4.619012 3.884619 34 H 2.644441 4.520548 5.145938 5.959111 4.136296 35 H 6.343660 4.880916 5.734599 4.919096 6.513716 36 H 6.019741 5.791724 4.337016 6.413599 6.495819 37 H 6.910562 4.656838 5.955432 5.393363 7.551928 38 H 3.704342 5.656429 5.086932 5.589529 3.184000 39 H 4.594727 7.261947 3.369083 7.390194 4.181242 40 H 4.723385 8.516575 2.161418 9.974074 6.027754 41 H 5.582938 9.420939 2.144300 9.812208 5.307582 42 H 1.080323 6.936720 4.875470 8.215120 3.150750 43 H 7.627739 1.079889 9.814904 2.942624 8.521006 44 H 3.135670 8.553273 5.900984 8.606401 1.080418 45 H 9.185466 2.744344 11.344477 2.162237 9.660112 46 H 7.223693 4.025713 8.807944 2.146646 6.914998 47 H 10.900793 5.074522 13.184994 3.404343 11.001705 48 H 9.328949 5.884776 11.093804 3.405026 8.709100 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391181 33 H 5.758951 4.830470 6.833889 6.069208 6.967576 34 H 7.025202 6.364635 8.232642 7.674829 8.519471 35 H 6.212852 4.763084 7.164327 5.943677 7.049500 36 H 7.669949 6.423720 8.739161 7.662460 8.737031 37 H 6.492277 5.654878 7.606790 6.901495 7.786393 38 H 6.949004 5.179104 7.790947 6.255655 7.490798 39 H 8.783239 6.971790 9.664343 8.044714 9.337184 40 H 11.151323 10.208016 12.382152 11.535913 12.559330 41 H 11.193958 9.449618 12.122893 10.524912 11.819771 42 H 9.272489 8.450266 10.385347 9.655850 10.560145 43 H 2.929253 4.299332 4.257651 5.299994 5.282689 44 H 9.813497 8.163257 10.525534 8.999716 10.154571 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282046 3.310859 0.000000 34 H 9.883826 2.593220 1.778188 0.000000 35 H 8.298838 3.058448 4.284848 4.731614 0.000000 36 H 10.024761 2.492396 4.744207 4.530221 1.775857 37 H 9.105271 2.474202 4.898339 4.856634 1.774408 38 H 8.657916 4.034870 2.573320 3.479223 3.482201 39 H 10.487604 4.308072 4.508499 4.616917 3.521161 40 H 13.918800 4.511531 6.141417 4.677860 6.460472 41 H 12.965129 5.798276 6.571215 6.156890 5.546329 42 H 11.840493 4.756652 3.631755 2.540475 6.742616 43 H 6.622564 5.156266 4.672197 5.294758 5.939023 44 H 11.140190 6.907512 4.774930 5.187967 7.120486 45 H 4.583584 6.827934 6.013167 7.077839 6.645012 46 H 4.597191 5.590502 4.285690 5.829749 3.961755 47 H 2.675920 8.947398 7.748261 9.090532 8.164326 48 H 2.675821 8.060437 6.520124 8.177929 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816084 0.000000 39 H 3.154546 4.693005 2.392689 0.000000 40 H 4.968650 6.177930 6.022874 4.948371 0.000000 41 H 4.521342 6.287876 4.732906 2.493789 4.298143 42 H 6.245754 7.042996 4.521813 5.253141 4.320212 43 H 6.830257 5.623413 6.644910 8.319740 9.356407 44 H 7.183592 8.308030 3.707798 4.555673 6.826768 45 H 7.949667 6.654831 7.500702 9.294887 11.201953 46 H 5.632568 5.100779 4.220682 5.945026 9.441371 47 H 9.706957 8.492619 8.837138 10.725139 13.291802 48 H 7.933049 7.349323 6.311233 8.010021 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040888 0.000000 43 H 10.464137 7.607826 0.000000 44 H 5.538045 4.166698 9.360881 0.000000 45 H 11.637431 9.366075 2.295010 10.335466 0.000000 46 H 8.426569 7.829738 4.766125 7.324153 4.295011 47 H 13.175872 11.238820 4.714297 11.498331 2.454710 48 H 10.460503 10.016856 6.315927 8.906106 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557438466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136293539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000566 -0.000003558 -0.000002384 2 9 0.000000398 -0.000002292 -0.000000386 3 9 -0.000000392 0.000002055 0.000000490 4 8 -0.000000260 0.000001702 0.000000634 5 7 0.000000251 -0.000000848 0.000003148 6 7 0.000000037 -0.000000386 -0.000001647 7 7 -0.000000165 0.000000392 0.000004311 8 7 0.000000146 -0.000000544 0.000005830 9 7 -0.000000313 0.000001999 -0.000000620 10 6 -0.000000079 0.000000186 0.000000286 11 6 0.000000034 -0.000000365 -0.000001810 12 6 0.000000226 -0.000001271 0.000001517 13 6 -0.000000130 0.000000678 0.000000231 14 6 -0.000000267 0.000001165 -0.000003129 15 6 0.000000180 -0.000001300 -0.000001869 16 6 0.000000139 -0.000000577 -0.000000020 17 6 -0.000000416 0.000002448 0.000000641 18 6 0.000000242 -0.000001563 -0.000001823 19 6 -0.000000020 -0.000000146 0.000000004 20 6 -0.000000528 0.000002921 0.000000710 21 6 0.000000623 -0.000001827 0.000004299 22 6 0.000000554 -0.000003317 -0.000002211 23 6 -0.000000189 0.000001621 0.000000464 24 6 0.000000102 -0.000000836 -0.000001598 25 6 0.000000148 0.000000526 0.000005666 26 6 0.000000301 -0.000001863 -0.000002118 27 6 -0.000000185 0.000000972 -0.000000853 28 6 0.000000160 -0.000001125 -0.000001954 29 6 -0.000000222 0.000001694 -0.000000503 30 6 -0.000000035 0.000000666 -0.000001120 31 6 -0.000000465 0.000001274 -0.000000744 32 1 0.000000211 -0.000001410 -0.000002201 33 1 0.000000279 -0.000001530 0.000001651 34 1 0.000000499 -0.000002608 0.000001096 35 1 -0.000000452 0.000002207 -0.000002770 36 1 -0.000000381 0.000001773 -0.000003091 37 1 -0.000000220 0.000000710 -0.000004518 38 1 -0.000000285 0.000001842 0.000001948 39 1 -0.000000602 0.000003431 0.000000815 40 1 0.000000215 -0.000001171 -0.000000165 41 1 -0.000000744 0.000004294 0.000000983 42 1 0.000000570 -0.000002864 0.000003878 43 1 0.000000741 -0.000004446 -0.000002376 44 1 -0.000000177 0.000001682 0.000006693 45 1 0.000000504 -0.000003212 -0.000002704 46 1 -0.000000322 0.000001731 -0.000000456 47 1 0.000000275 -0.000001943 -0.000002241 48 1 -0.000000551 0.000003033 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000108 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 5.00D-12 DEPred=-8.16D-12 R=-6.13D-01 Trust test=-6.13D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00093 0.00314 0.00363 0.00546 0.00667 Eigenvalues --- 0.00886 0.00983 0.01148 0.01484 0.01517 Eigenvalues --- 0.01724 0.01889 0.01958 0.02100 0.02106 Eigenvalues --- 0.02146 0.02161 0.02175 0.02198 0.02204 Eigenvalues --- 0.02214 0.02217 0.02234 0.02251 0.02261 Eigenvalues --- 0.02275 0.02287 0.02297 0.02345 0.02486 Eigenvalues --- 0.02513 0.02679 0.02894 0.03281 0.03953 Eigenvalues --- 0.04962 0.05143 0.05271 0.05549 0.05611 Eigenvalues --- 0.05696 0.06093 0.06428 0.06565 0.07012 Eigenvalues --- 0.07781 0.08390 0.08553 0.09330 0.12213 Eigenvalues --- 0.14491 0.15230 0.15573 0.15932 0.15981 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16028 0.16090 0.16166 0.16436 0.17084 Eigenvalues --- 0.17614 0.19515 0.20973 0.21963 0.22313 Eigenvalues --- 0.22852 0.22985 0.23393 0.23895 0.24187 Eigenvalues --- 0.24341 0.24823 0.24873 0.25031 0.25131 Eigenvalues --- 0.25341 0.25879 0.26230 0.26633 0.27318 Eigenvalues --- 0.28560 0.29193 0.29746 0.30858 0.32140 Eigenvalues --- 0.32549 0.32750 0.33640 0.34510 0.34519 Eigenvalues --- 0.34597 0.34673 0.34857 0.35042 0.35201 Eigenvalues --- 0.35476 0.35489 0.35560 0.35605 0.35654 Eigenvalues --- 0.35738 0.35831 0.36017 0.36071 0.36242 Eigenvalues --- 0.36406 0.40010 0.41806 0.42088 0.42611 Eigenvalues --- 0.43239 0.43653 0.44248 0.46004 0.46529 Eigenvalues --- 0.46651 0.46887 0.47602 0.47797 0.47916 Eigenvalues --- 0.48512 0.49060 0.49931 0.50574 0.52326 Eigenvalues --- 0.52460 0.53534 0.55118 0.56453 0.61365 Eigenvalues --- 0.64420 0.65867 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.26201417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17677 0.82323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 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D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 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 0.000017 0.000004 NO Predicted change in Energy=-3.369746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763636 -1.700311 2.596315 2 9 0 -3.549656 -1.001953 1.765927 3 9 0 -6.991701 -0.957337 -1.399702 4 8 0 -0.814815 0.237164 -1.265059 5 7 0 -2.120089 2.019272 0.700910 6 7 0 1.556019 -1.052329 0.249748 7 7 0 -1.849533 2.725918 -0.421306 8 7 0 -3.659686 3.572214 0.623212 9 7 0 8.633975 0.988816 -1.670930 10 6 0 -1.514321 -0.222087 -0.134176 11 6 0 -0.878583 -1.580400 0.289254 12 6 0 -1.368039 0.817726 1.004596 13 6 0 -2.998793 -0.433056 -0.467719 14 6 0 -0.819064 -2.561687 -0.885903 15 6 0 0.489746 -1.407760 0.897994 16 6 0 -3.943013 -0.807246 0.486967 17 6 0 -3.470923 -0.246552 -1.766917 18 6 0 2.659366 -0.983871 1.074633 19 6 0 -5.286039 -0.989749 0.207539 20 6 0 -4.810020 -0.418981 -2.100413 21 6 0 -3.204815 2.529835 1.300464 22 6 0 2.418022 -1.299684 2.383127 23 6 0 -5.695241 -0.787682 -1.101126 24 6 0 3.954489 -0.573917 0.498165 25 6 0 -2.799906 3.644689 -0.422055 26 6 0 5.152627 -0.726708 1.207166 27 6 0 3.991144 -0.017102 -0.786148 28 6 0 6.358184 -0.324402 0.655402 29 6 0 5.191276 0.386706 -1.349535 30 6 0 6.380405 0.235393 -0.627536 31 6 0 7.626693 0.651774 -1.204655 32 1 0 -1.529850 -1.997163 1.062283 33 1 0 -0.314013 1.082027 1.108756 34 1 0 -1.736501 0.429516 1.952977 35 1 0 -0.160767 -2.178941 -1.666576 36 1 0 -1.815339 -2.714743 -1.307446 37 1 0 -0.436312 -3.526763 -0.545874 38 1 0 -1.013361 1.183828 -1.365620 39 1 0 -2.758273 0.035166 -2.532159 40 1 0 -5.982871 -1.277119 0.984408 41 1 0 -5.163863 -0.271762 -3.113459 42 1 0 -3.614315 2.120783 2.212650 43 1 0 3.102971 -1.306460 3.217968 44 1 0 -2.867346 4.390595 -1.200758 45 1 0 5.153016 -1.174129 2.194793 46 1 0 3.064966 0.097323 -1.336576 47 1 0 7.281084 -0.447509 1.210438 48 1 0 5.211026 0.819475 -2.343274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755879 4.676630 0.000000 4 O 4.599514 4.266339 6.292764 0.000000 5 N 5.073828 3.507952 6.083204 2.957141 0.000000 6 N 2.560102 5.326279 8.705930 3.094881 4.811658 7 N 5.960385 4.644506 6.400432 2.824263 1.353484 8 N 7.159500 4.716027 5.975897 4.772989 2.188155 9 N 9.347888 12.814680 15.748741 9.487326 11.060623 10 C 3.850950 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106412 6.372675 2.392383 3.829940 12 C 3.663075 2.941141 6.368443 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920810 4.113527 6.398389 2.824419 5.019545 15 C 1.744963 4.151477 7.839282 3.014374 4.312150 16 C 5.234449 1.352176 3.588390 3.734435 3.370167 17 C 6.251616 3.613560 3.610532 2.746043 3.612323 18 C 2.534284 6.247413 9.963239 4.362914 5.657008 19 C 6.542913 2.333184 2.343834 4.864741 4.395550 20 C 7.400453 4.108158 2.353839 4.134006 4.585653 21 C 5.943229 3.578980 5.813069 4.189314 1.340436 22 C 1.715500 6.006892 10.147407 5.111007 5.868541 23 C 7.498070 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622508 11.116114 5.149085 6.608043 25 C 7.097775 5.190441 6.301237 4.032675 2.089301 26 C 4.705409 8.724546 12.423110 6.530797 7.790321 27 C 4.969009 8.021639 11.040081 4.836451 6.611001 28 C 6.079410 9.992879 13.521963 7.446841 8.796362 29 C 6.287238 9.382877 12.256994 6.008546 7.766960 30 C 6.759308 10.289111 13.447381 7.223408 8.786660 31 C 8.190312 11.682035 14.707981 8.451899 10.025018 32 H 2.775149 2.359062 6.080660 3.304544 4.075625 33 H 3.334001 3.904386 7.419089 2.568968 2.075254 34 H 3.346750 2.317676 6.385996 3.352948 2.059645 35 H 4.388148 4.965073 6.944437 2.535065 5.202781 36 H 4.787435 3.922643 5.467331 3.117146 5.151434 37 H 3.827421 4.627310 7.092538 3.850668 5.928582 38 H 5.212763 4.584432 6.350299 0.972474 2.488646 39 H 6.458867 4.491709 4.493266 2.328814 3.846647 40 H 6.949295 2.570414 2.608443 5.836262 5.086025 41 H 8.353294 5.191075 2.597685 4.752874 5.390994 42 H 5.823609 3.155190 5.825002 4.845584 2.127998 43 H 2.452358 6.816054 11.106177 6.150557 6.684043 44 H 8.043688 6.192442 6.756498 4.633358 3.130160 45 H 4.439003 8.714934 12.667342 7.041118 8.082547 46 H 4.898493 7.388312 10.112015 3.882959 5.893220 47 H 6.779918 10.859139 14.518442 8.493554 9.732764 48 H 7.108314 9.846455 12.367455 6.149178 8.028189 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612670 10.699674 12.769931 0.000000 10 C 3.203699 2.980863 4.424132 10.335174 0.000000 11 C 2.491527 4.471244 5.864768 10.046490 1.558355 12 C 3.552044 2.430274 3.603374 10.355096 1.549004 13 C 4.652372 3.361855 4.203462 11.780948 1.536038 14 C 3.034614 5.407077 6.926132 10.128291 2.553861 15 C 1.297494 4.929511 6.487946 8.869691 2.547054 16 C 5.509600 4.206051 4.390730 12.886543 2.574251 17 C 5.475980 3.643508 4.509026 12.168151 2.548476 18 C 1.379310 6.027482 7.803340 6.864806 4.411485 19 C 6.842474 5.100118 4.860999 14.184856 3.864185 20 C 6.815485 4.634034 4.966995 13.524324 3.842718 21 C 6.049913 2.199939 1.323682 12.302881 3.533983 22 C 2.314203 6.502487 7.985689 7.765996 4.791800 23 C 7.380763 5.253286 5.111313 14.450158 4.328392 24 C 2.458302 6.739511 8.670738 5.389313 5.516478 25 C 6.441069 1.321873 1.355381 11.804532 4.085040 26 C 3.736077 7.975136 9.822352 4.831795 6.819241 27 C 2.841586 6.463032 8.567654 4.832245 5.547724 28 C 4.873932 8.822152 10.749064 3.509357 7.912663 29 C 4.224171 7.477066 9.611385 3.509702 6.841986 30 C 5.069769 8.600995 10.653740 2.595168 7.923345 31 C 6.470884 9.732140 11.800526 1.160012 9.244874 32 H 3.327989 4.960920 5.978875 10.940286 2.140712 33 H 2.964859 2.720531 4.198847 9.370264 2.164794 34 H 3.992185 3.305066 3.917074 10.999650 2.197762 35 H 2.808719 5.334817 7.110651 9.347844 2.830130 36 H 4.068726 5.512460 6.830439 11.092188 2.771374 37 H 3.274938 6.411610 7.883679 10.194426 3.500355 38 H 3.769817 1.992224 4.082019 9.654136 1.934945 39 H 5.247358 3.538596 4.824897 11.464488 2.713654 40 H 7.577936 5.923244 5.389219 15.027890 4.725702 41 H 7.554950 5.217142 5.567892 13.930194 4.711449 42 H 6.376047 3.227750 2.152911 12.898999 3.925125 43 H 3.356780 7.350625 8.733141 7.730564 5.807936 44 H 7.162091 2.101104 2.150446 12.003064 4.923932 45 H 4.091018 8.431491 10.132195 5.633757 7.126281 46 H 2.472862 5.647967 7.818989 5.649816 4.745278 47 H 5.836532 9.803132 11.670624 3.492224 8.900447 48 H 4.856593 7.561744 9.750238 3.492464 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910984 3.075251 0.000000 15 C 1.507546 2.900952 3.871062 2.495359 0.000000 16 C 3.166636 3.088521 1.393913 3.836912 4.492094 17 C 3.567522 3.638144 1.394850 3.628828 4.912947 18 C 3.672840 4.412556 5.890417 4.293329 2.217687 19 C 4.447607 4.387822 2.448954 4.860089 5.831908 20 C 4.745060 4.797683 2.438531 4.689771 6.168926 21 C 4.829900 2.528359 3.456535 6.032877 5.414464 22 C 3.915445 4.551706 6.182252 4.770527 2.436298 23 C 5.075603 5.073073 2.792453 5.193315 6.529551 24 C 4.941178 5.524713 7.021460 5.352913 3.586029 25 C 5.612397 3.475240 4.082847 6.531308 6.171838 26 C 6.160102 6.704133 8.326891 6.588564 4.722487 27 C 5.226341 5.711791 7.009539 5.442698 4.126748 28 C 7.354073 7.817987 9.424766 7.674239 5.972526 29 C 6.587741 6.982287 8.278094 6.710601 5.511431 30 C 7.538602 7.939859 9.404345 7.728050 6.302940 31 C 8.919310 9.263559 10.706114 9.042054 7.720027 32 H 1.093349 2.820126 2.635361 2.149263 2.110250 33 H 2.842331 1.091639 3.462483 4.184542 2.624784 34 H 2.746591 1.088989 2.863071 4.224716 3.073232 35 H 2.167667 4.191978 3.541153 1.090550 2.755885 36 H 2.171105 4.245464 2.704035 1.092561 3.447548 37 H 2.163648 4.706024 4.017891 1.092470 2.726263 38 H 3.224551 2.424407 2.713389 3.781106 3.754944 39 H 3.755484 3.879922 2.130492 3.635152 4.939394 40 H 5.160327 5.068082 3.424301 5.640309 6.474513 41 H 5.626244 5.705581 3.422498 5.392870 7.024639 42 H 4.988230 2.864107 3.753044 6.272160 5.569763 43 H 4.950271 5.422279 7.181827 5.813752 3.495924 44 H 6.467464 4.458351 4.880802 7.254572 7.021093 45 H 6.338480 6.921577 8.607564 6.861614 4.845860 46 H 4.583630 5.064741 6.148608 4.728544 3.726974 47 H 8.289282 8.743599 10.415963 8.629994 6.866002 48 H 7.054995 7.381893 8.513969 7.065279 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796947 0.000000 19 C 1.383873 2.783067 7.992580 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513235 4.145836 6.840011 4.232428 4.778929 22 C 6.655875 7.280908 1.367531 8.011353 8.551161 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900956 7.770103 1.475710 9.254444 9.142933 25 C 4.685375 4.171411 7.312133 5.296722 4.834341 26 C 9.124464 9.134623 2.509990 10.489718 10.501862 27 C 8.074404 7.529741 2.484106 9.380809 8.907822 28 C 10.313882 10.123489 3.780463 11.671811 11.503574 29 C 9.393269 8.695339 3.763727 10.681443 10.061753 30 C 10.435620 9.928702 4.269674 11.760282 11.305891 31 C 11.783395 11.148103 5.704807 13.093033 12.514820 32 H 2.751408 3.851853 4.310040 3.981761 4.822118 33 H 4.138310 4.472214 3.620785 5.461271 5.724148 34 H 2.923603 4.159675 4.700298 4.202390 5.157173 35 H 4.563407 3.834232 4.110421 5.585239 4.990113 36 H 3.374235 3.007331 5.356604 4.161315 3.855831 37 H 4.556258 4.632451 4.321523 5.524846 5.586074 38 H 3.997413 2.871696 4.913519 5.045299 4.186112 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414583 4.632687 7.091759 4.060854 5.146127 43 H 7.573207 8.317966 2.212405 8.918434 9.575397 44 H 5.569831 4.710411 8.037838 6.064773 5.264539 45 H 9.262236 9.535611 2.740301 10.628125 10.875713 46 H 7.297624 6.559061 2.673466 8.561851 7.928771 47 H 11.253141 11.158436 4.654719 12.618732 12.536241 48 H 9.718689 8.766119 4.630887 10.953004 10.100204 21 22 23 24 25 21 C 0.000000 22 C 6.888662 0.000000 23 C 4.793305 8.844614 0.000000 24 C 7.844272 2.537824 9.783696 0.000000 25 C 2.091393 7.716387 5.337604 8.016563 0.000000 26 C 8.969984 3.031378 11.090905 1.400558 9.219883 27 C 7.913449 3.763514 9.722091 1.400302 7.723965 28 C 10.000686 4.411472 12.189547 2.421720 10.039183 29 C 9.061448 4.946475 10.952495 2.422072 8.679496 30 C 10.042813 5.207786 12.128157 2.794146 9.795082 31 C 11.274941 6.618959 13.399875 4.229302 10.875842 32 H 4.832799 4.220994 4.847026 5.694017 5.970493 33 H 3.238771 3.841950 6.110401 4.618991 3.884621 34 H 2.644439 4.520533 5.145943 5.959088 4.136296 35 H 6.343668 4.880915 5.734609 4.919099 6.513720 36 H 6.019754 5.791724 4.337023 6.413602 6.495819 37 H 6.910568 4.656839 5.955435 5.393371 7.551929 38 H 3.704350 5.656440 5.086925 5.589534 3.184006 39 H 4.594756 7.261948 3.369083 7.390197 4.181260 40 H 4.723386 8.516568 2.161418 9.974069 6.027735 41 H 5.582968 9.420938 2.144300 9.812211 5.307593 42 H 1.080323 6.936696 4.875503 8.215088 3.150750 43 H 7.627722 1.079889 9.814898 2.942623 8.521009 44 H 3.135670 8.553281 5.900972 8.606401 1.080418 45 H 9.185452 2.744345 11.344475 2.162237 9.660117 46 H 7.223659 4.025712 8.807945 2.146646 6.914974 47 H 10.900769 5.074523 13.184994 3.404342 11.001703 48 H 9.328909 5.884775 11.093806 3.405026 8.709072 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149692 8.073707 7.528162 8.391181 33 H 5.758938 4.830437 6.833870 6.069174 6.967548 34 H 7.025182 6.364605 8.232619 7.674798 8.519443 35 H 6.212852 4.763094 7.164328 5.943687 7.049506 36 H 7.669949 6.423727 8.739163 7.662468 8.737036 37 H 6.492280 5.654894 7.606796 6.901512 7.786406 38 H 6.949013 5.179101 7.790953 6.255652 7.490799 39 H 8.783242 6.971794 9.664347 8.044719 9.337189 40 H 11.151318 10.208012 12.382146 11.535908 12.559325 41 H 11.193961 9.449624 12.122898 10.524919 11.819778 42 H 9.272458 8.450228 10.385311 9.655808 10.560104 43 H 2.929254 4.299330 4.257651 5.299992 5.282687 44 H 9.813503 8.163246 10.525536 8.999702 10.154564 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282016 3.310865 0.000000 34 H 9.883797 2.593224 1.778188 0.000000 35 H 8.298845 3.058448 4.284841 4.731612 0.000000 36 H 10.024768 2.492397 4.744205 4.530225 1.775857 37 H 9.105285 2.474201 4.898337 4.856634 1.774408 38 H 8.657916 4.034870 2.573322 3.479225 3.482198 39 H 10.487610 4.308062 4.508502 4.616923 3.521156 40 H 13.918795 4.511533 6.141416 4.677861 6.460488 41 H 12.965137 5.798266 6.571217 6.156897 5.546330 42 H 11.840449 4.756660 3.631748 2.540472 6.742627 43 H 6.622562 5.156266 4.672197 5.294743 5.939021 44 H 11.140181 6.907510 4.774933 5.187967 7.120488 45 H 4.583584 6.827933 6.013163 7.077825 6.645006 46 H 4.597191 5.590503 4.285649 5.829717 3.961771 47 H 2.675919 8.947398 7.748247 9.090511 8.164325 48 H 2.675821 8.060439 6.520084 8.177896 6.189069 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980630 4.816081 0.000000 39 H 3.154528 4.692992 2.392689 0.000000 40 H 4.968670 6.177943 6.022867 4.948371 0.000000 41 H 4.521333 6.287867 4.732902 2.493789 4.298143 42 H 6.245775 7.043006 4.521821 5.253173 4.320228 43 H 6.830257 5.623413 6.644923 8.319742 9.356398 44 H 7.183588 8.308030 3.707802 4.555688 6.826743 45 H 7.949664 6.654828 7.500714 9.294889 11.201948 46 H 5.632579 5.100800 4.220673 5.945031 9.441367 47 H 9.706957 8.492623 8.837146 10.725143 13.291797 48 H 7.933061 7.349344 6.311224 8.010027 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040929 0.000000 43 H 10.464135 7.607798 0.000000 44 H 5.538050 4.166697 9.360890 0.000000 45 H 11.637432 9.366049 2.295013 10.335479 0.000000 46 H 8.426575 7.829700 4.766123 7.324135 4.295011 47 H 13.175876 11.238785 4.714298 11.498337 2.454710 48 H 10.460512 10.016811 6.315925 8.906084 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560912027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8139767186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000549 -0.000003530 -0.000002343 2 9 0.000000387 -0.000002356 -0.000000393 3 9 -0.000000445 0.000002044 0.000000446 4 8 -0.000000316 0.000001728 0.000000509 5 7 0.000000197 -0.000000895 0.000003379 6 7 -0.000000006 -0.000000483 -0.000001623 7 7 0.000000201 0.000000793 0.000004446 8 7 0.000000089 -0.000000794 0.000005585 9 7 -0.000000431 0.000001892 -0.000000619 10 6 -0.000000075 0.000000212 0.000000325 11 6 0.000000068 -0.000000411 -0.000001764 12 6 0.000000260 -0.000001297 0.000001465 13 6 -0.000000115 0.000000625 0.000000368 14 6 -0.000000288 0.000001167 -0.000003096 15 6 0.000000201 -0.000001210 -0.000001939 16 6 0.000000264 -0.000000546 -0.000000066 17 6 -0.000000530 0.000002498 0.000000503 18 6 0.000000335 -0.000001484 -0.000001781 19 6 -0.000000163 -0.000000220 -0.000000131 20 6 -0.000000474 0.000002970 0.000000687 21 6 0.000000441 -0.000001880 0.000004188 22 6 0.000000556 -0.000003314 -0.000002250 23 6 -0.000000098 0.000001561 0.000000652 24 6 0.000000077 -0.000000829 -0.000001608 25 6 0.000000055 0.000000595 0.000005718 26 6 0.000000222 -0.000001753 -0.000002111 27 6 -0.000000206 0.000000855 -0.000000779 28 6 0.000000140 -0.000001116 -0.000001783 29 6 -0.000000332 0.000001598 -0.000000639 30 6 -0.000000200 0.000000566 -0.000001046 31 6 -0.000000048 0.000001468 -0.000000888 32 1 0.000000211 -0.000001434 -0.000002191 33 1 0.000000282 -0.000001519 0.000001639 34 1 0.000000484 -0.000002605 0.000001101 35 1 -0.000000460 0.000002210 -0.000002764 36 1 -0.000000404 0.000001768 -0.000003100 37 1 -0.000000222 0.000000708 -0.000004517 38 1 -0.000000241 0.000001852 0.000001962 39 1 -0.000000568 0.000003528 0.000000851 40 1 0.000000254 -0.000001221 -0.000000160 41 1 -0.000000755 0.000004336 0.000001002 42 1 0.000000505 -0.000002950 0.000003838 43 1 0.000000751 -0.000004457 -0.000002383 44 1 -0.000000130 0.000001692 0.000006728 45 1 0.000000496 -0.000003110 -0.000002661 46 1 -0.000000294 0.000001666 -0.000000493 47 1 0.000000291 -0.000001861 -0.000002214 48 1 -0.000000515 0.000002939 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000125 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= 4.00D-11 DEPred=-3.37D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00289 0.00303 0.00554 0.00698 Eigenvalues --- 0.00882 0.00933 0.01192 0.01461 0.01507 Eigenvalues --- 0.01720 0.01870 0.01964 0.02086 0.02105 Eigenvalues --- 0.02144 0.02161 0.02167 0.02196 0.02206 Eigenvalues --- 0.02207 0.02214 0.02227 0.02251 0.02259 Eigenvalues --- 0.02275 0.02287 0.02311 0.02346 0.02489 Eigenvalues --- 0.02514 0.02710 0.02845 0.03135 0.03937 Eigenvalues --- 0.04957 0.05161 0.05245 0.05565 0.05609 Eigenvalues --- 0.05687 0.06002 0.06409 0.06516 0.07216 Eigenvalues --- 0.07763 0.08121 0.08470 0.09321 0.12238 Eigenvalues --- 0.13756 0.15087 0.15348 0.15869 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16013 Eigenvalues --- 0.16028 0.16084 0.16141 0.16427 0.17052 Eigenvalues --- 0.17425 0.19518 0.20748 0.21777 0.22050 Eigenvalues --- 0.22533 0.22842 0.23205 0.23822 0.24010 Eigenvalues --- 0.24178 0.24707 0.24866 0.25015 0.25196 Eigenvalues --- 0.25361 0.25860 0.26296 0.26577 0.27249 Eigenvalues --- 0.28659 0.29003 0.29665 0.30183 0.31877 Eigenvalues --- 0.32282 0.32620 0.33544 0.34505 0.34517 Eigenvalues --- 0.34593 0.34656 0.34859 0.34980 0.35181 Eigenvalues --- 0.35463 0.35488 0.35544 0.35603 0.35639 Eigenvalues --- 0.35716 0.35807 0.36010 0.36053 0.36163 Eigenvalues --- 0.36550 0.40154 0.41579 0.42127 0.42542 Eigenvalues --- 0.42784 0.43646 0.43850 0.45851 0.46161 Eigenvalues --- 0.46574 0.46870 0.47598 0.47795 0.47847 Eigenvalues --- 0.48496 0.48845 0.49457 0.50480 0.52131 Eigenvalues --- 0.52441 0.53504 0.55099 0.56417 0.61342 Eigenvalues --- 0.64384 0.66035 1.28313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.97604373D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67923 0.32077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 -0.00000 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0.00002 0.00002 -0.75780 D7 1.35525 -0.00000 0.00000 0.00002 0.00002 1.35527 D8 3.03750 -0.00000 -0.00000 -0.00002 -0.00002 3.03748 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02778 -0.00000 -0.00000 -0.00002 -0.00003 -1.02780 D11 1.05869 -0.00000 -0.00000 -0.00002 -0.00003 1.05867 D12 3.12170 -0.00000 -0.00000 -0.00002 -0.00003 3.12168 D13 1.97370 -0.00000 -0.00001 -0.00005 -0.00005 1.97365 D14 -2.22301 -0.00000 -0.00001 -0.00005 -0.00005 -2.22306 D15 -0.16000 -0.00000 -0.00001 -0.00005 -0.00005 -0.16005 D16 -0.01592 0.00000 -0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00002 0.00002 -3.02908 D19 0.11910 -0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D21 -3.13783 0.00000 0.00000 0.00001 0.00001 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 -0.00000 -0.00000 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0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.804361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763649 -1.700285 2.596333 2 9 0 -3.549665 -1.001996 1.765918 3 9 0 -6.991685 -0.957360 -1.399738 4 8 0 -0.814808 0.237182 -1.265030 5 7 0 -2.120107 2.019282 0.700925 6 7 0 1.556022 -1.052315 0.249760 7 7 0 -1.849511 2.725944 -0.421271 8 7 0 -3.659734 3.572192 0.623166 9 7 0 8.633980 0.988769 -1.670972 10 6 0 -1.514323 -0.222075 -0.134155 11 6 0 -0.878580 -1.580385 0.289279 12 6 0 -1.368060 0.817736 1.004622 13 6 0 -2.998790 -0.433053 -0.467713 14 6 0 -0.819062 -2.561677 -0.885874 15 6 0 0.489751 -1.407740 0.898012 16 6 0 -3.943013 -0.807270 0.486958 17 6 0 -3.470912 -0.246529 -1.766911 18 6 0 2.659373 -0.983858 1.074639 19 6 0 -5.286035 -0.989784 0.207516 20 6 0 -4.810004 -0.418965 -2.100421 21 6 0 -3.204874 2.529814 1.300430 22 6 0 2.418034 -1.299664 2.383136 23 6 0 -5.695229 -0.787696 -1.101148 24 6 0 3.954495 -0.573913 0.498163 25 6 0 -2.799903 3.644695 -0.422058 26 6 0 5.152639 -0.726729 1.207148 27 6 0 3.991144 -0.017085 -0.786144 28 6 0 6.358195 -0.324436 0.655374 29 6 0 5.191275 0.386712 -1.349541 30 6 0 6.380410 0.235373 -0.627558 31 6 0 7.626697 0.651740 -1.204688 32 1 0 -1.529844 -1.997146 1.062311 33 1 0 -0.314037 1.082040 1.108798 34 1 0 -1.736536 0.429523 1.952996 35 1 0 -0.160771 -2.178931 -1.666553 36 1 0 -1.815339 -2.714740 -1.307411 37 1 0 -0.436303 -3.526750 -0.545842 38 1 0 -1.013343 1.183849 -1.365582 39 1 0 -2.758259 0.035211 -2.532143 40 1 0 -5.982871 -1.277175 0.984374 41 1 0 -5.163841 -0.271731 -3.113468 42 1 0 -3.614409 2.120745 2.212592 43 1 0 3.102987 -1.306438 3.217973 44 1 0 -2.867319 4.390608 -1.200756 45 1 0 5.153033 -1.174162 2.194770 46 1 0 3.064960 0.097360 -1.336561 47 1 0 7.281101 -0.447563 1.210398 48 1 0 5.211019 0.819492 -2.343276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447682 0.000000 3 F 8.755897 4.676630 0.000000 4 O 4.599504 4.266339 6.292764 0.000000 5 N 5.073834 3.507986 6.083211 2.957137 0.000000 6 N 2.560103 5.326284 8.705926 3.094871 4.811671 7 N 5.960373 4.644551 6.400475 2.824265 1.353484 8 N 7.159519 4.716056 5.975858 4.772963 2.188156 9 N 9.347888 12.814701 15.748727 9.487322 11.060661 10 C 3.850951 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106395 6.372675 2.392383 3.829940 12 C 3.663080 2.941155 6.368443 2.407167 1.449661 13 C 5.014997 2.369866 4.133616 2.419649 2.855125 14 C 3.920808 4.113490 6.398372 2.824427 5.019544 15 C 1.744963 4.151478 7.839285 3.014365 4.312155 16 C 5.234464 1.352176 3.588390 3.734436 3.370188 17 C 6.251625 3.613560 3.610532 2.746042 3.612310 18 C 2.534284 6.247428 9.963241 4.362904 5.657026 19 C 6.542930 2.333184 2.343834 4.864741 4.395569 20 C 7.400466 4.108158 2.353839 4.134005 4.585644 21 C 5.943255 3.579000 5.813022 4.189291 1.340437 22 C 1.715500 6.006912 10.147419 5.110996 5.868556 23 C 7.498086 3.587400 1.341171 4.989563 4.889590 24 C 3.981524 7.622524 11.116111 5.149076 6.608068 25 C 7.097774 5.190483 6.301254 4.032660 2.089301 26 C 4.705410 8.724568 12.423110 6.530790 7.790358 27 C 4.969008 8.021650 11.040070 4.836441 6.611017 28 C 6.079411 9.992902 13.521959 7.446835 8.796402 29 C 6.287237 9.382890 12.256980 6.008538 7.766981 30 C 6.759308 10.289130 13.447371 7.223402 8.786693 31 C 8.190312 11.682055 14.707968 8.451894 10.025054 32 H 2.775150 2.359039 6.080670 3.304545 4.075623 33 H 3.333991 3.904395 7.419090 2.568972 2.075252 34 H 3.346772 2.317689 6.385990 3.352950 2.059647 35 H 4.388149 4.965041 6.944409 2.535072 5.202782 36 H 4.787433 3.922593 5.467309 3.117163 5.151433 37 H 3.827418 4.627271 7.092526 3.850673 5.928582 38 H 5.212744 4.584445 6.350316 0.972474 2.488639 39 H 6.458874 4.491709 4.493266 2.328812 3.846622 40 H 6.949314 2.570413 2.608444 5.836263 5.086051 41 H 8.353307 5.191074 2.597685 4.752873 5.390978 42 H 5.823651 3.155189 5.824917 4.845558 2.127998 43 H 2.452357 6.816079 11.106193 6.150545 6.684060 44 H 8.043680 6.192489 6.756534 4.633344 3.130161 45 H 4.439004 8.714959 12.667347 7.041111 8.082588 46 H 4.898491 7.388317 10.112000 3.882946 5.893221 47 H 6.779920 10.859166 14.518441 8.493549 9.732810 48 H 7.108313 9.846465 12.367435 6.149170 8.028204 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699678 12.769986 0.000000 10 C 3.203702 2.980873 4.424114 10.335183 0.000000 11 C 2.491527 4.471248 5.864755 10.046489 1.558355 12 C 3.552065 2.430272 3.603374 10.355137 1.549004 13 C 4.652371 3.361883 4.203433 11.780948 1.536038 14 C 3.034610 5.407089 6.926107 10.128279 2.553861 15 C 1.297494 4.929503 6.487949 8.869690 2.547054 16 C 5.509601 4.206095 4.390728 12.886550 2.574252 17 C 5.475976 3.643526 4.508963 12.168137 2.548476 18 C 1.379310 6.027472 7.803367 6.864806 4.411489 19 C 6.842473 5.100167 4.860992 14.184858 3.864185 20 C 6.815480 4.634061 4.966929 13.524306 3.842718 21 C 6.049933 2.199939 1.323682 12.302947 3.533963 22 C 2.314204 6.502473 7.985720 7.765996 4.791803 23 C 7.380760 5.253327 5.111274 14.450147 4.328392 24 C 2.458302 6.739503 8.670772 5.389313 5.516483 25 C 6.441065 1.321873 1.355382 11.804550 4.085035 26 C 3.736075 7.975137 9.822407 4.831795 6.819249 27 C 2.841587 6.463017 8.567671 4.832245 5.547727 28 C 4.873931 8.822155 10.749123 3.509357 7.912672 29 C 4.224172 7.477055 9.611410 3.509702 6.841990 30 C 5.069768 8.600994 10.653786 2.595168 7.923352 31 C 6.470882 9.732141 11.800576 1.160012 9.244882 32 H 3.327989 4.960926 5.978863 10.940285 2.140712 33 H 2.964884 2.720518 4.198855 9.370316 2.164794 34 H 3.992217 3.305066 3.917079 10.999705 2.197762 35 H 2.808717 5.334826 7.110624 9.347833 2.830129 36 H 4.068724 5.512482 6.830406 11.092178 2.771375 37 H 3.274930 6.411619 7.883657 10.194404 3.500355 38 H 3.769800 1.992224 4.081995 9.654126 1.934947 39 H 5.247353 3.538594 4.824818 11.464466 2.713655 40 H 7.577936 5.923299 5.389230 15.027897 4.725702 41 H 7.554944 5.217160 5.567811 13.930166 4.711449 42 H 6.376078 3.227750 2.152912 12.899088 3.925097 43 H 3.356780 7.350609 8.733181 7.730566 5.807939 44 H 7.162078 2.101104 2.150446 12.003062 4.923930 45 H 4.091015 8.431496 10.132259 5.633757 7.126289 46 H 2.472865 5.647941 7.818983 5.649816 4.745277 47 H 5.836530 9.803141 11.670696 3.492223 8.900458 48 H 4.856593 7.561729 9.750251 3.492464 7.155089 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075242 0.000000 15 C 1.507545 2.900961 3.871064 2.495358 0.000000 16 C 3.166628 3.088528 1.393913 3.836884 4.492097 17 C 3.567530 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412580 5.890420 4.293324 2.217687 19 C 4.447601 4.387828 2.448954 4.860062 5.831910 20 C 4.745067 4.797676 2.438531 4.689772 6.168929 21 C 4.829887 2.528359 3.456498 6.032852 5.414474 22 C 3.915445 4.551724 6.182259 4.770523 2.436298 23 C 5.075603 5.073073 2.792454 5.193299 6.529554 24 C 4.941178 5.524743 7.021462 5.352907 3.586028 25 C 5.612392 3.475238 4.082850 6.531302 6.171832 26 C 6.160099 6.704171 8.326896 6.588550 4.722485 27 C 5.226343 5.711816 7.009536 5.442699 4.126749 28 C 7.354071 7.818028 9.424770 7.674224 5.972526 29 C 6.587742 6.982316 8.278091 6.710598 5.511432 30 C 7.538601 7.939896 9.404346 7.728040 6.302939 31 C 8.919308 9.263599 10.706114 9.042042 7.720026 32 H 1.093349 2.820118 2.635368 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863067 4.224715 3.073252 35 H 2.167668 4.191985 3.541138 1.090550 2.755885 36 H 2.171105 4.245462 2.704024 1.092561 3.447547 37 H 2.163647 4.706025 4.017885 1.092471 2.726260 38 H 3.224549 2.424403 2.713400 3.781115 3.754928 39 H 3.755498 3.879910 2.130493 3.635177 4.939397 40 H 5.160317 5.068090 3.424301 5.640274 6.474514 41 H 5.626253 5.705572 3.422498 5.392878 7.024642 42 H 4.988212 2.864106 3.752986 6.272123 5.569781 43 H 4.950271 5.422297 7.181836 5.813747 3.495924 44 H 6.467461 4.458350 4.880813 7.254569 7.021082 45 H 6.338476 6.921617 8.607571 6.861595 4.845858 46 H 4.583634 5.064756 6.148601 4.728554 3.726975 47 H 8.289279 8.743645 10.415969 8.629975 6.866000 48 H 7.054996 7.381918 8.513963 7.065281 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796945 0.000000 19 C 1.383873 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513221 4.145773 6.840049 4.232406 4.778863 22 C 6.655889 7.280911 1.367531 8.011368 8.551166 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900963 7.770097 1.475710 9.254449 9.142926 25 C 4.685403 4.171391 7.312133 5.296754 4.834329 26 C 9.124476 9.134618 2.509990 10.489728 10.501857 27 C 8.074406 7.529729 2.484105 9.380808 8.907808 28 C 10.313893 10.123482 3.780464 11.671819 11.503566 29 C 9.393271 8.695324 3.763726 10.681441 10.061735 30 C 10.435627 9.928690 4.269673 11.760284 11.305876 31 C 11.783402 11.148089 5.704806 13.093035 12.514802 32 H 2.751404 3.851870 4.310040 3.981762 4.822135 33 H 4.138315 4.472210 3.620810 5.461275 5.724144 34 H 2.923606 4.159666 4.700338 4.202389 5.157163 35 H 4.563378 3.834226 4.110419 5.585207 4.990100 36 H 3.374196 3.007346 5.356600 4.161276 3.855836 37 H 4.556233 4.632462 4.321513 5.524821 5.586081 38 H 3.997428 2.871705 4.913499 5.045316 4.186125 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163298 8.902250 3.399921 1.083116 42 H 3.414538 4.632605 7.091815 4.060795 5.146034 43 H 7.573225 8.317970 2.212405 8.918454 9.575404 44 H 5.569869 4.710403 8.037825 6.064819 5.264543 45 H 9.262251 9.535610 2.740301 10.628138 10.875712 46 H 7.297621 6.559046 2.673465 8.561845 7.928754 47 H 11.253155 11.158430 4.654719 12.618743 12.536234 48 H 9.718688 8.766101 4.630886 10.952998 10.100181 21 22 23 24 25 21 C 0.000000 22 C 6.888704 0.000000 23 C 4.793257 8.844624 0.000000 24 C 7.844318 2.537824 9.783694 0.000000 25 C 2.091393 7.716388 5.337618 8.016567 0.000000 26 C 8.970051 3.031381 11.090906 1.400558 9.219901 27 C 7.913479 3.763511 9.722082 1.400302 7.723956 28 C 10.000757 4.411474 12.189545 2.421720 10.039204 29 C 9.061487 4.946474 10.952483 2.422072 8.679492 30 C 10.042871 5.207786 12.128149 2.794146 9.795093 31 C 11.275004 6.618959 13.399866 4.229301 10.875857 32 H 4.832784 4.220995 4.847036 5.694017 5.970492 33 H 3.238783 3.841960 6.110401 4.619028 3.884617 34 H 2.644444 4.520570 5.145937 5.959132 4.136298 35 H 6.343645 4.880914 5.734583 4.919094 6.513709 36 H 6.019717 5.791720 4.337003 6.413597 6.495816 37 H 6.910548 4.656830 5.955424 5.393357 7.551923 38 H 3.704329 5.656418 5.086942 5.589516 3.183990 39 H 4.594684 7.261946 3.369083 7.390186 4.181216 40 H 4.723381 8.516586 2.161418 9.974077 6.027781 41 H 5.582893 9.420941 2.144300 9.812199 5.307568 42 H 1.080323 6.936760 4.875420 8.215154 3.150750 43 H 7.627773 1.079889 9.814913 2.942623 8.521013 44 H 3.135670 8.553270 5.901002 8.606390 1.080418 45 H 9.185527 2.744350 11.344480 2.162237 9.660143 46 H 7.223668 4.025709 8.807932 2.146646 6.914949 47 H 10.900851 5.074526 13.184994 3.404343 11.001733 48 H 9.328936 5.884773 11.093790 3.405026 8.709059 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528163 8.391180 33 H 5.758981 4.830472 6.833919 6.069214 6.967596 34 H 7.025236 6.364642 8.232676 7.674838 8.519493 35 H 6.212839 4.763097 7.164315 5.943687 7.049497 36 H 7.669936 6.423730 8.739150 7.662468 8.737028 37 H 6.492255 5.654890 7.606770 6.901504 7.786387 38 H 6.948999 5.179080 7.790941 6.255634 7.490785 39 H 8.783232 6.971777 9.664334 8.044699 9.337171 40 H 11.151332 10.208013 12.382159 11.535909 12.559332 41 H 11.193950 9.449605 12.122882 10.524895 11.819756 42 H 9.272549 8.450276 10.385407 9.655865 10.560184 43 H 2.929259 4.299327 4.257655 5.299990 5.282688 44 H 9.813505 8.163221 10.525539 8.999681 10.154557 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282066 3.310851 0.000000 34 H 9.883849 2.593215 1.778188 0.000000 35 H 8.298835 3.058447 4.284856 4.731617 0.000000 36 H 10.024758 2.492395 4.744208 4.530216 1.775857 37 H 9.105264 2.474201 4.898339 4.856634 1.774408 38 H 8.657904 4.034869 2.573315 3.479221 3.482205 39 H 10.487590 4.308083 4.508495 4.616912 3.521167 40 H 13.918801 4.511528 6.141421 4.677863 6.460451 41 H 12.965111 5.798286 6.571212 6.156885 5.546323 42 H 11.840534 4.756636 3.631766 2.540478 6.742596 43 H 6.622563 5.156266 4.672205 5.294781 5.939019 44 H 11.140176 6.907512 4.774926 5.187969 7.120479 45 H 4.583584 6.827929 6.013205 7.077883 6.644990 46 H 4.597191 5.590507 4.285673 5.829741 3.961785 47 H 2.675919 8.947395 7.748298 9.090572 8.164308 48 H 2.675821 8.060440 6.520122 8.177931 6.189073 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980651 4.816087 0.000000 39 H 3.154568 4.693020 2.392690 0.000000 40 H 4.968621 6.177909 6.022885 4.948371 0.000000 41 H 4.521350 6.287882 4.732912 2.493788 4.298143 42 H 6.245718 7.042976 4.521797 5.253091 4.320184 43 H 6.830253 5.623404 6.644899 8.319740 9.356422 44 H 7.183593 8.308026 3.707789 4.555652 6.826802 45 H 7.949646 6.654796 7.500701 9.294882 11.201966 46 H 5.632591 5.100809 4.220647 5.945012 9.441363 47 H 9.706939 8.492591 8.837136 10.725131 13.291813 48 H 7.933065 7.349343 6.311206 8.010004 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040827 0.000000 43 H 10.464140 7.607877 0.000000 44 H 5.538040 4.166698 9.360880 0.000000 45 H 11.637426 9.366150 2.295023 10.335488 0.000000 46 H 8.426554 7.829722 4.766118 7.324095 4.295010 47 H 13.175861 11.238894 4.714304 11.498348 2.454711 48 H 10.460483 10.016854 6.315922 8.906053 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556693712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135548414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000352 -0.000003466 -0.000002535 2 9 0.000000409 -0.000002280 -0.000000299 3 9 -0.000000345 0.000002058 0.000000497 4 8 -0.000000263 0.000001698 0.000000717 5 7 -0.000000220 -0.000000949 0.000003161 6 7 -0.000000058 -0.000000498 -0.000001316 7 7 0.000000044 0.000000444 0.000003917 8 7 0.000000661 -0.000001067 0.000005836 9 7 -0.000000704 0.000001891 -0.000000488 10 6 0.000000039 -0.000000003 0.000000286 11 6 0.000000022 -0.000000256 -0.000001824 12 6 0.000000453 -0.000001303 0.000001434 13 6 -0.000000229 0.000000755 -0.000000111 14 6 -0.000000277 0.000001045 -0.000003344 15 6 0.000000359 -0.000001271 -0.000001824 16 6 0.000000235 -0.000000565 0.000000215 17 6 -0.000000411 0.000002578 0.000000682 18 6 0.000000086 -0.000001504 -0.000001877 19 6 -0.000000086 -0.000000130 -0.000000058 20 6 -0.000000526 0.000002866 0.000000757 21 6 0.000000469 -0.000001548 0.000004433 22 6 0.000000724 -0.000003392 -0.000002137 23 6 -0.000000209 0.000001656 0.000000382 24 6 0.000000290 -0.000000909 -0.000001528 25 6 -0.000000073 0.000000677 0.000005933 26 6 0.000000421 -0.000001727 -0.000002247 27 6 -0.000000182 0.000001114 -0.000001151 28 6 -0.000000232 -0.000001184 -0.000001729 29 6 -0.000000288 0.000001443 -0.000000324 30 6 -0.000000161 0.000000732 -0.000001266 31 6 0.000000164 0.000001428 -0.000000940 32 1 0.000000211 -0.000001409 -0.000002114 33 1 0.000000347 -0.000001489 0.000001729 34 1 0.000000352 -0.000002618 0.000001099 35 1 -0.000000467 0.000002220 -0.000002704 36 1 -0.000000391 0.000001754 -0.000003105 37 1 -0.000000213 0.000000718 -0.000004566 38 1 -0.000000282 0.000001952 0.000001916 39 1 -0.000000601 0.000003383 0.000000820 40 1 0.000000227 -0.000001187 -0.000000142 41 1 -0.000000763 0.000004302 0.000000991 42 1 0.000000480 -0.000002804 0.000003826 43 1 0.000000818 -0.000004405 -0.000002403 44 1 -0.000000175 0.000001645 0.000006694 45 1 0.000000469 -0.000003174 -0.000002561 46 1 -0.000000293 0.000001632 -0.000000472 47 1 0.000000347 -0.000001862 -0.000002173 48 1 -0.000000532 0.000003009 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000088 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= -1.05D-11 DEPred=-7.80D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00311 0.00340 0.00489 0.00622 Eigenvalues --- 0.00886 0.00992 0.01141 0.01474 0.01500 Eigenvalues --- 0.01735 0.01866 0.01964 0.02098 0.02106 Eigenvalues --- 0.02139 0.02161 0.02169 0.02197 0.02205 Eigenvalues --- 0.02212 0.02217 0.02230 0.02249 0.02259 Eigenvalues --- 0.02273 0.02286 0.02296 0.02336 0.02479 Eigenvalues --- 0.02511 0.02681 0.02878 0.03138 0.03941 Eigenvalues --- 0.04929 0.05130 0.05226 0.05539 0.05610 Eigenvalues --- 0.05687 0.06048 0.06360 0.06527 0.07039 Eigenvalues --- 0.07840 0.08364 0.08448 0.09344 0.12164 Eigenvalues --- 0.14612 0.15053 0.15410 0.15904 0.15977 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16028 0.16079 0.16156 0.16393 0.17024 Eigenvalues --- 0.17545 0.19314 0.20275 0.21981 0.22151 Eigenvalues --- 0.22840 0.22960 0.23309 0.23892 0.23998 Eigenvalues --- 0.24220 0.24755 0.24856 0.24988 0.25135 Eigenvalues --- 0.25299 0.25852 0.26221 0.26615 0.27094 Eigenvalues --- 0.28500 0.29107 0.29591 0.30865 0.31906 Eigenvalues --- 0.32338 0.32759 0.33052 0.34515 0.34517 Eigenvalues --- 0.34600 0.34674 0.34700 0.34920 0.35178 Eigenvalues --- 0.35448 0.35488 0.35570 0.35584 0.35660 Eigenvalues --- 0.35736 0.35818 0.36014 0.36068 0.36164 Eigenvalues --- 0.36286 0.40114 0.41579 0.42102 0.42612 Eigenvalues --- 0.43107 0.43635 0.44253 0.46064 0.46109 Eigenvalues --- 0.46570 0.46850 0.47548 0.47822 0.47851 Eigenvalues --- 0.48517 0.48914 0.49819 0.50480 0.52297 Eigenvalues --- 0.52514 0.53548 0.55114 0.56406 0.60743 Eigenvalues --- 0.64164 0.65146 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.03944579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84188 0.15812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87425 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.212946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700290 2.596325 2 9 0 -3.549662 -1.001993 1.765916 3 9 0 -6.991691 -0.957350 -1.399730 4 8 0 -0.814811 0.237180 -1.265039 5 7 0 -2.120105 2.019274 0.700925 6 7 0 1.556021 -1.052321 0.249754 7 7 0 -1.849524 2.725934 -0.421276 8 7 0 -3.659712 3.572205 0.623202 9 7 0 8.633981 0.988776 -1.670962 10 6 0 -1.514323 -0.222080 -0.134163 11 6 0 -0.878581 -1.580391 0.289265 12 6 0 -1.368057 0.817728 1.004616 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819060 -2.561677 -0.885893 15 6 0 0.489749 -1.407748 0.898002 16 6 0 -3.943013 -0.807268 0.486957 17 6 0 -3.470917 -0.246530 -1.766914 18 6 0 2.659370 -0.983861 1.074636 19 6 0 -5.286036 -0.989777 0.207520 20 6 0 -4.810011 -0.418963 -2.100420 21 6 0 -3.204851 2.529822 1.300455 22 6 0 2.418027 -1.299665 2.383132 23 6 0 -5.695234 -0.787689 -1.101144 24 6 0 3.954493 -0.573914 0.498162 25 6 0 -2.799903 3.644697 -0.422041 26 6 0 5.152631 -0.726692 1.207166 27 6 0 3.991149 -0.017122 -0.786160 28 6 0 6.358188 -0.324397 0.655395 29 6 0 5.191281 0.386676 -1.349554 30 6 0 6.380410 0.235374 -0.627553 31 6 0 7.626698 0.651744 -1.204680 32 1 0 -1.529845 -1.997156 1.062295 33 1 0 -0.314033 1.082031 1.108791 34 1 0 -1.736530 0.429512 1.952990 35 1 0 -0.160767 -2.178928 -1.666567 36 1 0 -1.815336 -2.714738 -1.307433 37 1 0 -0.436303 -3.526752 -0.545865 38 1 0 -1.013351 1.183846 -1.365591 39 1 0 -2.758265 0.035206 -2.532149 40 1 0 -5.982870 -1.277165 0.984380 41 1 0 -5.163851 -0.271729 -3.113465 42 1 0 -3.614372 2.120758 2.212627 43 1 0 3.102978 -1.306439 3.217972 44 1 0 -2.867328 4.390611 -1.200738 45 1 0 5.153020 -1.174094 2.194802 46 1 0 3.064971 0.097293 -1.336591 47 1 0 7.281088 -0.447494 1.210435 48 1 0 5.211031 0.819426 -2.343301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073824 3.507976 6.083206 2.957138 0.000000 6 N 2.560102 5.326282 8.705929 3.094876 4.811669 7 N 5.960369 4.644537 6.400456 2.824263 1.353484 8 N 7.159503 4.716058 5.975885 4.772977 2.188156 9 N 9.347889 12.814696 15.748733 9.487325 11.060657 10 C 3.850947 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663071 2.941150 6.368441 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855124 14 C 3.920812 4.113501 6.398380 2.824424 5.019545 15 C 1.744963 4.151476 7.839284 3.014368 4.312153 16 C 5.234455 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247421 9.963241 4.362906 5.657019 19 C 6.542922 2.333184 2.343834 4.864742 4.395562 20 C 7.400460 4.108158 2.353839 4.134006 4.585644 21 C 5.943237 3.579004 5.813047 4.189303 1.340436 22 C 1.715500 6.006902 10.147414 5.110997 5.868545 23 C 7.498079 3.587400 1.341171 4.989564 4.889585 24 C 3.981525 7.622519 11.116113 5.149079 6.608062 25 C 7.097765 5.190474 6.301253 4.032667 2.089301 26 C 4.705410 8.724557 12.423110 6.530790 7.790334 27 C 4.969010 8.021651 11.040076 4.836450 6.611033 28 C 6.079410 9.992891 13.521961 7.446835 8.796381 29 C 6.287239 9.382891 12.256987 6.008547 7.766995 30 C 6.759309 10.289125 13.447376 7.223406 8.786689 31 C 8.190313 11.682050 14.707974 8.451897 10.025050 32 H 2.775150 2.359044 6.080668 3.304544 4.075623 33 H 3.333984 3.904391 7.419088 2.568972 2.075253 34 H 3.346759 2.317682 6.385987 3.352949 2.059646 35 H 4.388151 4.965050 6.944421 2.535070 5.202781 36 H 4.787437 3.922608 5.467320 3.117158 5.151433 37 H 3.827425 4.627282 7.092533 3.850671 5.928582 38 H 5.212746 4.584441 6.350310 0.972474 2.488641 39 H 6.458871 4.491710 4.493266 2.328814 3.846628 40 H 6.949304 2.570413 2.608444 5.836263 5.086042 41 H 8.353302 5.191075 2.597685 4.752875 5.390980 42 H 5.823628 3.155204 5.824959 4.845572 2.127998 43 H 2.452357 6.816066 11.106186 6.150546 6.684047 44 H 8.043674 6.192479 6.756526 4.633351 3.130160 45 H 4.439003 8.714943 12.667346 7.041108 8.082550 46 H 4.898494 7.388325 10.112008 3.882962 5.893259 47 H 6.779918 10.859151 14.518441 8.493546 9.732779 48 H 7.108315 9.846470 12.367445 6.149182 8.028232 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612669 10.699687 12.769971 0.000000 10 C 3.203703 2.980869 4.424126 10.335182 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552061 2.430273 3.603374 10.355130 1.549004 13 C 4.652373 3.361871 4.203454 11.780950 1.536038 14 C 3.034610 5.407084 6.926123 10.128278 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509601 4.206079 4.390741 12.886549 2.574251 17 C 5.475980 3.643515 4.508996 12.168144 2.548477 18 C 1.379310 6.027475 7.803354 6.864806 4.411488 19 C 6.842474 5.100148 4.861009 14.184859 3.864185 20 C 6.815484 4.634046 4.966964 13.524314 3.842718 21 C 6.049928 2.199939 1.323682 12.302930 3.533975 22 C 2.314203 6.502472 7.985699 7.765997 4.791800 23 C 7.380762 5.253309 5.111301 14.450152 4.328392 24 C 2.458302 6.739508 8.670759 5.389314 5.516482 25 C 6.441069 1.321873 1.355381 11.804551 4.085040 26 C 3.736077 7.975125 9.822368 4.831795 6.819243 27 C 2.841584 6.463045 8.567686 4.832244 5.547732 28 C 4.873933 8.822146 10.749086 3.509358 7.912667 29 C 4.224170 7.477082 9.611423 3.509702 6.841995 30 C 5.069768 8.601002 10.653773 2.595168 7.923352 31 C 6.470883 9.732150 11.800563 1.160012 9.244882 32 H 3.327988 4.960923 5.978873 10.940285 2.140712 33 H 2.964879 2.720524 4.198849 9.370308 2.164795 34 H 3.992210 3.305066 3.917076 10.999695 2.197761 35 H 2.808717 5.334821 7.110640 9.347831 2.830130 36 H 4.068723 5.512473 6.830427 11.092177 2.771375 37 H 3.274931 6.411614 7.883672 10.194404 3.500355 38 H 3.769809 1.992222 4.082007 9.654135 1.934946 39 H 5.247358 3.538589 4.824854 11.464475 2.713655 40 H 7.577936 5.923278 5.389240 15.027896 4.725702 41 H 7.554949 5.217148 5.567850 13.930177 4.711450 42 H 6.376070 3.227751 2.152911 12.899062 3.925113 43 H 3.356780 7.350607 8.733154 7.730568 5.807935 44 H 7.162085 2.101104 2.150446 12.003070 4.923933 45 H 4.091020 8.431471 10.132203 5.633757 7.126281 46 H 2.472859 5.647992 7.819026 5.649815 4.745289 47 H 5.836533 9.803122 11.670644 3.492225 8.900450 48 H 4.856590 7.561771 9.750283 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836894 4.492095 17 C 3.567529 3.638138 1.394850 3.628836 4.912951 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447603 4.387824 2.448954 4.860072 5.831909 20 C 4.745066 4.797677 2.438531 4.689775 6.168929 21 C 4.829896 2.528359 3.456520 6.032867 5.414471 22 C 3.915445 4.551713 6.182255 4.770527 2.436298 23 C 5.075604 5.073071 2.792453 5.193307 6.529554 24 C 4.941178 5.524736 7.021462 5.352908 3.586029 25 C 5.612396 3.475239 4.082854 6.531308 6.171834 26 C 6.160102 6.704150 8.326893 6.588563 4.722487 27 C 5.226339 5.711825 7.009542 5.442685 4.126747 28 C 7.354073 7.818009 9.424768 7.674235 5.972527 29 C 6.587739 6.982323 8.278096 6.710586 5.511430 30 C 7.538601 7.939890 9.404348 7.728040 6.302940 31 C 8.919308 9.263593 10.706116 9.042042 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184546 2.624785 34 H 2.746592 1.088989 2.863066 4.224715 3.073247 35 H 2.167668 4.191983 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754933 39 H 3.755495 3.879913 2.130493 3.635172 4.939398 40 H 5.160320 5.068086 3.424301 5.640286 6.474513 41 H 5.626252 5.705573 3.422498 5.392880 7.024643 42 H 4.988224 2.864107 3.753017 6.272144 5.569776 43 H 4.950271 5.422286 7.181831 5.813752 3.495924 44 H 6.467464 4.458351 4.880814 7.254574 7.021086 45 H 6.338482 6.921586 8.607565 6.861618 4.845862 46 H 4.583627 5.064782 6.148612 4.728525 3.726972 47 H 8.289283 8.743618 10.415965 8.629992 6.866002 48 H 7.054992 7.381934 8.513971 7.065260 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796947 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513236 4.145803 6.840033 4.232424 4.778894 22 C 6.655882 7.280909 1.367531 8.011362 8.551164 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770101 1.475710 9.254448 9.142930 25 C 4.685399 4.171402 7.312131 5.296749 4.834337 26 C 9.124469 9.134620 2.509990 10.489723 10.501860 27 C 8.074410 7.529737 2.484105 9.380812 8.907815 28 C 10.313888 10.123485 3.780464 11.671816 11.503570 29 C 9.393275 8.695333 3.763727 10.681446 10.061744 30 C 10.435626 9.928696 4.269674 11.760285 11.305883 31 C 11.783402 11.148096 5.704807 13.093036 12.514810 32 H 2.751405 3.851866 4.310040 3.981762 4.822131 33 H 4.138312 4.472211 3.620801 5.461273 5.724145 34 H 2.923601 4.159666 4.700327 4.202385 5.157162 35 H 4.563388 3.834231 4.110420 5.585219 4.990108 36 H 3.374210 3.007345 5.356602 4.161290 3.855839 37 H 4.556241 4.632462 4.321517 5.524830 5.586083 38 H 3.997423 2.871701 4.913506 5.045310 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414568 4.632643 7.091793 4.060830 5.146077 43 H 7.573216 8.317968 2.212405 8.918445 9.575400 44 H 5.569861 4.710409 8.037827 6.064809 5.264546 45 H 9.262242 9.535610 2.740301 10.628131 10.875713 46 H 7.297630 6.559056 2.673466 8.561853 7.928763 47 H 11.253147 11.158432 4.654719 12.618737 12.536237 48 H 9.718695 8.766111 4.630887 10.953006 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793283 8.844620 0.000000 24 C 7.844301 2.537825 9.783696 0.000000 25 C 2.091393 7.716380 5.337618 8.016566 0.000000 26 C 8.970011 3.031378 11.090905 1.400558 9.219879 27 C 7.913489 3.763515 9.722088 1.400302 7.723982 28 C 10.000719 4.411472 12.189546 2.421720 10.039184 29 C 9.061494 4.946477 10.952490 2.422072 8.679517 30 C 10.042855 5.207787 12.128153 2.794146 9.795094 31 C 11.274987 6.618961 13.399871 4.229302 10.875859 32 H 4.832794 4.220995 4.847034 5.694017 5.970494 33 H 3.238775 3.841949 6.110400 4.619019 3.884618 34 H 2.644441 4.520556 5.145935 5.959122 4.136297 35 H 6.343658 4.880916 5.734594 4.919094 6.513716 36 H 6.019738 5.791724 4.337013 6.413597 6.495822 37 H 6.910561 4.656837 5.955431 5.393360 7.551928 38 H 3.704339 5.656422 5.086935 5.589524 3.183997 39 H 4.594715 7.261947 3.369083 7.390192 4.181234 40 H 4.723394 8.516578 2.161418 9.974075 6.027771 41 H 5.582926 9.420940 2.144300 9.812205 5.307580 42 H 1.080323 6.936729 4.875461 8.215131 3.150750 43 H 7.627744 1.079889 9.814906 2.942624 8.521000 44 H 3.135670 8.553265 5.900997 8.606394 1.080418 45 H 9.185470 2.744344 11.344478 2.162237 9.660104 46 H 7.223703 4.025714 8.807940 2.146646 6.915000 47 H 10.900800 5.074523 13.184994 3.404343 11.001700 48 H 9.328960 5.884776 11.093800 3.405026 8.709103 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758956 4.830483 6.833896 6.069222 6.967588 34 H 7.025212 6.364648 8.232654 7.674842 8.519484 35 H 6.212852 4.763079 7.164326 5.943672 7.049496 36 H 7.669948 6.423716 8.739160 7.662455 8.737027 37 H 6.492275 5.654872 7.606787 6.901488 7.786388 38 H 6.948998 5.179101 7.790941 6.255653 7.490794 39 H 8.783237 6.971786 9.664340 8.044709 9.337180 40 H 11.151325 10.208016 12.382153 11.535912 12.559331 41 H 11.193956 9.449614 12.122890 10.524905 11.819766 42 H 9.272501 8.450279 10.385360 9.655864 10.560159 43 H 2.929254 4.299333 4.257652 5.299995 5.282690 44 H 9.813487 8.163252 10.525525 8.999712 10.154565 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282058 3.310854 0.000000 34 H 9.883840 2.593217 1.778188 0.000000 35 H 8.298834 3.058448 4.284852 4.731615 0.000000 36 H 10.024757 2.492396 4.744208 4.530218 1.775857 37 H 9.105264 2.474202 4.898338 4.856634 1.774408 38 H 8.657914 4.034869 2.573320 3.479222 3.482203 39 H 10.487599 4.308078 4.508498 4.616914 3.521167 40 H 13.918801 4.511529 6.141417 4.677858 6.460463 41 H 12.965122 5.798281 6.571214 6.156885 5.546330 42 H 11.840508 4.756651 3.631756 2.540475 6.742613 43 H 6.622565 5.156266 4.672194 5.294766 5.939022 44 H 11.140185 6.907513 4.774928 5.187968 7.120485 45 H 4.583584 6.827935 6.013168 7.077848 6.645013 46 H 4.597191 5.590501 4.285705 5.829763 3.961748 47 H 2.675920 8.947399 7.748267 9.090543 8.164325 48 H 2.675821 8.060436 6.520141 8.177944 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154558 4.693014 2.392688 0.000000 40 H 4.968638 6.177921 6.022878 4.948371 0.000000 41 H 4.521349 6.287882 4.732907 2.493789 4.298143 42 H 6.245749 7.042994 4.521809 5.253127 4.320215 43 H 6.830257 5.623412 6.644903 8.319740 9.356411 44 H 7.183596 8.308031 3.707795 4.555667 6.826788 45 H 7.949668 6.654832 7.500695 9.294886 11.201955 46 H 5.632563 5.100772 4.220681 5.945022 9.441371 47 H 9.706955 8.492617 8.837132 10.725136 13.291804 48 H 7.933044 7.349315 6.311233 8.010015 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040872 0.000000 43 H 10.464138 7.607837 0.000000 44 H 5.538046 4.166697 9.360872 0.000000 45 H 11.637431 9.366085 2.295009 10.335455 0.000000 46 H 8.426563 7.829750 4.766126 7.324152 4.295011 47 H 13.175869 11.238833 4.714298 11.498320 2.454710 48 H 10.460495 10.016870 6.315929 8.906104 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555566851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134422028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2244 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2815 2625. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000603 -0.000003489 -0.000002397 2 9 0.000000381 -0.000002305 -0.000000355 3 9 -0.000000457 0.000002048 0.000000470 4 8 -0.000000345 0.000001773 0.000000614 5 7 0.000000239 -0.000000914 0.000003294 6 7 0.000000128 -0.000000469 -0.000001681 7 7 -0.000000032 0.000000508 0.000004689 8 7 0.000000067 -0.000000689 0.000005545 9 7 -0.000000334 0.000001966 -0.000000633 10 6 -0.000000161 0.000000158 0.000000340 11 6 0.000000005 -0.000000402 -0.000001867 12 6 0.000000155 -0.000001105 0.000001493 13 6 -0.000000251 0.000000631 0.000000186 14 6 -0.000000305 0.000001181 -0.000003130 15 6 0.000000048 -0.000001254 -0.000001789 16 6 0.000000219 -0.000000499 -0.000000258 17 6 -0.000000233 0.000002458 0.000000866 18 6 0.000000262 -0.000001496 -0.000001645 19 6 0.000000060 -0.000000159 0.000000058 20 6 -0.000000547 0.000002917 0.000000648 21 6 0.000000838 -0.000002063 0.000004258 22 6 0.000000587 -0.000003358 -0.000002261 23 6 -0.000000186 0.000001580 0.000000542 24 6 0.000000077 -0.000000844 -0.000001661 25 6 0.000000027 0.000000747 0.000005546 26 6 0.000000308 -0.000001821 -0.000002146 27 6 -0.000000176 0.000000974 -0.000000850 28 6 0.000000153 -0.000001098 -0.000002063 29 6 -0.000000191 0.000001649 -0.000000429 30 6 -0.000000009 0.000000650 -0.000001101 31 6 -0.000000481 0.000001290 -0.000000709 32 1 0.000000253 -0.000001462 -0.000002192 33 1 0.000000282 -0.000001528 0.000001647 34 1 0.000000512 -0.000002575 0.000001053 35 1 -0.000000455 0.000002211 -0.000002762 36 1 -0.000000379 0.000001770 -0.000003101 37 1 -0.000000210 0.000000696 -0.000004533 38 1 -0.000000215 0.000001808 0.000001912 39 1 -0.000000613 0.000003457 0.000000814 40 1 0.000000209 -0.000001190 -0.000000176 41 1 -0.000000761 0.000004313 0.000000959 42 1 0.000000488 -0.000002898 0.000003877 43 1 0.000000727 -0.000004459 -0.000002426 44 1 -0.000000180 0.000001693 0.000006703 45 1 0.000000494 -0.000003236 -0.000002660 46 1 -0.000000323 0.000001745 -0.000000448 47 1 0.000000268 -0.000001950 -0.000002244 48 1 -0.000000547 0.000003040 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000143 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= 1.27D-11 DEPred=-2.21D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00113 0.00328 0.00339 0.00534 0.00612 Eigenvalues --- 0.00900 0.00979 0.01145 0.01489 0.01518 Eigenvalues --- 0.01717 0.01876 0.01954 0.02099 0.02108 Eigenvalues --- 0.02147 0.02162 0.02180 0.02199 0.02205 Eigenvalues --- 0.02212 0.02216 0.02231 0.02252 0.02257 Eigenvalues --- 0.02275 0.02286 0.02294 0.02342 0.02493 Eigenvalues --- 0.02516 0.02674 0.02841 0.03312 0.03942 Eigenvalues --- 0.04944 0.05200 0.05330 0.05557 0.05611 Eigenvalues --- 0.05705 0.06093 0.06442 0.06578 0.07058 Eigenvalues --- 0.07803 0.08365 0.08524 0.09333 0.12229 Eigenvalues --- 0.14504 0.15174 0.15361 0.15924 0.15976 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16028 0.16078 0.16172 0.16454 0.17043 Eigenvalues --- 0.17573 0.19657 0.21253 0.21966 0.22311 Eigenvalues --- 0.22849 0.22984 0.23312 0.23812 0.23991 Eigenvalues --- 0.24316 0.24744 0.24858 0.25016 0.25242 Eigenvalues --- 0.25513 0.25902 0.26285 0.26544 0.27409 Eigenvalues --- 0.28606 0.29268 0.29753 0.30774 0.32018 Eigenvalues --- 0.32652 0.32875 0.33756 0.34506 0.34520 Eigenvalues --- 0.34596 0.34684 0.34778 0.35003 0.35135 Eigenvalues --- 0.35482 0.35490 0.35563 0.35601 0.35655 Eigenvalues --- 0.35731 0.35812 0.36014 0.36063 0.36223 Eigenvalues --- 0.36348 0.39959 0.41835 0.42096 0.42612 Eigenvalues --- 0.43108 0.43648 0.44081 0.46006 0.46507 Eigenvalues --- 0.46702 0.46952 0.47557 0.47806 0.47903 Eigenvalues --- 0.48616 0.49118 0.49816 0.50798 0.52192 Eigenvalues --- 0.52473 0.53550 0.55287 0.56467 0.61192 Eigenvalues --- 0.64316 0.65740 1.28343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.74350553D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20098 0.79902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -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 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.832118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700305 2.596323 2 9 0 -3.549654 -1.001976 1.765926 3 9 0 -6.991698 -0.957348 -1.399704 4 8 0 -0.814814 0.237163 -1.265052 5 7 0 -2.120093 2.019276 0.700903 6 7 0 1.556019 -1.052324 0.249755 7 7 0 -1.849518 2.725923 -0.421308 8 7 0 -3.659691 3.572216 0.623179 9 7 0 8.633974 0.988810 -1.670940 10 6 0 -1.514323 -0.222087 -0.134170 11 6 0 -0.878583 -1.580397 0.289265 12 6 0 -1.368048 0.817730 1.004600 13 6 0 -2.998793 -0.433058 -0.467716 14 6 0 -0.819064 -2.561689 -0.885888 15 6 0 0.489747 -1.407754 0.898002 16 6 0 -3.943011 -0.807260 0.486967 17 6 0 -3.470924 -0.246545 -1.766912 18 6 0 2.659368 -0.983867 1.074637 19 6 0 -5.286036 -0.989767 0.207537 20 6 0 -4.810020 -0.418976 -2.100410 21 6 0 -3.204830 2.529837 1.300438 22 6 0 2.418026 -1.299680 2.383131 23 6 0 -5.695239 -0.787690 -1.101126 24 6 0 3.954490 -0.573914 0.498166 25 6 0 -2.799892 3.644692 -0.422073 26 6 0 5.152633 -0.726738 1.207151 27 6 0 3.991139 -0.017068 -0.786133 28 6 0 6.358189 -0.324434 0.655384 29 6 0 5.191270 0.386739 -1.349523 30 6 0 6.380404 0.235392 -0.627540 31 6 0 7.626691 0.651771 -1.204662 32 1 0 -1.529848 -1.997157 1.062296 33 1 0 -0.314022 1.082030 1.108768 34 1 0 -1.736519 0.429523 1.952979 35 1 0 -0.160770 -2.178943 -1.666564 36 1 0 -1.815340 -2.714750 -1.307428 37 1 0 -0.436308 -3.526763 -0.545856 38 1 0 -1.013352 1.183829 -1.365611 39 1 0 -2.758274 0.035182 -2.532153 40 1 0 -5.982868 -1.277146 0.984403 41 1 0 -5.163864 -0.271750 -3.113455 42 1 0 -3.614346 2.120784 2.212618 43 1 0 3.102978 -1.306455 3.217971 44 1 0 -2.867319 4.390599 -1.200777 45 1 0 5.153026 -1.174185 2.194767 46 1 0 3.064956 0.097382 -1.336549 47 1 0 7.281094 -0.447568 1.210408 48 1 0 5.211015 0.819533 -2.343251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599513 4.266338 6.292765 0.000000 5 N 5.073837 3.507974 6.083204 2.957137 0.000000 6 N 2.560102 5.326275 8.705929 3.094877 4.811659 7 N 5.960385 4.644532 6.400450 2.824260 1.353484 8 N 7.159514 4.716059 5.975892 4.772978 2.188155 9 N 9.347888 12.814681 15.748737 9.487323 11.060626 10 C 3.850953 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106400 6.372675 2.392383 3.829940 12 C 3.663083 2.941148 6.368440 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920807 4.113508 6.398385 2.824421 5.019544 15 C 1.744963 4.151471 7.839283 3.014372 4.312152 16 C 5.234452 1.352176 3.588391 3.734436 3.370179 17 C 6.251622 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247413 9.963240 4.362912 5.657013 19 C 6.542917 2.333184 2.343834 4.864741 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585644 21 C 5.943246 3.579005 5.813054 4.189305 1.340436 22 C 1.715500 6.006894 10.147411 5.111006 5.868551 23 C 7.498075 3.587400 1.341171 4.989564 4.889584 24 C 3.981524 7.622508 11.116113 5.149082 6.608048 25 C 7.097780 5.190473 6.301253 4.032667 2.089301 26 C 4.705410 8.724551 12.423110 6.530797 7.790342 27 C 4.969008 8.021634 11.040078 4.836443 6.610986 28 C 6.079410 9.992883 13.521962 7.446841 8.796381 29 C 6.287237 9.382873 12.256990 6.008540 7.766946 30 C 6.759308 10.289111 13.447379 7.223405 8.786664 31 C 8.190312 11.682036 14.707978 8.451897 10.025022 32 H 2.775149 2.359046 6.080663 3.304544 4.075626 33 H 3.334001 3.904389 7.419087 2.568972 2.075253 34 H 3.346768 2.317679 6.385985 3.352949 2.059645 35 H 4.388148 4.965056 6.944429 2.535065 5.202778 36 H 4.787433 3.922619 5.467327 3.117152 5.151434 37 H 3.827416 4.627290 7.092538 3.850668 5.928582 38 H 5.212758 4.584440 6.350309 0.972474 2.488639 39 H 6.458875 4.491710 4.493266 2.328815 3.846628 40 H 6.949297 2.570413 2.608444 5.836263 5.086039 41 H 8.353302 5.191075 2.597685 4.752875 5.390980 42 H 5.823635 3.155210 5.824970 4.845575 2.127998 43 H 2.452358 6.816059 11.106182 6.150556 6.684055 44 H 8.043690 6.192476 6.756524 4.633351 3.130160 45 H 4.439004 8.714942 12.667343 7.041120 8.082580 46 H 4.898491 7.388302 10.112010 3.882945 5.893184 47 H 6.779919 10.859147 14.518442 8.493555 9.732792 48 H 7.108312 9.846449 12.367449 6.149169 8.028163 6 7 8 9 10 6 N 0.000000 7 N 5.130609 0.000000 8 N 6.980647 2.254748 0.000000 9 N 7.612670 10.699661 12.769932 0.000000 10 C 3.203699 2.980866 4.424129 10.335175 0.000000 11 C 2.491527 4.471244 5.864766 10.046490 1.558355 12 C 3.552050 2.430273 3.603374 10.355106 1.549003 13 C 4.652371 3.361867 4.203458 11.780947 1.536038 14 C 3.034614 5.407079 6.926127 10.128290 2.553860 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509597 4.206074 4.390744 12.886542 2.574251 17 C 5.475982 3.643510 4.509002 12.168149 2.548477 18 C 1.379310 6.027474 7.803346 6.864806 4.411487 19 C 6.842471 5.100143 4.861013 14.184855 3.864185 20 C 6.815486 4.634041 4.966971 13.524321 3.842718 21 C 6.049917 2.199939 1.323682 12.302891 3.533978 22 C 2.314203 6.502484 7.985703 7.765995 4.791803 23 C 7.380762 5.253303 5.111308 14.450155 4.328392 24 C 2.458302 6.739500 8.670742 5.389313 5.516479 25 C 6.441061 1.321873 1.355381 11.804519 4.085040 26 C 3.736074 7.975140 9.822376 4.831795 6.819246 27 C 2.841589 6.463000 8.567632 4.832245 5.547720 28 C 4.873930 8.822154 10.749085 3.509357 7.912667 29 C 4.224173 7.477035 9.611364 3.509702 6.841982 30 C 5.069769 8.600982 10.653741 2.595168 7.923346 31 C 6.470883 9.732127 11.800526 1.160012 9.244875 32 H 3.327989 4.960923 5.978877 10.940286 2.140712 33 H 2.964865 2.720526 4.198847 9.370277 2.164795 34 H 3.992198 3.305066 3.917075 10.999668 2.197761 35 H 2.808721 5.334814 7.110640 9.347844 2.830128 36 H 4.068727 5.512467 6.830433 11.092189 2.771375 37 H 3.274937 6.411611 7.883675 10.194420 3.500355 38 H 3.769808 1.992219 4.082007 9.654126 1.934946 39 H 5.247361 3.538586 4.824860 11.464484 2.713655 40 H 7.577933 5.923273 5.389244 15.027889 4.725701 41 H 7.554952 5.217143 5.567858 13.930190 4.711450 42 H 6.376058 3.227751 2.152911 12.899020 3.925118 43 H 3.356780 7.350622 8.733159 7.730563 5.807940 44 H 7.162078 2.101104 2.150446 12.003039 4.923933 45 H 4.091013 8.431507 10.132235 5.633758 7.126288 46 H 2.472868 5.647915 7.818943 5.649816 4.745268 47 H 5.836529 9.803143 11.670658 3.492224 8.900454 48 H 4.856596 7.561700 9.750199 3.492464 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836900 4.492092 17 C 3.567528 3.638138 1.394850 3.628837 4.912951 18 C 3.672840 4.412566 5.890418 4.293328 2.217687 19 C 4.447603 4.387823 2.448954 4.860078 5.831907 20 C 4.745065 4.797676 2.438531 4.689777 6.168929 21 C 4.829899 2.528359 3.456525 6.032871 5.414470 22 C 3.915445 4.551717 6.182256 4.770525 2.436298 23 C 5.075603 5.073070 2.792453 5.193311 6.529552 24 C 4.941178 5.524722 7.021460 5.352912 3.586028 25 C 5.612396 3.475239 4.082854 6.531307 6.171834 26 C 6.160099 6.704154 8.326894 6.588552 4.722485 27 C 5.226344 5.711786 7.009535 5.442710 4.126750 28 C 7.354070 7.818006 9.424768 7.674228 5.972525 29 C 6.587743 6.982284 8.278090 6.710610 5.511433 30 C 7.538602 7.939868 9.404345 7.728049 6.302940 31 C 8.919309 9.263569 10.706113 9.042052 7.720027 32 H 1.093349 2.820124 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746593 1.088989 2.863065 4.224717 3.073243 35 H 2.167667 4.191979 3.541147 1.090550 2.755886 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726262 38 H 3.224550 2.424405 2.713395 3.781109 3.754938 39 H 3.755494 3.879914 2.130493 3.635170 4.939400 40 H 5.160320 5.068084 3.424301 5.640294 6.474509 41 H 5.626251 5.705573 3.422498 5.392881 7.024643 42 H 4.988229 2.864108 3.753026 6.272152 5.569774 43 H 4.950271 5.422291 7.181832 5.813749 3.495925 44 H 6.467464 4.458351 4.880813 7.254571 7.021087 45 H 6.338474 6.921606 8.607569 6.861593 4.845857 46 H 4.583636 5.064722 6.148600 4.728569 3.726977 47 H 8.289278 8.743626 10.415967 8.629978 6.865999 48 H 7.054999 7.381882 8.513963 7.065296 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796949 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513241 4.145810 6.840024 4.232430 4.778901 22 C 6.655878 7.280912 1.367531 8.011357 8.551165 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900956 7.770104 1.475710 9.254444 9.142933 25 C 4.685398 4.171403 7.312128 5.296748 4.834338 26 C 9.124467 9.134624 2.509989 10.489720 10.501863 27 C 8.074399 7.529738 2.484105 9.380805 8.907819 28 C 10.313884 10.123489 3.780463 11.671813 11.503574 29 C 9.393265 8.695335 3.763726 10.681440 10.061749 30 C 10.435620 9.928700 4.269673 11.760281 11.305889 31 C 11.783395 11.148101 5.704806 13.093032 12.514817 32 H 2.751403 3.851862 4.310040 3.981758 4.822125 33 H 4.138311 4.472211 3.620794 5.461271 5.724145 34 H 2.923599 4.159665 4.700317 4.202383 5.157162 35 H 4.563394 3.834234 4.110422 5.585226 4.990113 36 H 3.374219 3.007344 5.356603 4.161300 3.855840 37 H 4.556247 4.632462 4.321519 5.524837 5.586084 38 H 3.997422 2.871701 4.913511 5.045309 4.186119 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414577 4.632653 7.091780 4.060840 5.146088 43 H 7.573212 8.317971 2.212404 8.918439 9.575402 44 H 5.569859 4.710408 8.037827 6.064806 5.264545 45 H 9.262242 9.535614 2.740300 10.628129 10.875715 46 H 7.297616 6.559056 2.673466 8.561844 7.928767 47 H 11.253145 11.158437 4.654718 12.618736 12.536242 48 H 9.718682 8.766113 4.630886 10.952998 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793290 8.844617 0.000000 24 C 7.844283 2.537824 9.783696 0.000000 25 C 2.091393 7.716389 5.337618 8.016555 0.000000 26 C 8.970015 3.031380 11.090906 1.400558 9.219893 27 C 7.913436 3.763511 9.722088 1.400302 7.723932 28 C 10.000715 4.411473 12.189547 2.421720 10.039189 29 C 9.061438 4.946473 10.952491 2.422072 8.679463 30 C 10.042823 5.207785 12.128155 2.794146 9.795069 31 C 11.274951 6.618958 13.399873 4.229301 10.875829 32 H 4.832799 4.220994 4.847029 5.694017 5.970497 33 H 3.238773 3.841957 6.110399 4.619002 3.884618 34 H 2.644441 4.520555 5.145933 5.959106 4.136297 35 H 6.343660 4.880915 5.734601 4.919100 6.513713 36 H 6.019746 5.791722 4.337019 6.413602 6.495822 37 H 6.910566 4.656833 5.955435 5.393366 7.551928 38 H 3.704340 5.656434 5.086935 5.589524 3.183997 39 H 4.594722 7.261953 3.369083 7.390198 4.181236 40 H 4.723398 8.516570 2.161418 9.974068 6.027769 41 H 5.582934 9.420943 2.144300 9.812211 5.307581 42 H 1.080323 6.936726 4.875473 8.215109 3.150750 43 H 7.627746 1.079889 9.814904 2.942622 8.521012 44 H 3.135670 8.553277 5.900994 8.606386 1.080418 45 H 9.185498 2.744350 11.344477 2.162237 9.660141 46 H 7.223625 4.025708 8.807939 2.146646 6.914920 47 H 10.900810 5.074525 13.184995 3.404342 11.001721 48 H 9.328883 5.884772 11.093801 3.405026 8.709023 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149695 8.073705 7.528164 8.391181 33 H 5.758962 4.830433 6.833894 6.069173 6.967561 34 H 7.025213 6.364608 8.232648 7.674803 8.519460 35 H 6.212841 4.763110 7.164320 5.943700 7.049507 36 H 7.669938 6.423740 8.739154 7.662479 8.737036 37 H 6.492259 5.654907 7.606778 6.901522 7.786401 38 H 6.949010 5.179081 7.790950 6.255633 7.490789 39 H 8.783243 6.971792 9.664347 8.044716 9.337188 40 H 11.151320 10.208007 12.382148 11.535904 12.559324 41 H 11.193961 9.449623 12.122897 10.524916 11.819775 42 H 9.272501 8.450226 10.385351 9.655808 10.560125 43 H 2.929258 4.299325 4.257654 5.299987 5.282686 44 H 9.813505 8.163204 10.525534 8.999660 10.154542 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282030 3.310859 0.000000 34 H 9.883815 2.593222 1.778188 0.000000 35 H 8.298846 3.058448 4.284846 4.731614 0.000000 36 H 10.024768 2.492396 4.744207 4.530222 1.775857 37 H 9.105280 2.474203 4.898337 4.856637 1.774408 38 H 8.657906 4.034870 2.573320 3.479222 3.482198 39 H 10.487608 4.308073 4.508499 4.616914 3.521167 40 H 13.918794 4.511526 6.141416 4.677856 6.460471 41 H 12.965133 5.798276 6.571214 6.156885 5.546335 42 H 11.840470 4.756660 3.631753 2.540475 6.742618 43 H 6.622561 5.156266 4.672204 5.294767 5.939021 44 H 11.140157 6.907514 4.774929 5.187968 7.120481 45 H 4.583584 6.827927 6.013195 7.077865 6.644987 46 H 4.597191 5.590508 4.285628 5.829706 3.961802 47 H 2.675919 8.947394 7.748277 9.090547 8.164311 48 H 2.675821 8.060442 6.520075 8.177892 6.189090 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816082 0.000000 39 H 3.154552 4.693011 2.392689 0.000000 40 H 4.968650 6.177928 6.022877 4.948371 0.000000 41 H 4.521349 6.287882 4.732908 2.493789 4.298143 42 H 6.245761 7.043003 4.521811 5.253136 4.320224 43 H 6.830254 5.623407 6.644916 8.319747 9.356403 44 H 7.183594 8.308029 3.707794 4.555668 6.826784 45 H 7.949644 6.654795 7.500716 9.294892 11.201952 46 H 5.632604 5.100830 4.220641 5.945027 9.441359 47 H 9.706942 8.492596 8.837147 10.725144 13.291800 48 H 7.933079 7.349365 6.311199 8.010022 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040884 0.000000 43 H 10.464141 7.607835 0.000000 44 H 5.538046 4.166698 9.360887 0.000000 45 H 11.637433 9.366107 2.295025 10.335496 0.000000 46 H 8.426573 7.829675 4.766116 7.324072 4.295010 47 H 13.175875 11.238838 4.714303 11.498346 2.454711 48 H 10.460508 10.016795 6.315919 8.906023 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559023381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137878591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000581 -0.000003575 -0.000002346 2 9 0.000000380 -0.000002298 -0.000000417 3 9 -0.000000352 0.000002063 0.000000509 4 8 -0.000000304 0.000001663 0.000000531 5 7 0.000000269 -0.000000870 0.000003436 6 7 0.000000009 -0.000000442 -0.000001724 7 7 0.000000083 0.000000724 0.000004237 8 7 0.000000195 -0.000000759 0.000005848 9 7 -0.000000267 0.000001995 -0.000000663 10 6 0.000000025 0.000000207 0.000000184 11 6 0.000000058 -0.000000449 -0.000001733 12 6 0.000000267 -0.000001377 0.000001600 13 6 -0.000000085 0.000000670 0.000000189 14 6 -0.000000286 0.000001166 -0.000003124 15 6 0.000000184 -0.000001201 -0.000001895 16 6 0.000000030 -0.000000600 0.000000030 17 6 -0.000000438 0.000002411 0.000000582 18 6 0.000000187 -0.000001557 -0.000001884 19 6 0.000000046 -0.000000159 0.000000085 20 6 -0.000000506 0.000002930 0.000000719 21 6 0.000000316 -0.000001682 0.000004258 22 6 0.000000535 -0.000003298 -0.000002134 23 6 -0.000000279 0.000001605 0.000000376 24 6 0.000000119 -0.000000805 -0.000001566 25 6 -0.000000015 0.000000529 0.000005632 26 6 0.000000318 -0.000001843 -0.000002014 27 6 -0.000000192 0.000000920 -0.000000908 28 6 0.000000205 -0.000001072 -0.000001830 29 6 -0.000000253 0.000001633 -0.000000621 30 6 -0.000000076 0.000000648 -0.000001140 31 6 -0.000000462 0.000001285 -0.000000701 32 1 0.000000224 -0.000001406 -0.000002230 33 1 0.000000308 -0.000001524 0.000001645 34 1 0.000000507 -0.000002597 0.000001098 35 1 -0.000000454 0.000002211 -0.000002766 36 1 -0.000000382 0.000001785 -0.000003093 37 1 -0.000000241 0.000000717 -0.000004506 38 1 -0.000000288 0.000001836 0.000001948 39 1 -0.000000560 0.000003478 0.000000849 40 1 0.000000201 -0.000001187 -0.000000169 41 1 -0.000000747 0.000004309 0.000000984 42 1 0.000000623 -0.000002901 0.000003804 43 1 0.000000752 -0.000004459 -0.000002369 44 1 -0.000000136 0.000001665 0.000006707 45 1 0.000000482 -0.000003108 -0.000002709 46 1 -0.000000309 0.000001652 -0.000000483 47 1 0.000000266 -0.000001861 -0.000002208 48 1 -0.000000539 0.000002930 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000038 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= -5.37D-11 DEPred=-5.83D-11 R= 9.20D-01 Trust test= 9.20D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00302 0.00352 0.00489 0.00618 Eigenvalues --- 0.00893 0.00967 0.01150 0.01484 0.01510 Eigenvalues --- 0.01718 0.01872 0.01957 0.02089 0.02105 Eigenvalues --- 0.02146 0.02161 0.02170 0.02197 0.02206 Eigenvalues --- 0.02209 0.02215 0.02227 0.02251 0.02259 Eigenvalues --- 0.02275 0.02287 0.02302 0.02343 0.02483 Eigenvalues --- 0.02513 0.02661 0.02848 0.03160 0.03956 Eigenvalues --- 0.04961 0.05220 0.05269 0.05566 0.05610 Eigenvalues --- 0.05692 0.06030 0.06441 0.06528 0.06996 Eigenvalues --- 0.07825 0.08205 0.08467 0.09332 0.12235 Eigenvalues --- 0.14317 0.15112 0.15466 0.15893 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16031 0.16087 0.16149 0.16447 0.17041 Eigenvalues --- 0.17467 0.19700 0.20650 0.21956 0.22119 Eigenvalues --- 0.22730 0.22864 0.23294 0.23900 0.24066 Eigenvalues --- 0.24187 0.24730 0.24871 0.25016 0.25221 Eigenvalues --- 0.25461 0.25845 0.26327 0.26656 0.27274 Eigenvalues --- 0.28691 0.29033 0.29791 0.30501 0.31935 Eigenvalues --- 0.32523 0.32602 0.33422 0.34512 0.34517 Eigenvalues --- 0.34605 0.34661 0.34848 0.34920 0.35162 Eigenvalues --- 0.35460 0.35488 0.35563 0.35605 0.35652 Eigenvalues --- 0.35727 0.35814 0.36014 0.36059 0.36176 Eigenvalues --- 0.36403 0.40039 0.41573 0.42111 0.42621 Eigenvalues --- 0.42965 0.43654 0.44162 0.45997 0.46345 Eigenvalues --- 0.46561 0.46843 0.47595 0.47822 0.47844 Eigenvalues --- 0.48530 0.49099 0.49472 0.50577 0.52240 Eigenvalues --- 0.52475 0.53522 0.55152 0.56477 0.61423 Eigenvalues --- 0.64446 0.65853 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.89622335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79998 0.20002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 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0.00001 0.00001 -0.75780 D7 1.35526 -0.00000 0.00000 0.00001 0.00001 1.35527 D8 3.03750 -0.00000 -0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 -0.00000 -0.00001 -0.00001 -1.02780 D11 1.05868 -0.00000 -0.00000 -0.00001 -0.00001 1.05867 D12 3.12170 -0.00000 -0.00000 -0.00001 -0.00001 3.12168 D13 1.97369 -0.00000 -0.00000 -0.00002 -0.00002 1.97367 D14 -2.22302 -0.00000 -0.00000 -0.00002 -0.00002 -2.22304 D15 -0.16001 -0.00000 -0.00000 -0.00002 -0.00002 -0.16003 D16 -0.01592 0.00000 -0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00001 0.00001 -3.02909 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D21 -3.13782 -0.00000 -0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 -0.00000 0.00000 0.00000 0.00221 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 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3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000016 0.000004 NO Predicted change in Energy=-7.190567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763646 -1.700292 2.596328 2 9 0 -3.549659 -1.001988 1.765921 3 9 0 -6.991691 -0.957352 -1.399722 4 8 0 -0.814811 0.237175 -1.265040 5 7 0 -2.120103 2.019278 0.700916 6 7 0 1.556021 -1.052319 0.249757 7 7 0 -1.849515 2.725936 -0.421285 8 7 0 -3.659720 3.572199 0.623172 9 7 0 8.633979 0.988784 -1.670958 10 6 0 -1.514323 -0.222080 -0.134161 11 6 0 -0.878581 -1.580390 0.289272 12 6 0 -1.368056 0.817734 1.004613 13 6 0 -2.998791 -0.433055 -0.467714 14 6 0 -0.819062 -2.561681 -0.885882 15 6 0 0.489750 -1.407745 0.898007 16 6 0 -3.943012 -0.807266 0.486962 17 6 0 -3.470917 -0.246534 -1.766912 18 6 0 2.659372 -0.983861 1.074638 19 6 0 -5.286035 -0.989776 0.207526 20 6 0 -4.810011 -0.418968 -2.100416 21 6 0 -3.204859 2.529820 1.300433 22 6 0 2.418031 -1.299670 2.383134 23 6 0 -5.695233 -0.787692 -1.101138 24 6 0 3.954494 -0.573914 0.498164 25 6 0 -2.799901 3.644693 -0.422063 26 6 0 5.152637 -0.726730 1.207151 27 6 0 3.991144 -0.017082 -0.786142 28 6 0 6.358193 -0.324433 0.655380 29 6 0 5.191275 0.386718 -1.349535 30 6 0 6.380409 0.235379 -0.627551 31 6 0 7.626696 0.651751 -1.204677 32 1 0 -1.529845 -1.997151 1.062304 33 1 0 -0.314031 1.082037 1.108786 34 1 0 -1.736529 0.429522 1.952988 35 1 0 -0.160769 -2.178935 -1.666559 36 1 0 -1.815338 -2.714744 -1.307420 37 1 0 -0.436304 -3.526754 -0.545850 38 1 0 -1.013347 1.183842 -1.365594 39 1 0 -2.758266 0.035201 -2.532147 40 1 0 -5.982869 -1.277162 0.984387 41 1 0 -5.163852 -0.271736 -3.113461 42 1 0 -3.614387 2.120756 2.212602 43 1 0 3.102984 -1.306444 3.217972 44 1 0 -2.867323 4.390604 -1.200762 45 1 0 5.153030 -1.174165 2.194772 46 1 0 3.064961 0.097362 -1.336560 47 1 0 7.281098 -0.447560 1.210405 48 1 0 5.211021 0.819501 -2.343268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599508 4.266339 6.292764 0.000000 5 N 5.073835 3.507979 6.083205 2.957138 0.000000 6 N 2.560102 5.326280 8.705929 3.094875 4.811668 7 N 5.960377 4.644543 6.400463 2.824264 1.353484 8 N 7.159516 4.716054 5.975865 4.772969 2.188156 9 N 9.347888 12.814693 15.748733 9.487324 11.060651 10 C 3.850951 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106397 6.372676 2.392383 3.829940 12 C 3.663081 2.941151 6.368440 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419649 2.855123 14 C 3.920809 4.113498 6.398379 2.824424 5.019544 15 C 1.744963 4.151475 7.839284 3.014369 4.312154 16 C 5.234458 1.352176 3.588390 3.734435 3.370182 17 C 6.251623 3.613560 3.610532 2.746042 3.612309 18 C 2.534284 6.247421 9.963241 4.362909 5.657022 19 C 6.542924 2.333184 2.343834 4.864741 4.395562 20 C 7.400463 4.108158 2.353839 4.134005 4.585641 21 C 5.943250 3.578999 5.813029 4.189297 1.340436 22 C 1.715500 6.006904 10.147416 5.111001 5.868555 23 C 7.498081 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622518 11.116113 5.149080 6.608062 25 C 7.097775 5.190477 6.301249 4.032663 2.089301 26 C 4.705410 8.724560 12.423111 6.530795 7.790352 27 C 4.969008 8.021644 11.040075 4.836444 6.611009 28 C 6.079410 9.992894 13.521962 7.446839 8.796395 29 C 6.287237 9.382884 12.256986 6.008542 7.766972 30 C 6.759308 10.289123 13.447376 7.223406 8.786685 31 C 8.190312 11.682047 14.707974 8.451897 10.025045 32 H 2.775150 2.359042 6.080668 3.304545 4.075624 33 H 3.333995 3.904391 7.419088 2.568973 2.075253 34 H 3.346770 2.317683 6.385986 3.352950 2.059646 35 H 4.388149 4.965048 6.944419 2.535069 5.202780 36 H 4.787434 3.922605 5.467319 3.117158 5.151433 37 H 3.827418 4.627280 7.092533 3.850671 5.928582 38 H 5.212750 4.584443 6.350313 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328813 3.846623 40 H 6.949306 2.570413 2.608444 5.836263 5.086043 41 H 8.353305 5.191075 2.597685 4.752874 5.390976 42 H 5.823644 3.155193 5.824931 4.845565 2.127998 43 H 2.452358 6.816070 11.106189 6.150551 6.684059 44 H 8.043684 6.192483 6.756525 4.633348 3.130160 45 H 4.439003 8.714950 12.667346 7.041116 8.082584 46 H 4.898492 7.388313 10.112006 3.882950 5.893213 47 H 6.779919 10.859157 14.518442 8.493553 9.732803 48 H 7.108313 9.846460 12.367444 6.149173 8.028194 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980656 2.254749 0.000000 9 N 7.612669 10.699675 12.769969 0.000000 10 C 3.203701 2.980871 4.424119 10.335181 0.000000 11 C 2.491527 4.471247 5.864759 10.046489 1.558355 12 C 3.552060 2.430273 3.603373 10.355126 1.549004 13 C 4.652372 3.361877 4.203441 11.780949 1.536038 14 C 3.034612 5.407086 6.926114 10.128283 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509599 4.206086 4.390731 12.886548 2.574251 17 C 5.475980 3.643519 4.508976 12.168144 2.548477 18 C 1.379310 6.027474 7.803360 6.864806 4.411489 19 C 6.842473 5.100156 4.860995 14.184858 3.864185 20 C 6.815484 4.634052 4.966942 13.524314 3.842718 21 C 6.049928 2.199939 1.323682 12.302929 3.533968 22 C 2.314204 6.502478 7.985714 7.765996 4.791803 23 C 7.380762 5.253316 5.111282 14.450152 4.328392 24 C 2.458302 6.739505 8.670763 5.389313 5.516482 25 C 6.441066 1.321873 1.355382 11.804542 4.085037 26 C 3.736075 7.975139 9.822396 4.831795 6.819248 27 C 2.841588 6.463015 8.567661 4.832244 5.547726 28 C 4.873931 8.822156 10.749110 3.509357 7.912671 29 C 4.224173 7.477053 9.611398 3.509702 6.841989 30 C 5.069768 8.600993 10.653772 2.595168 7.923351 31 C 6.470883 9.732139 11.800561 1.160012 9.244880 32 H 3.327989 4.960925 5.978868 10.940285 2.140712 33 H 2.964878 2.720521 4.198852 9.370302 2.164795 34 H 3.992210 3.305066 3.917077 10.999691 2.197761 35 H 2.808719 5.334822 7.110630 9.347837 2.830129 36 H 4.068725 5.512477 6.830415 11.092182 2.771375 37 H 3.274932 6.411616 7.883664 10.194409 3.500355 38 H 3.769805 1.992223 4.082001 9.654128 1.934947 39 H 5.247358 3.538591 4.824833 11.464476 2.713655 40 H 7.577935 5.923286 5.389230 15.027894 4.725702 41 H 7.554949 5.217152 5.567825 13.930178 4.711450 42 H 6.376072 3.227751 2.152911 12.899065 3.925105 43 H 3.356780 7.350614 8.733173 7.730564 5.807940 44 H 7.162080 2.101104 2.150446 12.003058 4.923931 45 H 4.091014 8.431500 10.132248 5.633758 7.126288 46 H 2.472866 5.647939 7.818975 5.649815 4.745276 47 H 5.836530 9.803142 11.670681 3.492224 8.900456 48 H 4.856594 7.561725 9.750239 3.492463 7.155088 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836891 4.492095 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412575 5.890419 4.293326 2.217687 19 C 4.447602 4.387824 2.448954 4.860070 5.831909 20 C 4.745067 4.797675 2.438531 4.689775 6.168930 21 C 4.829891 2.528359 3.456507 6.032859 5.414472 22 C 3.915445 4.551722 6.182258 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524736 7.021462 5.352909 3.586028 25 C 5.612394 3.475239 4.082851 6.531304 6.171833 26 C 6.160099 6.704165 8.326896 6.588552 4.722485 27 C 5.226343 5.711807 7.009537 5.442702 4.126749 28 C 7.354071 7.818020 9.424770 7.674226 5.972525 29 C 6.587743 6.982307 8.278092 6.710602 5.511432 30 C 7.538601 7.939887 9.404347 7.728043 6.302940 31 C 8.919309 9.263589 10.706115 9.042046 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073248 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092471 2.726261 38 H 3.224550 2.424404 2.713398 3.781112 3.754932 39 H 3.755497 3.879911 2.130492 3.635175 4.939399 40 H 5.160319 5.068086 3.424301 5.640284 6.474512 41 H 5.626253 5.705572 3.422498 5.392881 7.024643 42 H 4.988218 2.864107 3.752999 6.272134 5.569778 43 H 4.950271 5.422295 7.181834 5.813749 3.495925 44 H 6.467462 4.458350 4.880813 7.254570 7.021085 45 H 6.338476 6.921611 8.607570 6.861596 4.845858 46 H 4.583634 5.064747 6.148603 4.728557 3.726976 47 H 8.289279 8.743636 10.415969 8.629977 6.866000 48 H 7.054997 7.381907 8.513965 7.065285 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796947 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513225 4.145785 6.840040 4.232410 4.778874 22 C 6.655885 7.280912 1.367531 8.011364 8.551166 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770101 1.475710 9.254447 9.142930 25 C 4.685399 4.171394 7.312133 5.296748 4.834330 26 C 9.124472 9.134622 2.509990 10.489725 10.501860 27 C 8.074405 7.529735 2.484105 9.380808 8.907814 28 C 10.313890 10.123486 3.780463 11.671817 11.503571 29 C 9.393270 8.695331 3.763726 10.681442 10.061743 30 C 10.435625 9.928696 4.269673 11.760284 11.305884 31 C 11.783400 11.148096 5.704806 13.093035 12.514810 32 H 2.751404 3.851867 4.310040 3.981761 4.822131 33 H 4.138313 4.472210 3.620805 5.461273 5.724144 34 H 2.923601 4.159664 4.700330 4.202385 5.157161 35 H 4.563385 3.834230 4.110420 5.585216 4.990107 36 H 3.374207 3.007346 5.356601 4.161288 3.855839 37 H 4.556240 4.632463 4.321515 5.524829 5.586083 38 H 3.997426 2.871704 4.913505 5.045313 4.186122 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414549 4.632620 7.091803 4.060806 5.146050 43 H 7.573219 8.317971 2.212405 8.918448 9.575404 44 H 5.569863 4.710404 8.037828 6.064811 5.264541 45 H 9.262247 9.535612 2.740301 10.628134 10.875714 46 H 7.297621 6.559053 2.673466 8.561846 7.928762 47 H 11.253151 11.158434 4.654718 12.618740 12.536238 48 H 9.718687 8.766109 4.630886 10.953000 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888696 0.000000 23 C 4.793265 8.844622 0.000000 24 C 7.844306 2.537824 9.783696 0.000000 25 C 2.091393 7.716390 5.337614 8.016565 0.000000 26 C 8.970037 3.031380 11.090906 1.400558 9.219899 27 C 7.913467 3.763512 9.722087 1.400302 7.723953 28 C 10.000741 4.411473 12.189547 2.421720 10.039200 29 C 9.061473 4.946474 10.952489 2.422072 8.679488 30 C 10.042856 5.207786 12.128153 2.794146 9.795088 31 C 11.274986 6.618959 13.399870 4.229301 10.875851 32 H 4.832789 4.220995 4.847034 5.694017 5.970493 33 H 3.238779 3.841960 6.110400 4.619020 3.884618 34 H 2.644442 4.520564 5.145934 5.959123 4.136297 35 H 6.343650 4.880915 5.734592 4.919096 6.513711 36 H 6.019727 5.791721 4.337012 6.413598 6.495818 37 H 6.910554 4.656832 5.955430 5.393360 7.551925 38 H 3.704334 5.656425 5.086939 5.589521 3.183994 39 H 4.594698 7.261950 3.369083 7.390193 4.181223 40 H 4.723382 8.516579 2.161418 9.974074 6.027772 41 H 5.582905 9.420942 2.144300 9.812206 5.307570 42 H 1.080323 6.936747 4.875434 8.215139 3.150750 43 H 7.627763 1.079889 9.814909 2.942623 8.521013 44 H 3.135670 8.553274 5.900996 8.606392 1.080418 45 H 9.185514 2.744349 11.344479 2.162237 9.660142 46 H 7.223658 4.025709 8.807937 2.146646 6.914946 47 H 10.900835 5.074525 13.184995 3.404342 11.001729 48 H 9.328922 5.884773 11.093797 3.405026 8.709054 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391180 33 H 5.758974 4.830461 6.833909 6.069202 6.967584 34 H 7.025226 6.364631 8.232665 7.674827 8.519481 35 H 6.212841 4.763100 7.164318 5.943691 7.049501 36 H 7.669937 6.423733 8.739152 7.662471 8.737031 37 H 6.492257 5.654895 7.606774 6.901509 7.786392 38 H 6.949004 5.179084 7.790946 6.255637 7.490789 39 H 8.783238 6.971786 9.664341 8.044708 9.337180 40 H 11.151327 10.208012 12.382154 11.535908 12.559330 41 H 11.193956 9.449615 12.122890 10.524907 11.819767 42 H 9.272531 8.450261 10.385386 9.655848 10.560164 43 H 2.929258 4.299327 4.257654 5.299989 5.282687 44 H 9.813507 8.163221 10.525540 8.999680 10.154556 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282054 3.310855 0.000000 34 H 9.883837 2.593218 1.778188 0.000000 35 H 8.298839 3.058448 4.284853 4.731616 0.000000 36 H 10.024762 2.492395 4.744209 4.530218 1.775857 37 H 9.105269 2.474202 4.898339 4.856635 1.774408 38 H 8.657907 4.034870 2.573318 3.479222 3.482203 39 H 10.487600 4.308079 4.508497 4.616912 3.521168 40 H 13.918799 4.511527 6.141418 4.677858 6.460460 41 H 12.965123 5.798282 6.571213 6.156884 5.546330 42 H 11.840512 4.756644 3.631762 2.540477 6.742604 43 H 6.622562 5.156266 4.672205 5.294776 5.939021 44 H 11.140174 6.907513 4.774927 5.187968 7.120480 45 H 4.583584 6.827928 6.013200 7.077874 6.644990 46 H 4.597191 5.590507 4.285661 5.829731 3.961788 47 H 2.675919 8.947395 7.748289 9.090561 8.164311 48 H 2.675821 8.060441 6.520108 8.177919 6.189077 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154562 4.693017 2.392690 0.000000 40 H 4.968635 6.177918 6.022881 4.948371 0.000000 41 H 4.521351 6.287884 4.732910 2.493789 4.298143 42 H 6.245734 7.042986 4.521803 5.253106 4.320193 43 H 6.830254 5.623406 6.644907 8.319743 9.356414 44 H 7.183594 8.308028 3.707792 4.555658 6.826791 45 H 7.949647 6.654798 7.500707 9.294887 11.201959 46 H 5.632594 5.100814 4.220649 5.945020 9.441363 47 H 9.706941 8.492594 8.837141 10.725138 13.291807 48 H 7.933069 7.349348 6.311208 8.010014 11.864757 41 42 43 44 45 41 H 0.000000 42 H 6.040845 0.000000 43 H 10.464141 7.607861 0.000000 44 H 5.538039 4.166698 9.360883 0.000000 45 H 11.637430 9.366132 2.295022 10.335491 0.000000 46 H 8.426564 7.829710 4.766118 7.324095 4.295010 47 H 13.175869 11.238872 4.714302 11.498348 2.454711 48 H 10.460496 10.016838 6.315921 8.906051 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557843538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136698382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3429 483. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000524 -0.000003519 -0.000002387 2 9 0.000000408 -0.000002289 -0.000000364 3 9 -0.000000355 0.000002053 0.000000503 4 8 -0.000000202 0.000001713 0.000000686 5 7 0.000000271 -0.000000960 0.000003216 6 7 0.000000160 -0.000000331 -0.000001597 7 7 -0.000000181 0.000000319 0.000003998 8 7 0.000000449 -0.000000658 0.000005817 9 7 -0.000000541 0.000001939 -0.000000515 10 6 -0.000000046 0.000000132 0.000000215 11 6 0.000000002 -0.000000345 -0.000001848 12 6 0.000000265 -0.000001342 0.000001496 13 6 -0.000000161 0.000000709 0.000000181 14 6 -0.000000273 0.000001146 -0.000003178 15 6 0.000000151 -0.000001372 -0.000001804 16 6 0.000000084 -0.000000579 0.000000035 17 6 -0.000000404 0.000002457 0.000000644 18 6 0.000000238 -0.000001560 -0.000001828 19 6 0.000000033 -0.000000125 0.000000043 20 6 -0.000000539 0.000002900 0.000000714 21 6 0.000000445 -0.000001576 0.000004324 22 6 0.000000591 -0.000003319 -0.000002276 23 6 -0.000000243 0.000001653 0.000000390 24 6 0.000000127 -0.000000838 -0.000001600 25 6 -0.000000065 0.000000629 0.000005870 26 6 0.000000213 -0.000001802 -0.000002160 27 6 -0.000000198 0.000000907 -0.000000822 28 6 0.000000060 -0.000001224 -0.000001612 29 6 -0.000000526 0.000001633 -0.000000618 30 6 -0.000000281 0.000000611 -0.000001040 31 6 0.000000264 0.000001496 -0.000001062 32 1 0.000000210 -0.000001414 -0.000002178 33 1 0.000000315 -0.000001512 0.000001655 34 1 0.000000463 -0.000002618 0.000001121 35 1 -0.000000449 0.000002215 -0.000002764 36 1 -0.000000383 0.000001778 -0.000003096 37 1 -0.000000222 0.000000716 -0.000004523 38 1 -0.000000308 0.000001846 0.000001965 39 1 -0.000000607 0.000003401 0.000000808 40 1 0.000000205 -0.000001166 -0.000000168 41 1 -0.000000739 0.000004288 0.000000982 42 1 0.000000599 -0.000002846 0.000003902 43 1 0.000000732 -0.000004439 -0.000002398 44 1 -0.000000160 0.000001637 0.000006704 45 1 0.000000512 -0.000003174 -0.000002689 46 1 -0.000000276 0.000001690 -0.000000468 47 1 0.000000339 -0.000001888 -0.000002222 48 1 -0.000000503 0.000003026 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000105 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= 3.59D-11 DEPred=-7.19D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00121 0.00299 0.00366 0.00524 0.00700 Eigenvalues --- 0.00893 0.00987 0.01162 0.01484 0.01505 Eigenvalues --- 0.01730 0.01882 0.01968 0.02100 0.02106 Eigenvalues --- 0.02147 0.02162 0.02176 0.02198 0.02205 Eigenvalues --- 0.02214 0.02217 0.02236 0.02249 0.02258 Eigenvalues --- 0.02275 0.02286 0.02298 0.02344 0.02488 Eigenvalues --- 0.02514 0.02678 0.03012 0.03191 0.03980 Eigenvalues --- 0.04985 0.05164 0.05246 0.05549 0.05611 Eigenvalues --- 0.05690 0.06070 0.06391 0.06550 0.07046 Eigenvalues --- 0.07839 0.08366 0.08506 0.09327 0.12219 Eigenvalues --- 0.14543 0.15243 0.15557 0.15912 0.15989 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16008 Eigenvalues --- 0.16032 0.16080 0.16152 0.16436 0.17063 Eigenvalues --- 0.17611 0.19560 0.20714 0.21977 0.22233 Eigenvalues --- 0.22849 0.23020 0.23404 0.23937 0.24222 Eigenvalues --- 0.24245 0.24825 0.24855 0.24980 0.25140 Eigenvalues --- 0.25496 0.25864 0.26267 0.26720 0.27142 Eigenvalues --- 0.28608 0.29172 0.29754 0.30604 0.32096 Eigenvalues --- 0.32476 0.32654 0.33207 0.34517 0.34517 Eigenvalues --- 0.34607 0.34655 0.34715 0.34938 0.35182 Eigenvalues --- 0.35450 0.35488 0.35562 0.35587 0.35654 Eigenvalues --- 0.35735 0.35819 0.36019 0.36071 0.36178 Eigenvalues --- 0.36215 0.40334 0.41622 0.42188 0.42611 Eigenvalues --- 0.43207 0.43641 0.44192 0.46052 0.46335 Eigenvalues --- 0.46643 0.46869 0.47569 0.47789 0.47852 Eigenvalues --- 0.48528 0.49111 0.49785 0.50691 0.52255 Eigenvalues --- 0.52450 0.53548 0.55192 0.56441 0.61048 Eigenvalues --- 0.64246 0.65373 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.61917794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27708 0.72292 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 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 -0.00000 0.00000 -0.00000 2.21421 A57 1.92094 0.00000 -0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 0.00000 2.11081 A59 2.25134 -0.00000 -0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 -0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 -0.00000 0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 -0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.122215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700308 2.596320 2 9 0 -3.549655 -1.001967 1.765926 3 9 0 -6.991700 -0.957342 -1.399703 4 8 0 -0.814814 0.237162 -1.265055 5 7 0 -2.120090 2.019275 0.700906 6 7 0 1.556019 -1.052326 0.249752 7 7 0 -1.849522 2.725922 -0.421306 8 7 0 -3.659691 3.572213 0.623189 9 7 0 8.633974 0.988813 -1.670936 10 6 0 -1.514322 -0.222087 -0.134172 11 6 0 -0.878583 -1.580399 0.289261 12 6 0 -1.368043 0.817729 1.004599 13 6 0 -2.998793 -0.433057 -0.467717 14 6 0 -0.819064 -2.561689 -0.885893 15 6 0 0.489747 -1.407757 0.897999 16 6 0 -3.943012 -0.807255 0.486967 17 6 0 -3.470923 -0.246546 -1.766914 18 6 0 2.659367 -0.983869 1.074635 19 6 0 -5.286037 -0.989760 0.207538 20 6 0 -4.810020 -0.418976 -2.100411 21 6 0 -3.204825 2.529834 1.300446 22 6 0 2.418025 -1.299682 2.383130 23 6 0 -5.695240 -0.787686 -1.101125 24 6 0 3.954489 -0.573915 0.498166 25 6 0 -2.799897 3.644690 -0.422067 26 6 0 5.152631 -0.726727 1.207156 27 6 0 3.991141 -0.017079 -0.786138 28 6 0 6.358187 -0.324422 0.655390 29 6 0 5.191272 0.386728 -1.349527 30 6 0 6.380404 0.235393 -0.627539 31 6 0 7.626691 0.651773 -1.204659 32 1 0 -1.529849 -1.997159 1.062292 33 1 0 -0.314018 1.082029 1.108763 34 1 0 -1.736511 0.429520 1.952978 35 1 0 -0.160768 -2.178945 -1.666567 36 1 0 -1.815340 -2.714748 -1.307434 37 1 0 -0.436311 -3.526764 -0.545861 38 1 0 -1.013355 1.183827 -1.365615 39 1 0 -2.758273 0.035177 -2.532155 40 1 0 -5.982869 -1.277135 0.984405 41 1 0 -5.163864 -0.271752 -3.113456 42 1 0 -3.614336 2.120781 2.212627 43 1 0 3.102976 -1.306457 3.217970 44 1 0 -2.867329 4.390596 -1.200770 45 1 0 5.153023 -1.174165 2.194776 46 1 0 3.064959 0.097362 -1.336559 47 1 0 7.281090 -0.447547 1.210419 48 1 0 5.211019 0.819513 -2.343259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599513 4.266339 6.292765 0.000000 5 N 5.073834 3.507966 6.083205 2.957139 0.000000 6 N 2.560102 5.326277 8.705930 3.094878 4.811658 7 N 5.960385 4.644524 6.400444 2.824262 1.353483 8 N 7.159509 4.716045 5.975888 4.772982 2.188156 9 N 9.347888 12.814680 15.748738 9.487323 11.060623 10 C 3.850952 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372676 2.392383 3.829940 12 C 3.663080 2.941146 6.368442 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920808 4.113515 6.398387 2.824420 5.019545 15 C 1.744963 4.151473 7.839283 3.014373 4.312151 16 C 5.234451 1.352176 3.588390 3.734436 3.370175 17 C 6.251620 3.613560 3.610532 2.746043 3.612316 18 C 2.534284 6.247413 9.963240 4.362912 5.657010 19 C 6.542916 2.333184 2.343834 4.864741 4.395557 20 C 7.400457 4.108158 2.353839 4.134006 4.585647 21 C 5.943240 3.578994 5.813056 4.189307 1.340436 22 C 1.715500 6.006894 10.147410 5.111007 5.868547 23 C 7.498073 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622508 11.116113 5.149082 6.608045 25 C 7.097778 5.190460 6.301244 4.032670 2.089301 26 C 4.705410 8.724549 12.423110 6.530797 7.790333 27 C 4.969008 8.021635 11.040079 4.836445 6.610990 28 C 6.079410 9.992882 13.521962 7.446840 8.796373 29 C 6.287237 9.382874 12.256991 6.008542 7.766949 30 C 6.759308 10.289111 13.447379 7.223406 8.786661 31 C 8.190311 11.682035 14.707979 8.451897 10.025018 32 H 2.775149 2.359051 6.080662 3.304544 4.075626 33 H 3.334001 3.904389 7.419088 2.568971 2.075254 34 H 3.346761 2.317679 6.385990 3.352949 2.059645 35 H 4.388147 4.965062 6.944434 2.535066 5.202780 36 H 4.787433 3.922628 5.467329 3.117149 5.151434 37 H 3.827417 4.627296 7.092538 3.850668 5.928582 38 H 5.212761 4.584437 6.350304 0.972474 2.488643 39 H 6.458872 4.491710 4.493266 2.328814 3.846635 40 H 6.949297 2.570414 2.608443 5.836263 5.086035 41 H 8.353299 5.191075 2.597685 4.752874 5.390985 42 H 5.823625 3.155199 5.824977 4.845577 2.127998 43 H 2.452358 6.816057 11.106180 6.150557 6.684050 44 H 8.043690 6.192463 6.756512 4.633354 3.130160 45 H 4.439003 8.714939 12.667343 7.041119 8.082567 46 H 4.898492 7.388305 10.112011 3.882950 5.893195 47 H 6.779919 10.859144 14.518442 8.493554 9.732780 48 H 7.108313 9.846451 12.367451 6.149172 8.028171 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.980647 2.254749 0.000000 9 N 7.612670 10.699663 12.769931 0.000000 10 C 3.203699 2.980866 4.424129 10.335174 0.000000 11 C 2.491527 4.471245 5.864766 10.046490 1.558355 12 C 3.552047 2.430273 3.603374 10.355100 1.549004 13 C 4.652372 3.361864 4.203457 11.780947 1.536038 14 C 3.034614 5.407080 6.926127 10.128291 2.553861 15 C 1.297494 4.929508 6.487947 8.869690 2.547054 16 C 5.509598 4.206067 4.390736 12.886542 2.574251 17 C 5.475981 3.643511 4.509007 12.168149 2.548477 18 C 1.379310 6.027476 7.803344 6.864806 4.411486 19 C 6.842472 5.100135 4.861004 14.184855 3.864185 20 C 6.815486 4.634040 4.966975 13.524322 3.842718 21 C 6.049914 2.199939 1.323682 12.302887 3.533978 22 C 2.314204 6.502484 7.985698 7.765995 4.791802 23 C 7.380763 5.253298 5.111305 14.450155 4.328392 24 C 2.458302 6.739503 8.670741 5.389313 5.516478 25 C 6.441064 1.321873 1.355381 11.804523 4.085040 26 C 3.736075 7.975138 9.822368 4.831795 6.819243 27 C 2.841588 6.463010 8.567639 4.832244 5.547721 28 C 4.873931 8.822152 10.749078 3.509357 7.912665 29 C 4.224173 7.477044 9.611371 3.509702 6.841983 30 C 5.069769 8.600985 10.653741 2.595168 7.923345 31 C 6.470883 9.732130 11.800526 1.160012 9.244874 32 H 3.327989 4.960922 5.978874 10.940286 2.140712 33 H 2.964862 2.720528 4.198848 9.370270 2.164794 34 H 3.992192 3.305066 3.917075 10.999660 2.197762 35 H 2.808720 5.334818 7.110644 9.347844 2.830130 36 H 4.068726 5.512466 6.830432 11.092189 2.771374 37 H 3.274939 6.411612 7.883675 10.194425 3.500355 38 H 3.769811 1.992222 4.082012 9.654129 1.934946 39 H 5.247360 3.538590 4.824870 11.464485 2.713655 40 H 7.577934 5.923264 5.389231 15.027889 4.725702 41 H 7.554951 5.217143 5.567865 13.930191 4.711450 42 H 6.376053 3.227750 2.152911 12.899012 3.925119 43 H 3.356780 7.350622 8.733153 7.730563 5.807938 44 H 7.162082 2.101104 2.150446 12.003047 4.923932 45 H 4.091015 8.431500 10.132221 5.633758 7.126285 46 H 2.472866 5.647932 7.818959 5.649816 4.745271 47 H 5.836530 9.803138 11.670647 3.492224 8.900451 48 H 4.856595 7.561714 9.750213 3.492464 7.155082 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836904 4.492093 17 C 3.567527 3.638140 1.394850 3.628834 4.912950 18 C 3.672840 4.412561 5.890417 4.293328 2.217687 19 C 4.447605 4.387823 2.448954 4.860083 5.831907 20 C 4.745064 4.797679 2.438531 4.689776 6.168928 21 C 4.829898 2.528359 3.456526 6.032872 5.414467 22 C 3.915445 4.551712 6.182254 4.770526 2.436298 23 C 5.075604 5.073072 2.792453 5.193313 6.529552 24 C 4.941178 5.524717 7.021460 5.352913 3.586028 25 C 5.612396 3.475240 4.082850 6.531307 6.171835 26 C 6.160100 6.704146 8.326893 6.588557 4.722485 27 C 5.226343 5.711786 7.009536 5.442707 4.126749 28 C 7.354071 7.817998 9.424767 7.674233 5.972525 29 C 6.587743 6.982284 8.278091 6.710608 5.511432 30 C 7.538602 7.939863 9.404345 7.728050 6.302940 31 C 8.919309 9.263564 10.706113 9.042053 7.720026 32 H 1.093349 2.820124 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863068 4.224716 3.073238 35 H 2.167668 4.191980 3.541151 1.090550 2.755885 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092470 2.726263 38 H 3.224551 2.424406 2.713392 3.781108 3.754940 39 H 3.755491 3.879916 2.130492 3.635165 4.939398 40 H 5.160323 5.068084 3.424301 5.640299 6.474511 41 H 5.626249 5.705576 3.422498 5.392878 7.024642 42 H 4.988227 2.864107 3.753029 6.272152 5.569768 43 H 4.950271 5.422286 7.181830 5.813750 3.495924 44 H 6.467464 4.458351 4.880808 7.254571 7.021089 45 H 6.338476 6.921594 8.607566 6.861601 4.845858 46 H 4.583634 5.064727 6.148603 4.728561 3.726976 47 H 8.289280 8.743615 10.415966 8.629984 6.866000 48 H 7.054997 7.381884 8.513964 7.065291 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796948 0.000000 19 C 1.383873 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513236 4.145816 6.840019 4.232426 4.778908 22 C 6.655877 7.280911 1.367531 8.011356 8.551164 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900956 7.770103 1.475710 9.254444 9.142933 25 C 4.685388 4.171404 7.312130 5.296736 4.834337 26 C 9.124466 9.134624 2.509990 10.489719 10.501863 27 C 8.074401 7.529739 2.484105 9.380806 8.907820 28 C 10.313883 10.123489 3.780463 11.671812 11.503574 29 C 9.393266 8.695336 3.763726 10.681441 10.061750 30 C 10.435619 9.928700 4.269673 11.760281 11.305889 31 C 11.783395 11.148101 5.704806 13.093032 12.514817 32 H 2.751404 3.851859 4.310039 3.981759 4.822123 33 H 4.138311 4.472212 3.620789 5.461272 5.724146 34 H 2.923602 4.159669 4.700308 4.202387 5.157166 35 H 4.563399 3.834235 4.110421 5.585232 4.990116 36 H 3.374225 3.007340 5.356603 4.161306 3.855838 37 H 4.556250 4.632458 4.321522 5.524839 5.586081 38 H 3.997419 2.871698 4.913514 5.045305 4.186115 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414575 4.632661 7.091772 4.060841 5.146098 43 H 7.573210 8.317969 2.212405 8.918438 9.575400 44 H 5.569848 4.710407 8.037830 6.064793 5.264540 45 H 9.262240 9.535612 2.740300 10.628127 10.875714 46 H 7.297619 6.559058 2.673466 8.561846 7.928768 47 H 11.253144 11.158437 4.654718 12.618735 12.536242 48 H 9.718684 8.766115 4.630886 10.953000 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888674 0.000000 23 C 4.793292 8.844616 0.000000 24 C 7.844278 2.537824 9.783696 0.000000 25 C 2.091393 7.716388 5.337610 8.016557 0.000000 26 C 8.970004 3.031379 11.090905 1.400558 9.219889 27 C 7.913440 3.763512 9.722089 1.400302 7.723943 28 C 10.000704 4.411473 12.189547 2.421720 10.039187 29 C 9.061441 4.946473 10.952492 2.422072 8.679474 30 C 10.042819 5.207785 12.128155 2.794146 9.795073 31 C 11.274947 6.618958 13.399873 4.229301 10.875833 32 H 4.832797 4.220994 4.847028 5.694017 5.970494 33 H 3.238773 3.841954 6.110400 4.618997 3.884620 34 H 2.644440 4.520546 5.145938 5.959098 4.136296 35 H 6.343663 4.880914 5.734606 4.919099 6.513717 36 H 6.019746 5.791722 4.337021 6.413602 6.495820 37 H 6.910565 4.656835 5.955435 5.393370 7.551928 38 H 3.704343 5.656436 5.086930 5.589528 3.184000 39 H 4.594731 7.261951 3.369083 7.390198 4.181242 40 H 4.723391 8.516570 2.161418 9.974069 6.027755 41 H 5.582943 9.420941 2.144300 9.812211 5.307582 42 H 1.080323 6.936714 4.875479 8.215101 3.150750 43 H 7.627737 1.079889 9.814902 2.942622 8.521011 44 H 3.135670 8.553278 5.900984 8.606391 1.080418 45 H 9.185481 2.744348 11.344476 2.162237 9.660133 46 H 7.223636 4.025709 8.807941 2.146646 6.914938 47 H 10.900795 5.074524 13.184994 3.404342 11.001714 48 H 9.328891 5.884773 11.093803 3.405026 8.709040 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149694 8.073706 7.528164 8.391181 33 H 5.758952 4.830432 6.833883 6.069172 6.967555 34 H 7.025200 6.364605 8.232636 7.674799 8.519452 35 H 6.212844 4.763104 7.164322 5.943696 7.049506 36 H 7.669942 6.423735 8.739157 7.662475 8.737036 37 H 6.492269 5.654905 7.606787 6.901521 7.786405 38 H 6.949011 5.179088 7.790951 6.255639 7.490792 39 H 8.783243 6.971793 9.664347 8.044717 9.337188 40 H 11.151320 10.208008 12.382148 11.535905 12.559324 41 H 11.193961 9.449623 12.122897 10.524917 11.819776 42 H 9.272485 8.450226 10.385336 9.655807 10.560116 43 H 2.929257 4.299327 4.257652 5.299989 5.282686 44 H 9.813504 8.163218 10.525535 8.999674 10.154550 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282023 3.310861 0.000000 34 H 9.883806 2.593222 1.778188 0.000000 35 H 8.298846 3.058448 4.284844 4.731613 0.000000 36 H 10.024768 2.492397 4.744206 4.530223 1.775857 37 H 9.105284 2.474201 4.898337 4.856635 1.774408 38 H 8.657909 4.034869 2.573322 3.479224 3.482200 39 H 10.487608 4.308069 4.508500 4.616917 3.521166 40 H 13.918794 4.511529 6.141417 4.677859 6.460478 41 H 12.965134 5.798273 6.571215 6.156890 5.546336 42 H 11.840461 4.756657 3.631752 2.540474 6.742620 43 H 6.622561 5.156266 4.672200 5.294757 5.939020 44 H 11.140165 6.907512 4.774931 5.187967 7.120485 45 H 4.583584 6.827929 6.013183 7.077849 6.644993 46 H 4.597191 5.590506 4.285633 5.829708 3.961792 47 H 2.675919 8.947396 7.748264 9.090532 8.164315 48 H 2.675821 8.060441 6.520076 8.177892 6.189083 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816082 0.000000 39 H 3.154544 4.693005 2.392687 0.000000 40 H 4.968658 6.177933 6.022873 4.948371 0.000000 41 H 4.521344 6.287878 4.732904 2.493789 4.298143 42 H 6.245763 7.043001 4.521814 5.253146 4.320221 43 H 6.830255 5.623410 6.644919 8.319745 9.356401 44 H 7.183590 8.308029 3.707797 4.555673 6.826768 45 H 7.949651 6.654808 7.500716 9.294891 11.201950 46 H 5.632595 5.100822 4.220652 5.945028 9.441362 47 H 9.706947 8.492608 8.837147 10.725144 13.291799 48 H 7.933073 7.349361 6.311208 8.010024 11.864755 41 42 43 44 45 41 H 0.000000 42 H 6.040895 0.000000 43 H 10.464139 7.607821 0.000000 44 H 5.538044 4.166697 9.360887 0.000000 45 H 11.637432 9.366086 2.295021 10.335490 0.000000 46 H 8.426574 7.829683 4.766118 7.324094 4.295010 47 H 13.175875 11.238818 4.714301 11.498342 2.454711 48 H 10.460509 10.016800 6.315921 8.906044 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560452069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8139307172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000554 -0.000003525 -0.000002362 2 9 0.000000408 -0.000002322 -0.000000375 3 9 -0.000000450 0.000002047 0.000000453 4 8 -0.000000336 0.000001781 0.000000553 5 7 0.000000131 -0.000000904 0.000003454 6 7 -0.000000045 -0.000000466 -0.000001589 7 7 0.000000024 0.000000608 0.000004273 8 7 0.000000253 -0.000000820 0.000005667 9 7 -0.000000426 0.000001923 -0.000000587 10 6 -0.000000067 0.000000185 0.000000292 11 6 0.000000045 -0.000000395 -0.000001777 12 6 0.000000253 -0.000001328 0.000001450 13 6 -0.000000165 0.000000649 0.000000344 14 6 -0.000000296 0.000001189 -0.000003105 15 6 0.000000227 -0.000001238 -0.000001960 16 6 0.000000276 -0.000000511 -0.000000111 17 6 -0.000000451 0.000002461 0.000000568 18 6 0.000000304 -0.000001485 -0.000001754 19 6 -0.000000133 -0.000000164 -0.000000082 20 6 -0.000000460 0.000002929 0.000000669 21 6 0.000000505 -0.000001827 0.000004302 22 6 0.000000563 -0.000003348 -0.000002230 23 6 -0.000000146 0.000001587 0.000000614 24 6 0.000000100 -0.000000848 -0.000001631 25 6 0.000000044 0.000000695 0.000005651 26 6 0.000000271 -0.000001759 -0.000002123 27 6 -0.000000181 0.000000889 -0.000000827 28 6 0.000000119 -0.000001093 -0.000001897 29 6 -0.000000268 0.000001607 -0.000000554 30 6 -0.000000160 0.000000591 -0.000001047 31 6 -0.000000154 0.000001424 -0.000000869 32 1 0.000000203 -0.000001452 -0.000002172 33 1 0.000000300 -0.000001505 0.000001635 34 1 0.000000476 -0.000002593 0.000001094 35 1 -0.000000464 0.000002205 -0.000002757 36 1 -0.000000400 0.000001770 -0.000003111 37 1 -0.000000219 0.000000701 -0.000004528 38 1 -0.000000226 0.000001829 0.000001952 39 1 -0.000000583 0.000003461 0.000000845 40 1 0.000000242 -0.000001184 -0.000000154 41 1 -0.000000751 0.000004307 0.000000987 42 1 0.000000552 -0.000002906 0.000003850 43 1 0.000000749 -0.000004457 -0.000002390 44 1 -0.000000160 0.000001673 0.000006708 45 1 0.000000495 -0.000003158 -0.000002653 46 1 -0.000000308 0.000001684 -0.000000480 47 1 0.000000282 -0.000001882 -0.000002216 48 1 -0.000000524 0.000002972 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 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 18 82 DE= -4.55D-12 DEPred=-4.12D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00163 0.00308 0.00359 0.00487 0.00617 Eigenvalues --- 0.00900 0.00962 0.01178 0.01476 0.01495 Eigenvalues --- 0.01722 0.01877 0.01957 0.02097 0.02106 Eigenvalues --- 0.02147 0.02163 0.02175 0.02197 0.02205 Eigenvalues --- 0.02212 0.02215 0.02235 0.02250 0.02258 Eigenvalues --- 0.02275 0.02286 0.02300 0.02343 0.02496 Eigenvalues --- 0.02517 0.02701 0.02930 0.03177 0.03958 Eigenvalues --- 0.04959 0.05191 0.05262 0.05584 0.05610 Eigenvalues --- 0.05690 0.06033 0.06410 0.06546 0.07168 Eigenvalues --- 0.07794 0.08222 0.08548 0.09318 0.12221 Eigenvalues --- 0.14180 0.15326 0.15495 0.15877 0.15985 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16029 0.16071 0.16147 0.16453 0.17063 Eigenvalues --- 0.17566 0.19652 0.20940 0.21916 0.22167 Eigenvalues --- 0.22720 0.22848 0.23291 0.23872 0.24076 Eigenvalues --- 0.24209 0.24740 0.24867 0.25003 0.25170 Eigenvalues --- 0.25257 0.25848 0.26260 0.26629 0.27347 Eigenvalues --- 0.28643 0.29266 0.29762 0.30444 0.32004 Eigenvalues --- 0.32423 0.32619 0.33630 0.34510 0.34517 Eigenvalues --- 0.34605 0.34657 0.34850 0.35004 0.35180 Eigenvalues --- 0.35459 0.35488 0.35555 0.35601 0.35646 Eigenvalues --- 0.35721 0.35809 0.36014 0.36059 0.36173 Eigenvalues --- 0.36449 0.40078 0.41650 0.42108 0.42615 Eigenvalues --- 0.43071 0.43636 0.44016 0.45951 0.46388 Eigenvalues --- 0.46639 0.46872 0.47563 0.47774 0.47844 Eigenvalues --- 0.48509 0.49040 0.49442 0.50575 0.52163 Eigenvalues --- 0.52457 0.53519 0.55154 0.56437 0.61436 Eigenvalues --- 0.64448 0.66124 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.67956202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90746 0.09254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -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 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.175560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700303 2.596325 2 9 0 -3.549656 -1.001977 1.765926 3 9 0 -6.991697 -0.957346 -1.399708 4 8 0 -0.814812 0.237164 -1.265049 5 7 0 -2.120094 2.019277 0.700905 6 7 0 1.556019 -1.052323 0.249756 7 7 0 -1.849513 2.725927 -0.421303 8 7 0 -3.659702 3.572207 0.623168 9 7 0 8.633974 0.988809 -1.670944 10 6 0 -1.514322 -0.222085 -0.134167 11 6 0 -0.878582 -1.580396 0.289269 12 6 0 -1.368048 0.817732 1.004603 13 6 0 -2.998792 -0.433057 -0.467714 14 6 0 -0.819065 -2.561689 -0.885883 15 6 0 0.489748 -1.407753 0.898005 16 6 0 -3.943011 -0.807260 0.486966 17 6 0 -3.470921 -0.246542 -1.766911 18 6 0 2.659369 -0.983867 1.074637 19 6 0 -5.286036 -0.989767 0.207535 20 6 0 -4.810017 -0.418973 -2.100411 21 6 0 -3.204841 2.529829 1.300431 22 6 0 2.418029 -1.299679 2.383132 23 6 0 -5.695237 -0.787688 -1.101128 24 6 0 3.954491 -0.573914 0.498165 25 6 0 -2.799894 3.644690 -0.422076 26 6 0 5.152635 -0.726745 1.207147 27 6 0 3.991139 -0.017063 -0.786132 28 6 0 6.358191 -0.324441 0.655379 29 6 0 5.191269 0.386744 -1.349522 30 6 0 6.380405 0.235391 -0.627543 31 6 0 7.626692 0.651769 -1.204665 32 1 0 -1.529847 -1.997154 1.062302 33 1 0 -0.314023 1.082033 1.108772 34 1 0 -1.736520 0.429524 1.952982 35 1 0 -0.160771 -2.178946 -1.666560 36 1 0 -1.815342 -2.714749 -1.307421 37 1 0 -0.436310 -3.526763 -0.545849 38 1 0 -1.013348 1.183831 -1.365607 39 1 0 -2.758271 0.035186 -2.532150 40 1 0 -5.982868 -1.277147 0.984400 41 1 0 -5.163860 -0.271746 -3.113456 42 1 0 -3.614362 2.120773 2.212606 43 1 0 3.102982 -1.306454 3.217970 44 1 0 -2.867319 4.390597 -1.200779 45 1 0 5.153030 -1.174196 2.194760 46 1 0 3.064955 0.097392 -1.336545 47 1 0 7.281097 -0.447579 1.210400 48 1 0 5.211013 0.819542 -2.343248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599512 4.266339 6.292765 0.000000 5 N 5.073838 3.507975 6.083204 2.957138 0.000000 6 N 2.560102 5.326276 8.705929 3.094875 4.811660 7 N 5.960384 4.644536 6.400455 2.824262 1.353484 8 N 7.159517 4.716053 5.975873 4.772973 2.188156 9 N 9.347887 12.814684 15.748735 9.487322 11.060629 10 C 3.850953 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106399 6.372676 2.392383 3.829940 12 C 3.663084 2.941149 6.368440 2.407166 1.449661 13 C 5.014994 2.369867 4.133616 2.419650 2.855123 14 C 3.920807 4.113504 6.398383 2.824422 5.019544 15 C 1.744963 4.151473 7.839284 3.014371 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370179 17 C 6.251623 3.613560 3.610532 2.746043 3.612311 18 C 2.534283 6.247415 9.963240 4.362910 5.657015 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585642 21 C 5.943251 3.578999 5.813039 4.189300 1.340436 22 C 1.715500 6.006899 10.147414 5.111005 5.868554 23 C 7.498078 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622511 11.116113 5.149080 6.608051 25 C 7.097780 5.190472 6.301247 4.032665 2.089301 26 C 4.705410 8.724555 12.423110 6.530797 7.790347 27 C 4.969008 8.021635 11.040076 4.836441 6.610985 28 C 6.079410 9.992887 13.521962 7.446840 8.796386 29 C 6.287236 9.382874 12.256988 6.008538 7.766946 30 C 6.759308 10.289114 13.447377 7.223404 8.786666 31 C 8.190311 11.682038 14.707976 8.451895 10.025024 32 H 2.775149 2.359044 6.080665 3.304545 4.075625 33 H 3.334002 3.904390 7.419087 2.568972 2.075253 34 H 3.346770 2.317681 6.385986 3.352949 2.059646 35 H 4.388147 4.965053 6.944426 2.535067 5.202779 36 H 4.787432 3.922613 5.467324 3.117154 5.151433 37 H 3.827415 4.627285 7.092536 3.850670 5.928582 38 H 5.212756 4.584441 6.350311 0.972474 2.488640 39 H 6.458875 4.491709 4.493266 2.328813 3.846626 40 H 6.949301 2.570413 2.608444 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752874 5.390978 42 H 5.823641 3.155198 5.824948 4.845570 2.127998 43 H 2.452358 6.816064 11.106185 6.150555 6.684058 44 H 8.043690 6.192477 6.756520 4.633349 3.130160 45 H 4.439003 8.714946 12.667344 7.041119 8.082587 46 H 4.898491 7.388302 10.112008 3.882942 5.893181 47 H 6.779919 10.859151 14.518442 8.493555 9.732798 48 H 7.108312 9.846449 12.367446 6.149167 8.028161 6 7 8 9 10 6 N 0.000000 7 N 5.130609 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612670 10.699658 12.769940 0.000000 10 C 3.203699 2.980868 4.424123 10.335175 0.000000 11 C 2.491527 4.471246 5.864761 10.046490 1.558355 12 C 3.552052 2.430273 3.603374 10.355108 1.549004 13 C 4.652371 3.361871 4.203447 11.780946 1.536038 14 C 3.034615 5.407082 6.926119 10.128292 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509597 4.206079 4.390734 12.886543 2.574251 17 C 5.475980 3.643515 4.508987 12.168146 2.548477 18 C 1.379310 6.027473 7.803351 6.864806 4.411487 19 C 6.842472 5.100148 4.860999 14.184855 3.864185 20 C 6.815485 4.634046 4.966953 13.524318 3.842718 21 C 6.049919 2.199939 1.323682 12.302900 3.533972 22 C 2.314204 6.502482 7.985710 7.765995 4.791804 23 C 7.380762 5.253308 5.111290 14.450153 4.328392 24 C 2.458302 6.739499 8.670749 5.389313 5.516479 25 C 6.441061 1.321873 1.355381 11.804520 4.085038 26 C 3.736074 7.975141 9.822388 4.831795 6.819247 27 C 2.841590 6.462995 8.567633 4.832244 5.547719 28 C 4.873930 8.822154 10.749097 3.509357 7.912668 29 C 4.224174 7.477031 9.611367 3.509702 6.841982 30 C 5.069769 8.600980 10.653749 2.595168 7.923346 31 C 6.470883 9.732125 11.800534 1.160012 9.244875 32 H 3.327989 4.960924 5.978871 10.940286 2.140712 33 H 2.964868 2.720524 4.198850 9.370281 2.164795 34 H 3.992200 3.305066 3.917076 10.999671 2.197761 35 H 2.808721 5.334819 7.110635 9.347846 2.830129 36 H 4.068727 5.512471 6.830421 11.092190 2.771374 37 H 3.274938 6.411613 7.883668 10.194424 3.500355 38 H 3.769805 1.992221 4.082004 9.654123 1.934946 39 H 5.247359 3.538588 4.824845 11.464480 2.713655 40 H 7.577933 5.923278 5.389232 15.027890 4.725701 41 H 7.554951 5.217147 5.567838 13.930185 4.711450 42 H 6.376062 3.227751 2.152911 12.899032 3.925111 43 H 3.356780 7.350620 8.733168 7.730562 5.807940 44 H 7.162077 2.101104 2.150446 12.003039 4.923931 45 H 4.091012 8.431510 10.132250 5.633758 7.126289 46 H 2.472870 5.647908 7.818940 5.649815 4.745267 47 H 5.836529 9.803145 11.670673 3.492224 8.900455 48 H 4.856597 7.561694 9.750199 3.492463 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836896 4.492093 17 C 3.567529 3.638138 1.394850 3.628837 4.912951 18 C 3.672840 4.412568 5.890418 4.293328 2.217687 19 C 4.447603 4.387824 2.448954 4.860075 5.831908 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829894 2.528359 3.456514 6.032864 5.414470 22 C 3.915445 4.551720 6.182257 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524725 7.021460 5.352913 3.586028 25 C 5.612394 3.475239 4.082850 6.531304 6.171834 26 C 6.160098 6.704159 8.326895 6.588551 4.722484 27 C 5.226345 5.711786 7.009534 5.442714 4.126750 28 C 7.354070 7.818011 9.424768 7.674228 5.972525 29 C 6.587744 6.982285 8.278089 6.710614 5.511433 30 C 7.538602 7.939871 9.404344 7.728050 6.302940 31 C 8.919310 9.263572 10.706112 9.042054 7.720027 32 H 1.093349 2.820122 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073245 35 H 2.167668 4.191981 3.541146 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781110 3.754935 39 H 3.755495 3.879913 2.130492 3.635172 4.939399 40 H 5.160320 5.068085 3.424301 5.640290 6.474511 41 H 5.626252 5.705573 3.422498 5.392881 7.024644 42 H 4.988223 2.864107 3.753011 6.272142 5.569775 43 H 4.950271 5.422294 7.181833 5.813749 3.495925 44 H 6.467463 4.458350 4.880811 7.254570 7.021086 45 H 6.338473 6.921612 8.607569 6.861590 4.845856 46 H 4.583638 5.064720 6.148599 4.728575 3.726978 47 H 8.289278 8.743631 10.415968 8.629976 6.865999 48 H 7.055000 7.381881 8.513961 7.065301 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796948 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513230 4.145796 6.840030 4.232417 4.778886 22 C 6.655881 7.280913 1.367531 8.011360 8.551166 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900957 7.770102 1.475710 9.254444 9.142932 25 C 4.685396 4.171396 7.312130 5.296745 4.834331 26 C 9.124469 9.134623 2.509989 10.489722 10.501862 27 C 8.074399 7.529736 2.484105 9.380805 8.907817 28 C 10.313886 10.123488 3.780463 11.671814 11.503573 29 C 9.393264 8.695333 3.763726 10.681439 10.061746 30 C 10.435620 9.928698 4.269673 11.760281 11.305886 31 C 11.783396 11.148098 5.704806 13.093032 12.514814 32 H 2.751403 3.851864 4.310039 3.981760 4.822128 33 H 4.138312 4.472211 3.620797 5.461272 5.724144 34 H 2.923601 4.159665 4.700320 4.202384 5.157162 35 H 4.563391 3.834233 4.110422 5.585223 4.990112 36 H 3.374214 3.007345 5.356603 4.161295 3.855840 37 H 4.556243 4.632462 4.321519 5.524833 5.586083 38 H 3.997423 2.871703 4.913507 5.045311 4.186121 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414560 4.632636 7.091789 4.060820 5.146068 43 H 7.573216 8.317972 2.212404 8.918443 9.575403 44 H 5.569858 4.710403 8.037827 6.064805 5.264540 45 H 9.262244 9.535613 2.740300 10.628131 10.875714 46 H 7.297615 6.559053 2.673466 8.561843 7.928764 47 H 11.253148 11.158436 4.654718 12.618738 12.536240 48 H 9.718681 8.766110 4.630886 10.952997 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793275 8.844619 0.000000 24 C 7.844290 2.537824 9.783695 0.000000 25 C 2.091393 7.716391 5.337612 8.016557 0.000000 26 C 8.970027 3.031380 11.090906 1.400558 9.219898 27 C 7.913439 3.763510 9.722086 1.400302 7.723930 28 C 10.000726 4.411473 12.189547 2.421720 10.039194 29 C 9.061442 4.946472 10.952489 2.422072 8.679462 30 C 10.042831 5.207785 12.128153 2.794146 9.795071 31 C 11.274959 6.618958 13.399871 4.229301 10.875831 32 H 4.832793 4.220994 4.847031 5.694017 5.970494 33 H 3.238777 3.841959 6.110399 4.619006 3.884618 34 H 2.644442 4.520559 5.145934 5.959109 4.136297 35 H 6.343655 4.880914 5.734599 4.919100 6.513712 36 H 6.019735 5.791721 4.337016 6.413602 6.495818 37 H 6.910559 4.656832 5.955432 5.393368 7.551926 38 H 3.704336 5.656431 5.086936 5.589521 3.183995 39 H 4.594709 7.261952 3.369083 7.390195 4.181228 40 H 4.723386 8.516574 2.161418 9.974070 6.027767 41 H 5.582918 9.420943 2.144300 9.812209 5.307573 42 H 1.080323 6.936737 4.875451 8.215119 3.150750 43 H 7.627756 1.079889 9.814906 2.942622 8.521015 44 H 3.135670 8.553278 5.900991 8.606386 1.080418 45 H 9.185512 2.744350 11.344477 2.162237 9.660149 46 H 7.223623 4.025707 8.807937 2.146646 6.914913 47 H 10.900824 5.074525 13.184995 3.404342 11.001728 48 H 9.328884 5.884771 11.093798 3.405026 8.709018 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073704 7.528165 8.391181 33 H 5.758968 4.830434 6.833899 6.069175 6.967565 34 H 7.025218 6.364609 8.232653 7.674804 8.519464 35 H 6.212839 4.763113 7.164318 5.943704 7.049508 36 H 7.669936 6.423743 8.739153 7.662482 8.737037 37 H 6.492258 5.654913 7.606778 6.901527 7.786404 38 H 6.949008 5.179076 7.790947 6.255628 7.490785 39 H 8.783241 6.971789 9.664344 8.044712 9.337184 40 H 11.151323 10.208007 12.382150 11.535904 12.559325 41 H 11.193959 9.449619 12.122894 10.524912 11.819772 42 H 9.272516 8.450231 10.385367 9.655814 10.560136 43 H 2.929258 4.299324 4.257653 5.299986 5.282685 44 H 9.813509 8.163200 10.525537 8.999656 10.154542 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282033 3.310858 0.000000 34 H 9.883818 2.593220 1.778188 0.000000 35 H 8.298848 3.058448 4.284849 4.731615 0.000000 36 H 10.024769 2.492396 4.744207 4.530220 1.775857 37 H 9.105283 2.474202 4.898339 4.856635 1.774408 38 H 8.657903 4.034870 2.573319 3.479222 3.482201 39 H 10.487604 4.308076 4.508498 4.616913 3.521169 40 H 13.918795 4.511527 6.141417 4.677857 6.460468 41 H 12.965129 5.798279 6.571213 6.156885 5.546334 42 H 11.840481 4.756651 3.631758 2.540476 6.742610 43 H 6.622559 5.156266 4.672206 5.294770 5.939020 44 H 11.140157 6.907513 4.774929 5.187968 7.120481 45 H 4.583585 6.827925 6.013203 7.077872 6.644983 46 H 4.597191 5.590510 4.285626 5.829705 3.961809 47 H 2.675919 8.947394 7.748283 9.090553 8.164308 48 H 2.675821 8.060444 6.520075 8.177892 6.189096 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154555 4.693013 2.392690 0.000000 40 H 4.968644 6.177924 6.022879 4.948371 0.000000 41 H 4.521350 6.287883 4.732909 2.493789 4.298143 42 H 6.245746 7.042993 4.521807 5.253121 4.320205 43 H 6.830254 5.623406 6.644913 8.319746 9.356408 44 H 7.183591 8.308028 3.707793 4.555661 6.826784 45 H 7.949640 6.654790 7.500715 9.294889 11.201955 46 H 5.632609 5.100839 4.220634 5.945023 9.441358 47 H 9.706940 8.492594 8.837145 10.725141 13.291803 48 H 7.933084 7.349372 6.311194 8.010018 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464141 7.607848 0.000000 44 H 5.538039 4.166698 9.360888 0.000000 45 H 11.637431 9.366125 2.295027 10.335502 0.000000 46 H 8.426569 7.829675 4.766114 7.324064 4.295010 47 H 13.175872 11.238856 4.714303 11.498351 2.454711 48 H 10.460504 10.016799 6.315917 8.906016 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560571125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8139426042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2117 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3339 2794. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000575 -0.000003573 -0.000002350 2 9 0.000000411 -0.000002299 -0.000000348 3 9 -0.000000305 0.000002060 0.000000516 4 8 -0.000000262 0.000001635 0.000000657 5 7 0.000000238 -0.000000927 0.000003347 6 7 0.000000107 -0.000000392 -0.000001666 7 7 0.000000000 0.000000636 0.000003947 8 7 0.000000479 -0.000000841 0.000005871 9 7 -0.000000327 0.000001972 -0.000000612 10 6 0.000000040 0.000000159 0.000000106 11 6 0.000000019 -0.000000381 -0.000001828 12 6 0.000000350 -0.000001457 0.000001557 13 6 -0.000000058 0.000000731 0.000000220 14 6 -0.000000267 0.000001163 -0.000003143 15 6 0.000000155 -0.000001262 -0.000001847 16 6 0.000000031 -0.000000610 0.000000080 17 6 -0.000000482 0.000002451 0.000000532 18 6 0.000000256 -0.000001560 -0.000001835 19 6 0.000000007 -0.000000146 0.000000041 20 6 -0.000000507 0.000002919 0.000000745 21 6 0.000000123 -0.000001440 0.000004306 22 6 0.000000524 -0.000003293 -0.000002234 23 6 -0.000000294 0.000001628 0.000000335 24 6 0.000000100 -0.000000834 -0.000001579 25 6 -0.000000080 0.000000548 0.000005824 26 6 0.000000244 -0.000001776 -0.000002092 27 6 -0.000000176 0.000000872 -0.000000854 28 6 0.000000127 -0.000001070 -0.000001821 29 6 -0.000000259 0.000001590 -0.000000588 30 6 -0.000000073 0.000000655 -0.000001136 31 6 -0.000000369 0.000001323 -0.000000785 32 1 0.000000178 -0.000001407 -0.000002183 33 1 0.000000335 -0.000001502 0.000001657 34 1 0.000000456 -0.000002630 0.000001156 35 1 -0.000000447 0.000002221 -0.000002770 36 1 -0.000000384 0.000001778 -0.000003094 37 1 -0.000000224 0.000000718 -0.000004516 38 1 -0.000000319 0.000001865 0.000001961 39 1 -0.000000582 0.000003435 0.000000825 40 1 0.000000208 -0.000001172 -0.000000168 41 1 -0.000000729 0.000004292 0.000001005 42 1 0.000000634 -0.000002901 0.000003830 43 1 0.000000728 -0.000004445 -0.000002375 44 1 -0.000000135 0.000001638 0.000006707 45 1 0.000000498 -0.000003098 -0.000002677 46 1 -0.000000306 0.000001639 -0.000000495 47 1 0.000000285 -0.000001842 -0.000002200 48 1 -0.000000523 0.000002929 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000001846 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 0.000000069 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 9.55D-12 DEPred=-6.18D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00200 0.00309 0.00366 0.00484 0.00636 Eigenvalues --- 0.00893 0.00988 0.01165 0.01490 0.01514 Eigenvalues --- 0.01735 0.01871 0.01964 0.02099 0.02107 Eigenvalues --- 0.02147 0.02163 0.02175 0.02198 0.02205 Eigenvalues --- 0.02212 0.02215 0.02233 0.02250 0.02260 Eigenvalues --- 0.02275 0.02286 0.02302 0.02342 0.02487 Eigenvalues --- 0.02515 0.02689 0.02918 0.03158 0.03965 Eigenvalues --- 0.04969 0.05191 0.05247 0.05595 0.05611 Eigenvalues --- 0.05688 0.06047 0.06384 0.06531 0.07048 Eigenvalues --- 0.07853 0.08348 0.08503 0.09338 0.12220 Eigenvalues --- 0.14559 0.15300 0.15405 0.15913 0.15985 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16032 0.16083 0.16152 0.16448 0.17051 Eigenvalues --- 0.17632 0.19551 0.20448 0.21986 0.22163 Eigenvalues --- 0.22858 0.22983 0.23323 0.23945 0.24042 Eigenvalues --- 0.24254 0.24739 0.24874 0.25002 0.25175 Eigenvalues --- 0.25446 0.25857 0.26273 0.26685 0.27322 Eigenvalues --- 0.28602 0.29181 0.29740 0.30685 0.31998 Eigenvalues --- 0.32397 0.32721 0.33425 0.34516 0.34519 Eigenvalues --- 0.34610 0.34667 0.34788 0.34963 0.35200 Eigenvalues --- 0.35455 0.35489 0.35566 0.35617 0.35660 Eigenvalues --- 0.35740 0.35818 0.36021 0.36069 0.36183 Eigenvalues --- 0.36370 0.40061 0.41542 0.42123 0.42620 Eigenvalues --- 0.43119 0.43645 0.44230 0.46092 0.46237 Eigenvalues --- 0.46576 0.46840 0.47578 0.47818 0.47826 Eigenvalues --- 0.48576 0.49144 0.49723 0.50574 0.52322 Eigenvalues --- 0.52544 0.53548 0.55117 0.56448 0.61173 Eigenvalues --- 0.64266 0.65773 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.79542737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00208382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53444 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87425 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11080 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A72 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00001 0.00001 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00003 -0.00003 -2.84361 D6 -0.75781 -0.00000 0.00000 -0.00003 -0.00003 -0.75783 D7 1.35527 -0.00000 0.00000 -0.00002 -0.00002 1.35524 D8 3.03749 0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00002 0.00002 -1.02778 D11 1.05868 0.00000 0.00000 0.00001 0.00001 1.05869 D12 3.12169 0.00000 0.00000 0.00001 0.00001 3.12170 D13 1.97368 0.00000 0.00000 0.00001 0.00001 1.97369 D14 -2.22303 0.00000 0.00000 0.00001 0.00001 -2.22302 D15 -0.16002 0.00000 0.00000 0.00001 0.00001 -0.16001 D16 -0.01593 -0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02909 -0.00000 0.00000 0.00000 0.00000 -3.02909 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D21 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13783 D22 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 0.00000 0.00000 -0.92186 D31 1.25000 0.00000 0.00000 0.00000 0.00000 1.25000 D32 -2.98756 -0.00000 0.00000 0.00000 0.00000 -2.98756 D33 -2.99270 0.00000 0.00000 0.00001 0.00001 -2.99269 D34 -0.82084 0.00000 0.00000 0.00000 0.00000 -0.82083 D35 1.22479 0.00000 0.00000 0.00000 0.00000 1.22480 D36 1.17418 0.00000 0.00000 0.00000 0.00000 1.17418 D37 -2.93715 0.00000 0.00000 0.00000 0.00000 -2.93714 D38 -0.89152 -0.00000 0.00000 0.00000 0.00000 -0.89151 D39 1.22985 0.00000 0.00000 0.00001 0.00001 1.22986 D40 -0.85431 0.00000 0.00000 0.00001 0.00001 -0.85430 D41 -2.96154 0.00000 0.00000 0.00001 0.00001 -2.96152 D42 -2.99850 -0.00000 0.00000 0.00001 0.00001 -2.99850 D43 1.20052 -0.00000 0.00000 0.00001 0.00001 1.20053 D44 -0.90670 0.00000 0.00000 0.00001 0.00001 -0.90669 D45 -0.88825 0.00000 0.00000 0.00001 0.00001 -0.88824 D46 -2.97241 0.00000 0.00000 0.00001 0.00001 -2.97240 D47 1.20355 0.00000 0.00000 0.00001 0.00001 1.20356 D48 -3.07216 0.00000 0.00000 0.00001 0.00001 -3.07214 D49 0.06285 0.00000 0.00000 0.00002 0.00002 0.06287 D50 1.14811 -0.00000 0.00000 0.00001 0.00001 1.14812 D51 -2.00007 -0.00000 0.00000 0.00002 0.00002 -2.00006 D52 -0.97060 0.00000 0.00000 0.00001 0.00001 -0.97059 D53 2.16440 0.00000 0.00000 0.00002 0.00002 2.16442 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98386 -0.00000 0.00000 0.00001 0.00001 -0.98385 D56 -3.07146 -0.00000 0.00000 0.00001 0.00001 -3.07145 D57 -1.07271 0.00000 0.00000 0.00001 0.00001 -1.07270 D58 3.10805 0.00000 0.00000 0.00001 0.00001 3.10806 D59 1.02045 0.00000 0.00000 0.00001 0.00001 1.02046 D60 -3.12423 -0.00000 0.00000 0.00001 0.00001 -3.12422 D61 1.05654 -0.00000 0.00000 0.00001 0.00001 1.05655 D62 -1.03106 -0.00000 0.00000 0.00001 0.00001 -1.03105 D63 1.92986 -0.00000 0.00000 -0.00002 -0.00002 1.92984 D64 -1.22260 -0.00000 0.00000 -0.00001 -0.00001 -1.22261 D65 -2.17092 -0.00000 0.00000 -0.00001 -0.00001 -2.17093 D66 0.95981 0.00000 0.00000 -0.00001 -0.00001 0.95980 D67 -0.10487 -0.00000 0.00000 -0.00001 -0.00001 -0.10488 D68 3.02586 0.00000 0.00000 -0.00001 -0.00001 3.02585 D69 -0.00468 -0.00000 0.00000 0.00000 0.00000 -0.00468 D70 3.13075 -0.00000 0.00000 0.00000 0.00000 3.13076 D71 -3.13995 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 -0.00000 -0.00000 -3.13265 D74 0.01636 0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D77 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13720 D81 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00001 -0.00001 -3.12337 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92618 -0.00000 0.00000 -0.00008 -0.00008 -2.92626 D90 0.21703 -0.00000 0.00000 -0.00008 -0.00008 0.21695 D91 0.23004 -0.00000 0.00000 -0.00008 -0.00008 0.22996 D92 -2.90993 -0.00000 0.00000 -0.00009 -0.00009 -2.91002 D93 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00001 -0.00001 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.603367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763637 -1.700301 2.596314 2 9 0 -3.549664 -1.001961 1.765918 3 9 0 -6.991692 -0.957337 -1.399728 4 8 0 -0.814810 0.237183 -1.265046 5 7 0 -2.120097 2.019272 0.700937 6 7 0 1.556021 -1.052325 0.249747 7 7 0 -1.849542 2.725931 -0.421271 8 7 0 -3.659713 3.572197 0.623243 9 7 0 8.633982 0.988780 -1.670952 10 6 0 -1.514321 -0.222078 -0.134170 11 6 0 -0.878581 -1.580393 0.289252 12 6 0 -1.368044 0.817726 1.004613 13 6 0 -2.998790 -0.433048 -0.467721 14 6 0 -0.819058 -2.561673 -0.885911 15 6 0 0.489748 -1.407755 0.897993 16 6 0 -3.943015 -0.807248 0.486957 17 6 0 -3.470914 -0.246539 -1.766920 18 6 0 2.659368 -0.983866 1.074631 19 6 0 -5.286038 -0.989753 0.207521 20 6 0 -4.810009 -0.418969 -2.100425 21 6 0 -3.204834 2.529816 1.300488 22 6 0 2.418022 -1.299673 2.383127 23 6 0 -5.695234 -0.787679 -1.101145 24 6 0 3.954492 -0.573916 0.498162 25 6 0 -2.799926 3.644690 -0.422018 26 6 0 5.152624 -0.726652 1.207186 27 6 0 3.991155 -0.017165 -0.786178 28 6 0 6.358181 -0.324356 0.655417 29 6 0 5.191288 0.386633 -1.349571 30 6 0 6.380410 0.235374 -0.627549 31 6 0 7.626698 0.651745 -1.204673 32 1 0 -1.529849 -1.997160 1.062277 33 1 0 -0.314019 1.082028 1.108775 34 1 0 -1.736505 0.429505 1.952990 35 1 0 -0.160756 -2.178925 -1.666578 36 1 0 -1.815332 -2.714724 -1.307459 37 1 0 -0.436311 -3.526752 -0.545884 38 1 0 -1.013365 1.183846 -1.365604 39 1 0 -2.758261 0.035185 -2.532159 40 1 0 -5.982875 -1.277130 0.984383 41 1 0 -5.163847 -0.271746 -3.113473 42 1 0 -3.614333 2.120751 2.212669 43 1 0 3.102969 -1.306450 3.217969 44 1 0 -2.867369 4.390602 -1.200715 45 1 0 5.153008 -1.174021 2.194837 46 1 0 3.064982 0.097217 -1.336625 47 1 0 7.281076 -0.447420 1.210472 48 1 0 5.211044 0.819351 -2.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755882 4.676630 0.000000 4 O 4.599505 4.266339 6.292765 0.000000 5 N 5.073816 3.507948 6.083209 2.957144 0.000000 6 N 2.560103 5.326287 8.705928 3.094877 4.811666 7 N 5.960374 4.644501 6.400433 2.824268 1.353483 8 N 7.159488 4.716009 5.975884 4.772989 2.188156 9 N 9.347890 12.814692 15.748733 9.487324 11.060650 10 C 3.850945 2.891569 5.669554 1.406811 2.467391 11 C 2.834395 3.106414 6.372674 2.392382 3.829940 12 C 3.663064 2.941141 6.368447 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855125 14 C 3.920813 4.113527 6.398383 2.824422 5.019546 15 C 1.744963 4.151483 7.839281 3.014370 4.312150 16 C 5.234454 1.352176 3.588390 3.734437 3.370167 17 C 6.251613 3.613560 3.610532 2.746044 3.612329 18 C 2.534284 6.247422 9.963238 4.362907 5.657011 19 C 6.542918 2.333183 2.343834 4.864741 4.395551 20 C 7.400453 4.108158 2.353839 4.134007 4.585660 21 C 5.943217 3.578964 5.813063 4.189313 1.340437 22 C 1.715500 6.006900 10.147408 5.110997 5.868533 23 C 7.498073 3.587401 1.341170 4.989564 4.889589 24 C 3.981525 7.622518 11.116112 5.149080 6.608054 25 C 7.097763 5.190428 6.301228 4.032677 2.089301 26 C 4.705409 8.724551 12.423108 6.530786 7.790305 27 C 4.969012 8.021657 11.040077 4.836456 6.611051 28 C 6.079410 9.992885 13.521960 7.446831 8.796355 29 C 6.287241 9.382894 12.256988 6.008551 7.767010 30 C 6.759310 10.289122 13.447376 7.223405 8.786682 31 C 8.190313 11.682046 14.707974 8.451896 10.025043 32 H 2.775153 2.359064 6.080661 3.304542 4.075621 33 H 3.333987 3.904388 7.419092 2.568965 2.075254 34 H 3.346737 2.317679 6.386004 3.352948 2.059646 35 H 4.388147 4.965075 6.944435 2.535073 5.202788 36 H 4.787440 3.922641 5.467323 3.117147 5.151433 37 H 3.827429 4.627306 7.092528 3.850671 5.928582 38 H 5.212757 4.584429 6.350293 0.972474 2.488651 39 H 6.458863 4.491710 4.493265 2.328816 3.846656 40 H 6.949304 2.570415 2.608441 5.836264 5.086026 41 H 8.353293 5.191075 2.597686 4.752875 5.391002 42 H 5.823594 3.155170 5.824997 4.845581 2.127997 43 H 2.452356 6.816061 11.106178 6.150546 6.684034 44 H 8.043677 6.192429 6.756486 4.633360 3.130160 45 H 4.439001 8.714934 12.667343 7.041103 8.082507 46 H 4.898497 7.388336 10.112011 3.882976 5.893301 47 H 6.779918 10.859142 14.518439 8.493541 9.732742 48 H 7.108318 9.846477 12.367448 6.149189 8.028263 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612668 10.699704 12.769976 0.000000 10 C 3.203701 2.980865 4.424128 10.335179 0.000000 11 C 2.491527 4.471246 5.864762 10.046487 1.558355 12 C 3.552051 2.430275 3.603374 10.355116 1.549004 13 C 4.652372 3.361856 4.203453 11.780948 1.536039 14 C 3.034609 5.407083 6.926127 10.128275 2.553862 15 C 1.297494 4.929512 6.487945 8.869690 2.547053 16 C 5.509603 4.206050 4.390714 12.886548 2.574253 17 C 5.475976 3.643514 4.509021 12.168144 2.548476 18 C 1.379310 6.027486 7.803348 6.864806 4.411485 19 C 6.842475 5.100117 4.860983 14.184858 3.864185 20 C 6.815482 4.634039 4.966987 13.524315 3.842719 21 C 6.049920 2.199939 1.323682 12.302919 3.533978 22 C 2.314203 6.502479 7.985685 7.765998 4.791796 23 C 7.380762 5.253288 5.111300 14.450153 4.328393 24 C 2.458302 6.739523 8.670756 5.389313 5.516479 25 C 6.441079 1.321873 1.355382 11.804573 4.085038 26 C 3.736081 7.975120 9.822340 4.831794 6.819236 27 C 2.841580 6.463086 8.567717 4.832244 5.547736 28 C 4.873936 8.822144 10.749063 3.509357 7.912660 29 C 4.224166 7.477122 9.611453 3.509702 6.841996 30 C 5.069768 8.601019 10.653775 2.595168 7.923349 31 C 6.470882 9.732168 11.800567 1.160012 9.244878 32 H 3.327989 4.960918 5.978864 10.940284 2.140711 33 H 2.964868 2.720532 4.198851 9.370287 2.164794 34 H 3.992190 3.305067 3.917074 10.999669 2.197763 35 H 2.808710 5.334829 7.110653 9.347822 2.830135 36 H 4.068720 5.512461 6.830427 11.092169 2.771372 37 H 3.274936 6.411614 7.883671 10.194411 3.500355 38 H 3.769823 1.992231 4.082021 9.654149 1.934944 39 H 5.247352 3.538606 4.824897 11.464476 2.713655 40 H 7.577941 5.923242 5.389200 15.027896 4.725704 41 H 7.554944 5.217148 5.567888 13.930179 4.711450 42 H 6.376052 3.227750 2.152912 12.899034 3.925118 43 H 3.356780 7.350615 8.733136 7.730571 5.807931 44 H 7.162100 2.101103 2.150446 12.003107 4.923929 45 H 4.091027 8.431451 10.132154 5.633756 7.126271 46 H 2.472850 5.648058 7.819085 5.649815 4.745299 47 H 5.836537 9.803109 11.670605 3.492223 8.900441 48 H 4.856585 7.561828 9.750336 3.492464 7.155103 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528149 0.000000 14 C 1.532142 3.910985 3.075249 0.000000 15 C 1.507546 2.900952 3.871062 2.495358 0.000000 16 C 3.166638 3.088524 1.393914 3.836910 4.492098 17 C 3.567521 3.638148 1.394850 3.628824 4.912945 18 C 3.672839 4.412559 5.890416 4.293326 2.217687 19 C 4.447607 4.387825 2.448954 4.860086 5.831910 20 C 4.745059 4.797687 2.438531 4.689767 6.168924 21 C 4.829894 2.528358 3.456528 6.032871 5.414462 22 C 3.915445 4.551700 6.182251 4.770528 2.436297 23 C 5.075603 5.073078 2.792454 5.193310 6.529552 24 C 4.941178 5.524722 7.021460 5.352907 3.586029 25 C 5.612394 3.475240 4.082840 6.531307 6.171838 26 C 6.160106 6.704122 8.326888 6.588576 4.722490 27 C 5.226334 5.711829 7.009545 5.442667 4.126745 28 C 7.354076 7.817982 9.424763 7.674245 5.972529 29 C 6.587734 6.982325 8.278099 6.710570 5.511429 30 C 7.538599 7.939875 9.404346 7.728037 6.302940 31 C 8.919306 9.263578 10.706114 9.042038 7.720026 32 H 1.093349 2.820122 2.635361 2.149264 2.110250 33 H 2.842330 1.091639 3.462484 4.184543 2.624783 34 H 2.746589 1.088989 2.863076 4.224714 3.073230 35 H 2.167668 4.191983 3.541156 1.090550 2.755881 36 H 2.171105 4.245462 2.704030 1.092561 3.447547 37 H 2.163647 4.706023 4.017887 1.092470 2.726264 38 H 3.224551 2.424411 2.713384 3.781107 3.754945 39 H 3.755482 3.879926 2.130493 3.635149 4.939390 40 H 5.160329 5.068086 3.424302 5.640306 6.474517 41 H 5.626242 5.705585 3.422498 5.392865 7.024636 42 H 4.988220 2.864104 3.753035 6.272149 5.569758 43 H 4.950270 5.422271 7.181825 5.813752 3.495924 44 H 6.467462 4.458351 4.880795 7.254572 7.021093 45 H 6.338490 6.921547 8.607559 6.861644 4.845868 46 H 4.583617 5.064805 6.148619 4.728489 3.726967 47 H 8.289288 8.743584 10.415959 8.630010 6.866006 48 H 7.054984 7.381946 8.513976 7.065234 6.144658 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796942 0.000000 19 C 1.383873 2.783067 7.992583 0.000000 20 C 2.756264 1.390731 8.135827 2.424668 0.000000 21 C 3.513223 4.145834 6.840017 4.232417 4.778926 22 C 6.655879 7.280903 1.367532 8.011357 8.551158 23 C 2.364894 2.384049 8.635500 1.385960 1.384966 24 C 7.900961 7.770099 1.475711 9.254447 9.142929 25 C 4.685364 4.171408 7.312139 5.296710 4.834337 26 C 9.124465 9.134617 2.509991 10.489719 10.501858 27 C 8.074414 7.529738 2.484106 9.380814 8.907816 28 C 10.313884 10.123482 3.780465 11.671812 11.503569 29 C 9.393278 8.695334 3.763727 10.681448 10.061745 30 C 10.435625 9.928695 4.269674 11.760284 11.305883 31 C 11.783400 11.148095 5.704806 13.093034 12.514810 32 H 2.751410 3.851853 4.310041 3.981763 4.822118 33 H 4.138313 4.472215 3.620788 5.461274 5.724150 34 H 2.923610 4.159681 4.700301 4.202397 5.157181 35 H 4.563408 3.834232 4.110413 5.585239 4.990113 36 H 3.374231 3.007324 5.356600 4.161309 3.855824 37 H 4.556253 4.632445 4.321524 5.524838 5.586067 38 H 3.997409 2.871689 4.913521 5.045293 4.186106 39 H 3.350880 1.082974 6.587724 3.866006 2.145301 40 H 2.151570 3.865454 8.647688 1.082442 3.409999 41 H 3.839309 2.163299 8.902248 3.399922 1.083117 42 H 3.414570 4.632684 7.091763 4.060843 5.146124 43 H 7.573211 8.317961 2.212406 8.918438 9.575394 44 H 5.569820 4.710407 8.037843 6.064760 5.264533 45 H 9.262235 9.535606 2.740303 10.628126 10.875711 46 H 7.297639 6.559060 2.673465 8.561859 7.928766 47 H 11.253141 11.158428 4.654720 12.618732 12.536235 48 H 9.718701 8.766115 4.630887 10.953010 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888657 0.000000 23 C 4.793299 8.844615 0.000000 24 C 7.844287 2.537825 9.783695 0.000000 25 C 2.091392 7.716381 5.337595 8.016579 0.000000 26 C 8.969972 3.031376 11.090903 1.400558 9.219869 27 C 7.913505 3.763519 9.722090 1.400302 7.724027 28 C 10.000684 4.411471 12.189545 2.421721 10.039179 29 C 9.061507 4.946480 10.952492 2.422072 8.679562 30 C 10.042843 5.207788 12.128153 2.794146 9.795113 31 C 11.274975 6.618961 13.399871 4.229301 10.875879 32 H 4.832787 4.220996 4.847028 5.694018 5.970486 33 H 3.238774 3.841941 6.110404 4.619002 3.884624 34 H 2.644439 4.520527 5.145952 5.959096 4.136296 35 H 6.343669 4.880911 5.734608 4.919087 6.513727 36 H 6.019744 5.791725 4.337016 6.413595 6.495813 37 H 6.910559 4.656845 5.955427 5.393369 7.551927 38 H 3.704351 5.656436 5.086919 5.589540 3.184009 39 H 4.594757 7.261941 3.369082 7.390190 4.181263 40 H 4.723375 8.516576 2.161418 9.974076 6.027722 41 H 5.582968 9.420933 2.144300 9.812203 5.307591 42 H 1.080323 6.936690 4.875497 8.215101 3.150750 43 H 7.627716 1.079889 9.814900 2.942626 8.521002 44 H 3.135670 8.553274 5.900961 8.606417 1.080418 45 H 9.185412 2.744338 11.344475 2.162238 9.660076 46 H 7.223746 4.025719 8.807945 2.146646 6.915072 47 H 10.900750 5.074520 13.184991 3.404343 11.001682 48 H 9.328993 5.884781 11.093803 3.405026 8.709169 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803721 6.149687 8.073711 7.528157 8.391180 33 H 5.758922 4.830486 6.833864 6.069221 6.967569 34 H 7.025170 6.364641 8.232614 7.674833 8.519458 35 H 6.212859 4.763053 7.164330 5.943648 7.049487 36 H 7.669959 6.423695 8.739168 7.662435 8.737021 37 H 6.492304 5.654857 7.606812 6.901476 7.786395 38 H 6.949005 5.179130 7.790949 6.255680 7.490810 39 H 8.783234 6.971787 9.664338 8.044710 9.337179 40 H 11.151323 10.208021 12.382151 11.535916 12.559331 41 H 11.193954 9.449613 12.122889 10.524906 11.819765 42 H 9.272445 8.450280 10.385308 9.655863 10.560131 43 H 2.929249 4.299340 4.257650 5.300002 5.282693 44 H 9.813489 8.163309 10.525532 8.999771 10.154597 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282038 3.310861 0.000000 34 H 9.883814 2.593218 1.778188 0.000000 35 H 8.298824 3.058448 4.284844 4.731613 0.000000 36 H 10.024750 2.492399 4.744203 4.530223 1.775857 37 H 9.105271 2.474199 4.898338 4.856629 1.774409 38 H 8.657928 4.034868 2.573326 3.479228 3.482205 39 H 10.487599 4.308061 4.508504 4.616929 3.521157 40 H 13.918800 4.511536 6.141420 4.677870 6.460488 41 H 12.965122 5.798266 6.571219 6.156905 5.546328 42 H 11.840480 4.756644 3.631749 2.540470 6.742623 43 H 6.622568 5.156267 4.672187 5.294735 5.939017 44 H 11.140220 6.907503 4.774935 5.187967 7.120496 45 H 4.583582 6.827944 6.013124 7.077794 6.645032 46 H 4.597190 5.590493 4.285730 5.829773 3.961701 47 H 2.675919 8.947405 7.748227 9.090495 8.164337 48 H 2.675821 8.060430 6.520150 8.177945 6.189013 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980625 4.816084 0.000000 39 H 3.154521 4.692988 2.392683 0.000000 40 H 4.968666 6.177936 6.022862 4.948370 0.000000 41 H 4.521325 6.287859 4.732895 2.493788 4.298142 42 H 6.245761 7.042992 4.521821 5.253173 4.320216 43 H 6.830258 5.623419 6.644917 8.319734 9.356406 44 H 7.183582 8.308029 3.707804 4.555690 6.826728 45 H 7.949692 6.654877 7.500696 9.294883 11.201952 46 H 5.632525 5.100733 4.220725 5.945025 9.441379 47 H 9.706971 8.492653 8.837135 10.725134 13.291800 48 H 7.933012 7.349289 6.311266 8.010019 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040929 0.000000 43 H 10.464130 7.607791 0.000000 44 H 5.538046 4.166697 9.360882 0.000000 45 H 11.637429 9.366008 2.294994 10.335436 0.000000 46 H 8.426563 7.829778 4.766136 7.324235 4.295011 47 H 13.175868 11.238766 4.714293 11.498314 2.454709 48 H 10.460496 10.016889 6.315938 8.906187 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560357558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8139212481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000002 0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000394 -0.000003404 -0.000002503 2 9 0.000000386 -0.000002347 -0.000000233 3 9 -0.000000816 0.000002046 0.000000300 4 8 -0.000000639 0.000002002 0.000000400 5 7 -0.000000738 -0.000000734 0.000003602 6 7 -0.000000372 -0.000000803 -0.000001259 7 7 0.000000067 0.000000435 0.000004108 8 7 0.000000440 -0.000001066 0.000005535 9 7 -0.000000888 0.000001756 -0.000000403 10 6 -0.000000107 0.000000001 0.000000722 11 6 0.000000106 -0.000000311 -0.000001842 12 6 0.000000385 -0.000001425 0.000001014 13 6 -0.000000279 0.000000625 0.000000475 14 6 -0.000000363 0.000001196 -0.000003102 15 6 0.000000518 -0.000001105 -0.000002084 16 6 0.000001063 -0.000000295 -0.000000218 17 6 -0.000000580 0.000002600 0.000000399 18 6 0.000000504 -0.000001141 -0.000001507 19 6 -0.000000968 -0.000000177 -0.000000700 20 6 -0.000000278 0.000002917 0.000000596 21 6 0.000000981 -0.000002027 0.000004439 22 6 0.000000663 -0.000003543 -0.000002277 23 6 0.000000422 0.000001490 0.000001304 24 6 0.000000180 -0.000001006 -0.000001705 25 6 0.000000244 0.000000816 0.000005690 26 6 0.000000205 -0.000001636 -0.000002376 27 6 -0.000000225 0.000000926 -0.000000723 28 6 -0.000000224 -0.000001140 -0.000002060 29 6 -0.000000183 0.000001510 -0.000000351 30 6 -0.000000274 0.000000547 -0.000000954 31 6 0.000000615 0.000001721 -0.000001227 32 1 0.000000228 -0.000001629 -0.000002027 33 1 0.000000323 -0.000001424 0.000001640 34 1 0.000000365 -0.000002544 0.000001074 35 1 -0.000000515 0.000002187 -0.000002682 36 1 -0.000000456 0.000001713 -0.000003158 37 1 -0.000000163 0.000000665 -0.000004606 38 1 -0.000000026 0.000001928 0.000001936 39 1 -0.000000559 0.000003463 0.000000895 40 1 0.000000394 -0.000001180 -0.000000058 41 1 -0.000000761 0.000004308 0.000001033 42 1 0.000000383 -0.000002824 0.000003859 43 1 0.000000826 -0.000004430 -0.000002430 44 1 -0.000000248 0.000001728 0.000006698 45 1 0.000000485 -0.000003244 -0.000002502 46 1 -0.000000336 0.000001712 -0.000000511 47 1 0.000000337 -0.000001892 -0.000002181 48 1 -0.000000518 0.000003034 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000158 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= 3.27D-11 DEPred=-4.60D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00150 0.00313 0.00368 0.00486 0.00617 Eigenvalues --- 0.00891 0.00984 0.01173 0.01480 0.01514 Eigenvalues --- 0.01729 0.01876 0.01957 0.02100 0.02108 Eigenvalues --- 0.02145 0.02163 0.02176 0.02197 0.02205 Eigenvalues --- 0.02212 0.02216 0.02231 0.02251 0.02260 Eigenvalues --- 0.02274 0.02286 0.02299 0.02341 0.02491 Eigenvalues --- 0.02514 0.02681 0.02900 0.03220 0.03967 Eigenvalues --- 0.04960 0.05188 0.05241 0.05565 0.05611 Eigenvalues --- 0.05692 0.06060 0.06411 0.06549 0.07025 Eigenvalues --- 0.07831 0.08369 0.08535 0.09337 0.12219 Eigenvalues --- 0.14444 0.15172 0.15519 0.15901 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16030 0.16087 0.16158 0.16449 0.17060 Eigenvalues --- 0.17590 0.19544 0.20678 0.21956 0.22218 Eigenvalues --- 0.22865 0.22942 0.23335 0.23906 0.24099 Eigenvalues --- 0.24249 0.24744 0.24861 0.25004 0.25183 Eigenvalues --- 0.25317 0.25877 0.26312 0.26652 0.27378 Eigenvalues --- 0.28591 0.29288 0.29788 0.30832 0.32121 Eigenvalues --- 0.32518 0.32615 0.33726 0.34513 0.34519 Eigenvalues --- 0.34608 0.34667 0.34841 0.34984 0.35190 Eigenvalues --- 0.35470 0.35489 0.35562 0.35633 0.35653 Eigenvalues --- 0.35732 0.35814 0.36017 0.36068 0.36205 Eigenvalues --- 0.36441 0.40147 0.41704 0.42124 0.42598 Eigenvalues --- 0.43074 0.43646 0.44196 0.46028 0.46461 Eigenvalues --- 0.46650 0.46894 0.47580 0.47821 0.47871 Eigenvalues --- 0.48567 0.49090 0.49783 0.50635 0.52307 Eigenvalues --- 0.52481 0.53528 0.55156 0.56492 0.61399 Eigenvalues --- 0.64367 0.65989 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.40322609D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54685 0.45315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53444 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 -0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87425 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 -0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 -0.00000 -0.00000 1.92750 A55 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-3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.411690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700301 2.596319 2 9 0 -3.549658 -1.001981 1.765920 3 9 0 -6.991696 -0.957343 -1.399715 4 8 0 -0.814814 0.237174 -1.265048 5 7 0 -2.120098 2.019273 0.700919 6 7 0 1.556021 -1.052325 0.249751 7 7 0 -1.849527 2.725928 -0.421288 8 7 0 -3.659700 3.572210 0.623207 9 7 0 8.633979 0.988793 -1.670947 10 6 0 -1.514323 -0.222083 -0.134169 11 6 0 -0.878582 -1.580396 0.289259 12 6 0 -1.368050 0.817727 1.004607 13 6 0 -2.998792 -0.433055 -0.467718 14 6 0 -0.819061 -2.561681 -0.885899 15 6 0 0.489748 -1.407754 0.897997 16 6 0 -3.943013 -0.807261 0.486961 17 6 0 -3.470921 -0.246536 -1.766915 18 6 0 2.659369 -0.983866 1.074634 19 6 0 -5.286037 -0.989767 0.207529 20 6 0 -4.810016 -0.418967 -2.100415 21 6 0 -3.204836 2.529827 1.300459 22 6 0 2.418025 -1.299675 2.383129 23 6 0 -5.695237 -0.787686 -1.101134 24 6 0 3.954492 -0.573916 0.498164 25 6 0 -2.799903 3.644694 -0.422046 26 6 0 5.152629 -0.726692 1.207169 27 6 0 3.991149 -0.017121 -0.786158 28 6 0 6.358185 -0.324392 0.655402 29 6 0 5.191281 0.386681 -1.349549 30 6 0 6.380408 0.235382 -0.627545 31 6 0 7.626696 0.651757 -1.204668 32 1 0 -1.529847 -1.997160 1.062288 33 1 0 -0.314025 1.082029 1.108776 34 1 0 -1.736519 0.429513 1.952984 35 1 0 -0.160767 -2.178932 -1.666573 36 1 0 -1.815337 -2.714740 -1.307440 37 1 0 -0.436306 -3.526757 -0.545872 38 1 0 -1.013355 1.183840 -1.365602 39 1 0 -2.758270 0.035194 -2.532152 40 1 0 -5.982870 -1.277150 0.984393 41 1 0 -5.163859 -0.271737 -3.113460 42 1 0 -3.614349 2.120768 2.212636 43 1 0 3.102975 -1.306451 3.217970 44 1 0 -2.867334 4.390605 -1.200745 45 1 0 5.153017 -1.174096 2.194805 46 1 0 3.064971 0.097293 -1.336591 47 1 0 7.281085 -0.447488 1.210443 48 1 0 5.211032 0.819434 -2.343295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755884 4.676630 0.000000 4 O 4.599509 4.266339 6.292764 0.000000 5 N 5.073827 3.507969 6.083204 2.957139 0.000000 6 N 2.560102 5.326280 8.705931 3.094879 4.811665 7 N 5.960376 4.644527 6.400446 2.824262 1.353484 8 N 7.159502 4.716050 5.975890 4.772981 2.188155 9 N 9.347889 12.814688 15.748738 9.487327 11.060643 10 C 3.850948 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106403 6.372676 2.392383 3.829940 12 C 3.663073 2.941147 6.368441 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113510 6.398385 2.824422 5.019545 15 C 1.744963 4.151475 7.839283 3.014371 4.312152 16 C 5.234451 1.352176 3.588391 3.734436 3.370176 17 C 6.251619 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247417 9.963241 4.362911 5.657014 19 C 6.542917 2.333184 2.343834 4.864741 4.395558 20 C 7.400457 4.108158 2.353839 4.134006 4.585646 21 C 5.943234 3.578998 5.813055 4.189307 1.340436 22 C 1.715500 6.006896 10.147411 5.111003 5.868544 23 C 7.498074 3.587400 1.341171 4.989563 4.889584 24 C 3.981525 7.622513 11.116114 5.149083 6.608054 25 C 7.097770 5.190465 6.301247 4.032670 2.089301 26 C 4.705409 8.724550 12.423111 6.530794 7.790326 27 C 4.969010 8.021647 11.040080 4.836453 6.611024 28 C 6.079410 9.992884 13.521963 7.446838 8.796370 29 C 6.287239 9.382885 12.256992 6.008549 7.766984 30 C 6.759309 10.289118 13.447380 7.223409 8.786677 31 C 8.190313 11.682043 14.707979 8.451900 10.025037 32 H 2.775149 2.359050 6.080665 3.304544 4.075625 33 H 3.333992 3.904389 7.419088 2.568971 2.075253 34 H 3.346756 2.317680 6.385989 3.352949 2.059645 35 H 4.388150 4.965058 6.944429 2.535067 5.202780 36 H 4.787436 3.922621 5.467326 3.117153 5.151434 37 H 3.827424 4.627292 7.092537 3.850669 5.928582 38 H 5.212753 4.584439 6.350307 0.972474 2.488642 39 H 6.458871 4.491710 4.493266 2.328814 3.846633 40 H 6.949298 2.570413 2.608444 5.836263 5.086036 41 H 8.353299 5.191075 2.597685 4.752874 5.390983 42 H 5.823621 3.155203 5.824975 4.845577 2.127998 43 H 2.452357 6.816059 11.106182 6.150552 6.684047 44 H 8.043681 6.192468 6.756516 4.633354 3.130160 45 H 4.439002 8.714936 12.667345 7.041113 8.082543 46 H 4.898495 7.388322 10.112013 3.882965 5.893251 47 H 6.779918 10.859144 14.518442 8.493550 9.732768 48 H 7.108315 9.846465 12.367451 6.149183 8.028220 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980654 2.254748 0.000000 9 N 7.612669 10.699681 12.769954 0.000000 10 C 3.203702 2.980867 4.424129 10.335180 0.000000 11 C 2.491527 4.471245 5.864766 10.046489 1.558355 12 C 3.552054 2.430273 3.603374 10.355116 1.549003 13 C 4.652373 3.361865 4.203458 11.780950 1.536038 14 C 3.034612 5.407081 6.926127 10.128284 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547054 16 C 5.509600 4.206069 4.390739 12.886547 2.574251 17 C 5.475982 3.643511 4.509006 12.168149 2.548477 18 C 1.379310 6.027478 7.803348 6.864806 4.411487 19 C 6.842474 5.100138 4.861007 14.184859 3.864185 20 C 6.815486 4.634040 4.966975 13.524320 3.842718 21 C 6.049922 2.199939 1.323682 12.302910 3.533978 22 C 2.314203 6.502479 7.985695 7.765997 4.791800 23 C 7.380763 5.253300 5.111306 14.450156 4.328392 24 C 2.458302 6.739509 8.670750 5.389314 5.516481 25 C 6.441069 1.321873 1.355381 11.804543 4.085041 26 C 3.736078 7.975126 9.822357 4.831795 6.819242 27 C 2.841585 6.463044 8.567677 4.832244 5.547731 28 C 4.873933 8.822145 10.749073 3.509358 7.912665 29 C 4.224170 7.477079 9.611411 3.509702 6.841993 30 C 5.069769 8.600999 10.653759 2.595168 7.923350 31 C 6.470883 9.732146 11.800547 1.160012 9.244879 32 H 3.327988 4.960922 5.978875 10.940285 2.140712 33 H 2.964871 2.720527 4.198848 9.370290 2.164795 34 H 3.992200 3.305066 3.917075 10.999677 2.197761 35 H 2.808719 5.334819 7.110644 9.347837 2.830130 36 H 4.068725 5.512468 6.830432 11.092182 2.771374 37 H 3.274934 6.411612 7.883675 10.194413 3.500355 38 H 3.769813 1.992222 4.082011 9.654135 1.934946 39 H 5.247360 3.538589 4.824868 11.464483 2.713655 40 H 7.577936 5.923267 5.389235 15.027894 4.725702 41 H 7.554951 5.217143 5.567863 13.930187 4.711450 42 H 6.376062 3.227751 2.152911 12.899036 3.925119 43 H 3.356780 7.350615 8.733149 7.730567 5.807936 44 H 7.162087 2.101104 2.150446 12.003067 4.923933 45 H 4.091020 8.431473 10.132192 5.633757 7.126280 46 H 2.472859 5.647990 7.819019 5.649815 4.745288 47 H 5.836533 9.803121 11.670629 3.492225 8.900449 48 H 4.856591 7.561766 9.750271 3.492463 7.155095 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836901 4.492094 17 C 3.567528 3.638139 1.394850 3.628835 4.912950 18 C 3.672840 4.412566 5.890418 4.293328 2.217687 19 C 4.447604 4.387823 2.448954 4.860079 5.831908 20 C 4.745065 4.797678 2.438531 4.689775 6.168929 21 C 4.829898 2.528359 3.456526 6.032871 5.414469 22 C 3.915445 4.551711 6.182254 4.770527 2.436298 23 C 5.075604 5.073071 2.792453 5.193311 6.529553 24 C 4.941178 5.524726 7.021462 5.352910 3.586029 25 C 5.612397 3.475239 4.082852 6.531308 6.171835 26 C 6.160103 6.704141 8.326892 6.588566 4.722487 27 C 5.226339 5.711814 7.009542 5.442688 4.126748 28 C 7.354074 7.817998 9.424767 7.674239 5.972527 29 C 6.587739 6.982311 8.278097 6.710590 5.511431 30 C 7.538602 7.939877 9.404348 7.728044 6.302940 31 C 8.919309 9.263579 10.706116 9.042047 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863067 4.224716 3.073241 35 H 2.167668 4.191980 3.541148 1.090550 2.755886 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726263 38 H 3.224551 2.424405 2.713394 3.781109 3.754938 39 H 3.755492 3.879915 2.130493 3.635167 4.939398 40 H 5.160322 5.068084 3.424301 5.640295 6.474512 41 H 5.626250 5.705575 3.422498 5.392878 7.024642 42 H 4.988228 2.864107 3.753028 6.272151 5.569772 43 H 4.950271 5.422284 7.181829 5.813752 3.495924 44 H 6.467465 4.458351 4.880810 7.254573 7.021089 45 H 6.338483 6.921578 8.607564 6.861621 4.845862 46 H 4.583627 5.064772 6.148613 4.728528 3.726972 47 H 8.289283 8.743607 10.415964 8.629996 6.866002 48 H 7.054992 7.381922 8.513973 7.065265 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796948 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513238 4.145814 6.840024 4.232427 4.778906 22 C 6.655879 7.280910 1.367531 8.011357 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900959 7.770104 1.475710 9.254446 9.142933 25 C 4.685392 4.171404 7.312132 5.296741 4.834338 26 C 9.124466 9.134623 2.509990 10.489720 10.501862 27 C 8.074408 7.529741 2.484106 9.380812 8.907820 28 C 10.313884 10.123488 3.780464 11.671813 11.503573 29 C 9.393273 8.695338 3.763727 10.681446 10.061750 30 C 10.435624 9.928701 4.269674 11.760284 11.305889 31 C 11.783399 11.148101 5.704807 13.093036 12.514816 32 H 2.751405 3.851862 4.310040 3.981761 4.822126 33 H 4.138311 4.472212 3.620795 5.461272 5.724145 34 H 2.923602 4.159668 4.700315 4.202386 5.157165 35 H 4.563395 3.834233 4.110422 5.585227 4.990112 36 H 3.374219 3.007341 5.356603 4.161300 3.855838 37 H 4.556248 4.632459 4.321520 5.524837 5.586081 38 H 3.997420 2.871700 4.913512 5.045307 4.186117 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414576 4.632659 7.091779 4.060841 5.146095 43 H 7.573212 8.317968 2.212405 8.918439 9.575399 44 H 5.569852 4.710409 8.037831 6.064798 5.264543 45 H 9.262238 9.535612 2.740301 10.628127 10.875715 46 H 7.297630 6.559061 2.673466 8.561854 7.928769 47 H 11.253143 11.158435 4.654719 12.618734 12.536240 48 H 9.718694 8.766117 4.630887 10.953007 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888674 0.000000 23 C 4.793291 8.844617 0.000000 24 C 7.844289 2.537825 9.783697 0.000000 25 C 2.091393 7.716383 5.337613 8.016564 0.000000 26 C 8.969996 3.031378 11.090906 1.400558 9.219876 27 C 7.913477 3.763515 9.722091 1.400302 7.723979 28 C 10.000702 4.411472 12.189547 2.421720 10.039179 29 C 9.061479 4.946477 10.952494 2.422072 8.679512 30 C 10.042838 5.207787 12.128156 2.794146 9.795088 31 C 11.274968 6.618960 13.399874 4.229302 10.875851 32 H 4.832797 4.220994 4.847031 5.694017 5.970495 33 H 3.238773 3.841951 6.110400 4.619008 3.884619 34 H 2.644440 4.520547 5.145937 5.959108 4.136296 35 H 6.343662 4.880916 5.734601 4.919097 6.513717 36 H 6.019745 5.791724 4.337018 6.413600 6.495822 37 H 6.910565 4.656838 5.955433 5.393365 7.551929 38 H 3.704343 5.656430 5.086932 5.589528 3.184000 39 H 4.594728 7.261949 3.369083 7.390197 4.181241 40 H 4.723393 8.516572 2.161418 9.974072 6.027760 41 H 5.582940 9.420940 2.144300 9.812210 5.307583 42 H 1.080323 6.936716 4.875477 8.215113 3.150750 43 H 7.627736 1.079889 9.814903 2.942624 8.521005 44 H 3.135670 8.553272 5.900988 8.606397 1.080418 45 H 9.185456 2.744343 11.344477 2.162237 9.660103 46 H 7.223693 4.025714 8.807945 2.146646 6.914998 47 H 10.900782 5.074522 13.184994 3.404342 11.001695 48 H 9.328945 5.884777 11.093805 3.405026 8.709097 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073708 7.528161 8.391181 33 H 5.758945 4.830468 6.833883 6.069206 6.967572 34 H 7.025198 6.364633 8.232638 7.674827 8.519467 35 H 6.212855 4.763083 7.164330 5.943676 7.049501 36 H 7.669951 6.423719 8.739164 7.662459 8.737032 37 H 6.492281 5.654877 7.606793 6.901494 7.786395 38 H 6.949003 5.179104 7.790945 6.255655 7.490797 39 H 8.783241 6.971793 9.664345 8.044716 9.337187 40 H 11.151321 10.208015 12.382149 11.535911 12.559329 41 H 11.193960 9.449621 12.122896 10.524914 11.819774 42 H 9.272480 8.450262 10.385337 9.655845 10.560137 43 H 2.929253 4.299333 4.257651 5.299995 5.282690 44 H 9.813490 8.163254 10.525525 8.999712 10.154564 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282041 3.310859 0.000000 34 H 9.883823 2.593220 1.778188 0.000000 35 H 8.298839 3.058448 4.284847 4.731614 0.000000 36 H 10.024762 2.492396 4.744206 4.530221 1.775857 37 H 9.105272 2.474202 4.898338 4.856635 1.774408 38 H 8.657915 4.034870 2.573320 3.479223 3.482201 39 H 10.487607 4.308072 4.508499 4.616916 3.521165 40 H 13.918798 4.511529 6.141416 4.677859 6.460473 41 H 12.965131 5.798276 6.571214 6.156888 5.546333 42 H 11.840484 4.756657 3.631753 2.540474 6.742619 43 H 6.622565 5.156266 4.672196 5.294757 5.939023 44 H 11.140182 6.907513 4.774930 5.187967 7.120486 45 H 4.583584 6.827935 6.013161 7.077835 6.645016 46 H 4.597191 5.590501 4.285690 5.829750 3.961752 47 H 2.675920 8.947399 7.748254 9.090527 8.164330 48 H 2.675821 8.060436 6.520123 8.177928 6.189053 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980638 4.816084 0.000000 39 H 3.154549 4.693008 2.392688 0.000000 40 H 4.968651 6.177929 6.022875 4.948371 0.000000 41 H 4.521346 6.287879 4.732906 2.493789 4.298143 42 H 6.245760 7.043001 4.521814 5.253143 4.320222 43 H 6.830257 5.623412 6.644912 8.319742 9.356404 44 H 7.183593 8.308031 3.707797 4.555672 6.826774 45 H 7.949671 6.654837 7.500700 9.294890 11.201950 46 H 5.632565 5.100776 4.220684 5.945029 9.441371 47 H 9.706960 8.492624 8.837136 10.725141 13.291799 48 H 7.933048 7.349321 6.311233 8.010024 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464138 7.607823 0.000000 44 H 5.538046 4.166697 9.360880 0.000000 45 H 11.637434 9.366064 2.295007 10.335458 0.000000 46 H 8.426571 7.829737 4.766127 7.324154 4.295011 47 H 13.175874 11.238808 4.714296 11.498320 2.454710 48 H 10.460505 10.016852 6.315929 8.906103 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556804176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135659410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2967 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1608 722. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000606 -0.000003527 -0.000002358 2 9 0.000000391 -0.000002292 -0.000000384 3 9 -0.000000363 0.000002046 0.000000499 4 8 -0.000000261 0.000001693 0.000000643 5 7 0.000000176 -0.000001024 0.000003566 6 7 -0.000000011 -0.000000420 -0.000001698 7 7 0.000000132 0.000000633 0.000004111 8 7 0.000000355 -0.000000927 0.000005771 9 7 -0.000000246 0.000001992 -0.000000667 10 6 -0.000000051 0.000000202 0.000000138 11 6 0.000000035 -0.000000443 -0.000001788 12 6 0.000000309 -0.000001382 0.000001533 13 6 -0.000000148 0.000000706 0.000000220 14 6 -0.000000284 0.000001203 -0.000003124 15 6 0.000000201 -0.000001241 -0.000001883 16 6 0.000000048 -0.000000567 -0.000000055 17 6 -0.000000353 0.000002428 0.000000680 18 6 0.000000159 -0.000001573 -0.000001841 19 6 0.000000111 -0.000000149 0.000000130 20 6 -0.000000522 0.000002918 0.000000697 21 6 0.000000313 -0.000001523 0.000004201 22 6 0.000000519 -0.000003318 -0.000002120 23 6 -0.000000301 0.000001619 0.000000377 24 6 0.000000102 -0.000000807 -0.000001606 25 6 -0.000000179 0.000000727 0.000005745 26 6 0.000000403 -0.000001772 -0.000002014 27 6 -0.000000161 0.000000919 -0.000000977 28 6 0.000000168 -0.000000972 -0.000001993 29 6 -0.000000103 0.000001555 -0.000000522 30 6 0.000000002 0.000000671 -0.000001171 31 6 -0.000000678 0.000001222 -0.000000626 32 1 0.000000217 -0.000001418 -0.000002204 33 1 0.000000322 -0.000001506 0.000001649 34 1 0.000000484 -0.000002593 0.000001105 35 1 -0.000000456 0.000002204 -0.000002765 36 1 -0.000000372 0.000001779 -0.000003092 37 1 -0.000000227 0.000000712 -0.000004514 38 1 -0.000000289 0.000001812 0.000001946 39 1 -0.000000592 0.000003435 0.000000829 40 1 0.000000199 -0.000001172 -0.000000170 41 1 -0.000000750 0.000004286 0.000000974 42 1 0.000000633 -0.000002897 0.000003796 43 1 0.000000746 -0.000004450 -0.000002378 44 1 -0.000000131 0.000001631 0.000006696 45 1 0.000000475 -0.000003086 -0.000002648 46 1 -0.000000319 0.000001608 -0.000000497 47 1 0.000000235 -0.000001822 -0.000002188 48 1 -0.000000544 0.000002879 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000081 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -7.55D-11 DEPred=-4.41D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00112 0.00323 0.00338 0.00588 0.00627 Eigenvalues --- 0.00903 0.00987 0.01249 0.01492 0.01566 Eigenvalues --- 0.01743 0.01871 0.01960 0.02099 0.02108 Eigenvalues --- 0.02147 0.02165 0.02175 0.02198 0.02205 Eigenvalues --- 0.02212 0.02215 0.02232 0.02251 0.02267 Eigenvalues --- 0.02275 0.02287 0.02319 0.02344 0.02494 Eigenvalues --- 0.02517 0.02685 0.02921 0.03168 0.03973 Eigenvalues --- 0.04966 0.05235 0.05263 0.05604 0.05613 Eigenvalues --- 0.05694 0.06042 0.06360 0.06524 0.07039 Eigenvalues --- 0.07856 0.08330 0.08671 0.09334 0.12236 Eigenvalues --- 0.14510 0.15360 0.15642 0.15909 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16033 0.16084 0.16151 0.16486 0.17065 Eigenvalues --- 0.17755 0.19691 0.20341 0.21988 0.22217 Eigenvalues --- 0.22875 0.22982 0.23375 0.23970 0.24111 Eigenvalues --- 0.24324 0.24729 0.24897 0.25001 0.25194 Eigenvalues --- 0.25428 0.25859 0.26314 0.26718 0.27408 Eigenvalues --- 0.28638 0.29227 0.29793 0.30898 0.32117 Eigenvalues --- 0.32479 0.32683 0.33752 0.34513 0.34518 Eigenvalues --- 0.34609 0.34660 0.34854 0.35049 0.35201 Eigenvalues --- 0.35476 0.35490 0.35570 0.35646 0.35658 Eigenvalues --- 0.35739 0.35841 0.36022 0.36074 0.36200 Eigenvalues --- 0.36512 0.39956 0.41666 0.42113 0.42637 Eigenvalues --- 0.43215 0.43651 0.44310 0.46107 0.46559 Eigenvalues --- 0.46770 0.46919 0.47607 0.47819 0.47865 Eigenvalues --- 0.48530 0.49239 0.49712 0.50673 0.52427 Eigenvalues --- 0.52636 0.53550 0.55203 0.56511 0.61438 Eigenvalues --- 0.64560 0.66270 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.76502898D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49294 0.50706 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 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.654121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700290 2.596321 2 9 0 -3.549663 -1.001988 1.765915 3 9 0 -6.991690 -0.957344 -1.399733 4 8 0 -0.814811 0.237187 -1.265038 5 7 0 -2.120107 2.019273 0.700935 6 7 0 1.556023 -1.052322 0.249751 7 7 0 -1.849532 2.725936 -0.421266 8 7 0 -3.659722 3.572197 0.623218 9 7 0 8.633984 0.988769 -1.670963 10 6 0 -1.514323 -0.222077 -0.134163 11 6 0 -0.878580 -1.580390 0.289260 12 6 0 -1.368056 0.817728 1.004619 13 6 0 -2.998791 -0.433051 -0.467718 14 6 0 -0.819058 -2.561671 -0.885901 15 6 0 0.489750 -1.407748 0.897998 16 6 0 -3.943014 -0.807263 0.486956 17 6 0 -3.470915 -0.246528 -1.766916 18 6 0 2.659371 -0.983862 1.074634 19 6 0 -5.286037 -0.989771 0.207517 20 6 0 -4.810009 -0.418960 -2.100423 21 6 0 -3.204855 2.529814 1.300468 22 6 0 2.418027 -1.299667 2.383130 23 6 0 -5.695233 -0.787685 -1.101147 24 6 0 3.954495 -0.573916 0.498161 25 6 0 -2.799916 3.644695 -0.422027 26 6 0 5.152629 -0.726665 1.207178 27 6 0 3.991156 -0.017154 -0.786175 28 6 0 6.358186 -0.324372 0.655407 29 6 0 5.191289 0.386641 -1.349569 30 6 0 6.380413 0.235369 -0.627555 31 6 0 7.626701 0.651738 -1.204681 32 1 0 -1.529844 -1.997157 1.062288 33 1 0 -0.314032 1.082032 1.108791 34 1 0 -1.736525 0.429508 1.952993 35 1 0 -0.160764 -2.178920 -1.666573 36 1 0 -1.815334 -2.714730 -1.307443 37 1 0 -0.436303 -3.526748 -0.545876 38 1 0 -1.013354 1.183853 -1.365588 39 1 0 -2.758262 0.035207 -2.532150 40 1 0 -5.982872 -1.277159 0.984377 41 1 0 -5.163848 -0.271727 -3.113469 42 1 0 -3.614372 2.120747 2.212640 43 1 0 3.102976 -1.306443 3.217971 44 1 0 -2.867346 4.390610 -1.200722 45 1 0 5.153015 -1.174043 2.194825 46 1 0 3.064981 0.097239 -1.336616 47 1 0 7.281083 -0.447446 1.210457 48 1 0 5.211042 0.819369 -2.343326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599502 4.266339 6.292764 0.000000 5 N 5.073820 3.507967 6.083205 2.957140 0.000000 6 N 2.560102 5.326286 8.705930 3.094878 4.811673 7 N 5.960368 4.644527 6.400449 2.824265 1.353484 8 N 7.159497 4.716041 5.975875 4.772978 2.188156 9 N 9.347890 12.814699 15.748734 9.487327 11.060665 10 C 3.850945 2.891569 5.669554 1.406811 2.467390 11 C 2.834395 3.106404 6.372676 2.392383 3.829940 12 C 3.663067 2.941148 6.368442 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113507 6.398380 2.824424 5.019545 15 C 1.744963 4.151479 7.839284 3.014368 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370176 17 C 6.251618 3.613560 3.610532 2.746043 3.612316 18 C 2.534284 6.247424 9.963241 4.362907 5.657021 19 C 6.542922 2.333184 2.343834 4.864741 4.395557 20 C 7.400458 4.108158 2.353839 4.134006 4.585647 21 C 5.943230 3.578989 5.813044 4.189304 1.340437 22 C 1.715500 6.006904 10.147414 5.110996 5.868544 23 C 7.498078 3.587400 1.341171 4.989563 4.889584 24 C 3.981525 7.622522 11.116114 5.149081 6.608066 25 C 7.097763 5.190460 6.301241 4.032669 2.089301 26 C 4.705409 8.724556 12.423111 6.530788 7.790324 27 C 4.969012 8.021659 11.040078 4.836457 6.611056 28 C 6.079410 9.992891 13.521961 7.446834 8.796374 29 C 6.287240 9.382898 12.256989 6.008553 7.767017 30 C 6.759310 10.289128 13.447377 7.223408 8.786696 31 C 8.190314 11.682053 14.707975 8.451900 10.025058 32 H 2.775151 2.359051 6.080668 3.304544 4.075623 33 H 3.333983 3.904391 7.419088 2.568970 2.075253 34 H 3.346751 2.317682 6.385992 3.352949 2.059646 35 H 4.388152 4.965056 6.944422 2.535070 5.202782 36 H 4.787439 3.922615 5.467320 3.117156 5.151432 37 H 3.827429 4.627289 7.092532 3.850671 5.928582 38 H 5.212745 4.584439 6.350307 0.972474 2.488644 39 H 6.458868 4.491710 4.493266 2.328814 3.846635 40 H 6.949305 2.570413 2.608443 5.836263 5.086035 41 H 8.353300 5.191075 2.597685 4.752874 5.390984 42 H 5.823618 3.155190 5.824960 4.845573 2.127998 43 H 2.452357 6.816067 11.106185 6.150546 6.684045 44 H 8.043673 6.192464 6.756510 4.633353 3.130160 45 H 4.439002 8.714940 12.667346 7.041105 8.082529 46 H 4.898497 7.388337 10.112011 3.882975 5.893298 47 H 6.779918 10.859149 14.518441 8.493544 9.732764 48 H 7.108317 9.846480 12.367447 6.149191 8.028265 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980662 2.254749 0.000000 9 N 7.612669 10.699701 12.769987 0.000000 10 C 3.203704 2.980868 4.424124 10.335184 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552062 2.430273 3.603374 10.355134 1.549004 13 C 4.652374 3.361868 4.203449 11.780951 1.536038 14 C 3.034609 5.407084 6.926121 10.128275 2.553861 15 C 1.297494 4.929508 6.487948 8.869690 2.547053 16 C 5.509603 4.206071 4.390728 12.886552 2.574252 17 C 5.475979 3.643515 4.508996 12.168145 2.548477 18 C 1.379310 6.027481 7.803357 6.864807 4.411488 19 C 6.842476 5.100139 4.860994 14.184861 3.864185 20 C 6.815484 4.634044 4.966962 13.524314 3.842718 21 C 6.049931 2.199939 1.323682 12.302940 3.533974 22 C 2.314203 6.502475 7.985698 7.765998 4.791799 23 C 7.380763 5.253302 5.111292 14.450153 4.328392 24 C 2.458302 6.739518 8.670766 5.389314 5.516484 25 C 6.441076 1.321873 1.355381 11.804569 4.085039 26 C 3.736080 7.975120 9.822360 4.831795 6.819241 27 C 2.841582 6.463075 8.567716 4.832244 5.547739 28 C 4.873935 8.822145 10.749082 3.509358 7.912666 29 C 4.224168 7.477112 9.611453 3.509701 6.842001 30 C 5.069768 8.601015 10.653786 2.595168 7.923354 31 C 6.470883 9.732164 11.800578 1.160012 9.244884 32 H 3.327988 4.960922 5.978869 10.940284 2.140712 33 H 2.964882 2.720525 4.198850 9.370310 2.164795 34 H 3.992208 3.305066 3.917076 10.999695 2.197762 35 H 2.808714 5.334823 7.110639 9.347827 2.830130 36 H 4.068722 5.512470 6.830422 11.092173 2.771374 37 H 3.274930 6.411615 7.883669 10.194401 3.500355 38 H 3.769813 1.992225 4.082009 9.654141 1.934946 39 H 5.247356 3.538594 4.824860 11.464476 2.713655 40 H 7.577939 5.923268 5.389222 15.027898 4.725702 41 H 7.554948 5.217148 5.567852 13.930177 4.711450 42 H 6.376071 3.227751 2.152911 12.899068 3.925113 43 H 3.356780 7.350610 8.733153 7.730570 5.807934 44 H 7.162093 2.101104 2.150446 12.003093 4.923931 45 H 4.091025 8.431455 10.132180 5.633757 7.126276 46 H 2.472854 5.648040 7.819073 5.649815 4.745301 47 H 5.836535 9.803112 11.670629 3.492225 8.900447 48 H 4.856587 7.561813 9.750328 3.492463 7.155106 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166633 3.088524 1.393913 3.836897 4.492097 17 C 3.567527 3.638140 1.394850 3.628832 4.912949 18 C 3.672840 4.412572 5.890419 4.293326 2.217687 19 C 4.447605 4.387824 2.448954 4.860075 5.831911 20 C 4.745065 4.797679 2.438531 4.689772 6.168928 21 C 4.829894 2.528359 3.456518 6.032865 5.414470 22 C 3.915445 4.551711 6.182254 4.770528 2.436298 23 C 5.075604 5.073072 2.792454 5.193307 6.529554 24 C 4.941178 5.524737 7.021463 5.352907 3.586029 25 C 5.612395 3.475239 4.082848 6.531306 6.171835 26 C 6.160105 6.704141 8.326892 6.588572 4.722489 27 C 5.226337 5.711840 7.009546 5.442672 4.126746 28 C 7.354075 7.818002 9.424767 7.674241 5.972528 29 C 6.587737 6.982337 8.278101 6.710574 5.511430 30 C 7.538601 7.939893 9.404349 7.728037 6.302940 31 C 8.919308 9.263596 10.706117 9.042039 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624787 34 H 2.746592 1.088989 2.863069 4.224715 3.073243 35 H 2.167668 4.191983 3.541145 1.090550 2.755885 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726263 38 H 3.224550 2.424406 2.713394 3.781111 3.754935 39 H 3.755492 3.879916 2.130493 3.635165 4.939395 40 H 5.160323 5.068085 3.424301 5.640291 6.474515 41 H 5.626250 5.705576 3.422498 5.392875 7.024641 42 H 4.988222 2.864107 3.753017 6.272142 5.569773 43 H 4.950271 5.422283 7.181830 5.813752 3.495924 44 H 6.467463 4.458351 4.880807 7.254572 7.021088 45 H 6.338488 6.921568 8.607563 6.861636 4.845866 46 H 4.583622 5.064810 6.148619 4.728500 3.726970 47 H 8.289286 8.743605 10.415963 8.630003 6.866004 48 H 7.054988 7.381956 8.513978 7.065241 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796946 0.000000 19 C 1.383873 2.783067 7.992586 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513228 4.145806 6.840034 4.232416 4.778896 22 C 6.655883 7.280908 1.367532 8.011362 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900963 7.770101 1.475710 9.254449 9.142930 25 C 4.685387 4.171400 7.312137 5.296735 4.834333 26 C 9.124469 9.134619 2.509990 10.489723 10.501859 27 C 8.074415 7.529739 2.484106 9.380816 8.907816 28 C 10.313888 10.123484 3.780464 11.671816 11.503570 29 C 9.393280 8.695335 3.763727 10.681450 10.061745 30 C 10.435629 9.928697 4.269674 11.760287 11.305884 31 C 11.783404 11.148097 5.704807 13.093038 12.514811 32 H 2.751408 3.851864 4.310040 3.981764 4.822129 33 H 4.138312 4.472212 3.620802 5.461273 5.724146 34 H 2.923604 4.159670 4.700323 4.202389 5.157168 35 H 4.563392 3.834228 4.110419 5.585223 4.990106 36 H 3.374213 3.007338 5.356602 4.161294 3.855833 37 H 4.556244 4.632457 4.321518 5.524832 5.586078 38 H 3.997420 2.871700 4.913509 5.045307 4.186117 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414562 4.632649 7.091791 4.060825 5.146083 43 H 7.573216 8.317966 2.212405 8.918445 9.575399 44 H 5.569848 4.710405 8.037835 6.064792 5.264538 45 H 9.262240 9.535609 2.740302 10.628130 10.875713 46 H 7.297639 6.559060 2.673466 8.561860 7.928766 47 H 11.253145 11.158431 4.654719 12.618736 12.536237 48 H 9.718702 8.766115 4.630887 10.953011 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793281 8.844619 0.000000 24 C 7.844305 2.537825 9.783697 0.000000 25 C 2.091393 7.716382 5.337607 8.016576 0.000000 26 C 8.970000 3.031376 11.090906 1.400558 9.219874 27 C 7.913514 3.763518 9.722091 1.400302 7.724015 28 C 10.000711 4.411472 12.189546 2.421720 10.039183 29 C 9.061518 4.946479 10.952493 2.422072 8.679551 30 C 10.042863 5.207788 12.128155 2.794147 9.795110 31 C 11.274996 6.618961 13.399872 4.229302 10.875876 32 H 4.832791 4.220995 4.847034 5.694017 5.970492 33 H 3.238776 3.841949 6.110400 4.619021 3.884619 34 H 2.644441 4.520549 5.145940 5.959120 4.136297 35 H 6.343658 4.880916 5.734596 4.919092 6.513717 36 H 6.019735 5.791725 4.337012 6.413596 6.495818 37 H 6.910558 4.656840 5.955429 5.393360 7.551927 38 H 3.704341 5.656424 5.086932 5.589529 3.184000 39 H 4.594722 7.261944 3.369083 7.390191 4.181239 40 H 4.723382 8.516579 2.161418 9.974077 6.027754 41 H 5.582932 9.420938 2.144300 9.812204 5.307579 42 H 1.080323 6.936723 4.875463 8.215132 3.150750 43 H 7.627740 1.079889 9.814905 2.942625 8.521003 44 H 3.135670 8.553269 5.900983 8.606407 1.080418 45 H 9.185446 2.744340 11.344478 2.162238 9.660086 46 H 7.223744 4.025718 8.807944 2.146646 6.915051 47 H 10.900783 5.074520 13.184993 3.404343 11.001689 48 H 9.328997 5.884780 11.093803 3.405026 8.709151 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803719 6.149689 8.073709 7.528159 8.391180 33 H 5.758945 4.830502 6.833887 6.069238 6.967591 34 H 7.025199 6.364659 8.232643 7.674852 8.519483 35 H 6.212860 4.763063 7.164332 5.943657 7.049492 36 H 7.669956 6.423703 8.739166 7.662443 8.737025 37 H 6.492289 5.654855 7.606797 6.901472 7.786386 38 H 6.948996 5.179117 7.790941 6.255669 7.490801 39 H 8.783235 6.971787 9.664339 8.044710 9.337180 40 H 11.151325 10.208021 12.382154 11.535917 12.559334 41 H 11.193956 9.449613 12.122890 10.524906 11.819766 42 H 9.272487 8.450299 10.385349 9.655884 10.560164 43 H 2.929250 4.299338 4.257650 5.300000 5.282692 44 H 9.813485 8.163289 10.525526 8.999751 10.154585 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282061 3.310857 0.000000 34 H 9.883840 2.593217 1.778188 0.000000 35 H 8.298830 3.058448 4.284851 4.731615 0.000000 36 H 10.024754 2.492396 4.744207 4.530219 1.775857 37 H 9.105262 2.474201 4.898340 4.856633 1.774408 38 H 8.657920 4.034869 2.573319 3.479223 3.482203 39 H 10.487599 4.308074 4.508499 4.616918 3.521162 40 H 13.918803 4.511532 6.141418 4.677861 6.460468 41 H 12.965122 5.798279 6.571214 6.156891 5.546326 42 H 11.840514 4.756648 3.631756 2.540475 6.742613 43 H 6.622567 5.156266 4.672194 5.294759 5.939022 44 H 11.140206 6.907510 4.774930 5.187968 7.120486 45 H 4.583583 6.827940 6.013147 7.077826 6.645030 46 H 4.597191 5.590497 4.285739 5.829785 3.961717 47 H 2.675920 8.947402 7.748252 9.090526 8.164336 48 H 2.675821 8.060433 6.520165 8.177961 6.189025 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816085 0.000000 39 H 3.154548 4.693006 2.392689 0.000000 40 H 4.968644 6.177925 6.022875 4.948371 0.000000 41 H 4.521342 6.287875 4.732906 2.493789 4.298143 42 H 6.245747 7.042991 4.521811 5.253135 4.320206 43 H 6.830257 5.623415 6.644905 8.319737 9.356412 44 H 7.183591 8.308029 3.707797 4.555670 6.826768 45 H 7.949684 6.654858 7.500688 9.294885 11.201955 46 H 5.632539 5.100739 4.220709 5.945024 9.441378 47 H 9.706966 8.492635 8.837128 10.725135 13.291803 48 H 7.933024 7.349290 6.311254 8.010017 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040880 0.000000 43 H 10.464136 7.607830 0.000000 44 H 5.538042 4.166698 9.360877 0.000000 45 H 11.637431 9.366057 2.294998 10.335439 0.000000 46 H 8.426563 7.829786 4.766133 7.324207 4.295011 47 H 13.175868 11.238813 4.714293 11.498312 2.454709 48 H 10.460495 10.016903 6.315935 8.906159 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556019192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134874222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2460 2081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000519 -0.000003530 -0.000002387 2 9 0.000000394 -0.000002302 -0.000000356 3 9 -0.000000415 0.000002052 0.000000473 4 8 -0.000000318 0.000001724 0.000000629 5 7 0.000000133 -0.000000867 0.000003111 6 7 0.000000038 -0.000000474 -0.000001563 7 7 -0.000000094 0.000000494 0.000004363 8 7 0.000000224 -0.000000644 0.000005728 9 7 -0.000000461 0.000001929 -0.000000568 10 6 -0.000000070 0.000000179 0.000000323 11 6 0.000000057 -0.000000374 -0.000001823 12 6 0.000000274 -0.000001272 0.000001466 13 6 -0.000000126 0.000000687 0.000000251 14 6 -0.000000277 0.000001164 -0.000003132 15 6 0.000000199 -0.000001246 -0.000001892 16 6 0.000000240 -0.000000548 -0.000000002 17 6 -0.000000435 0.000002489 0.000000608 18 6 0.000000309 -0.000001514 -0.000001806 19 6 -0.000000126 -0.000000162 -0.000000085 20 6 -0.000000521 0.000002917 0.000000709 21 6 0.000000606 -0.000001840 0.000004336 22 6 0.000000574 -0.000003303 -0.000002264 23 6 -0.000000136 0.000001602 0.000000534 24 6 0.000000102 -0.000000851 -0.000001605 25 6 0.000000132 0.000000537 0.000005676 26 6 0.000000233 -0.000001796 -0.000002177 27 6 -0.000000196 0.000000922 -0.000000784 28 6 0.000000077 -0.000001142 -0.000001846 29 6 -0.000000331 0.000001624 -0.000000547 30 6 -0.000000149 0.000000615 -0.000001056 31 6 -0.000000067 0.000001423 -0.000000923 32 1 0.000000209 -0.000001446 -0.000002174 33 1 0.000000293 -0.000001520 0.000001659 34 1 0.000000466 -0.000002616 0.000001105 35 1 -0.000000456 0.000002209 -0.000002762 36 1 -0.000000393 0.000001759 -0.000003101 37 1 -0.000000208 0.000000706 -0.000004533 38 1 -0.000000260 0.000001864 0.000001943 39 1 -0.000000596 0.000003447 0.000000819 40 1 0.000000238 -0.000001182 -0.000000154 41 1 -0.000000739 0.000004301 0.000000999 42 1 0.000000514 -0.000002894 0.000003880 43 1 0.000000752 -0.000004434 -0.000002383 44 1 -0.000000181 0.000001684 0.000006703 45 1 0.000000502 -0.000003177 -0.000002662 46 1 -0.000000310 0.000001696 -0.000000478 47 1 0.000000303 -0.000001897 -0.000002224 48 1 -0.000000522 0.000003003 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001849 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 0.000000053 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 7.96D-11 DEPred=-3.65D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00116 0.00309 0.00368 0.00481 0.00622 Eigenvalues --- 0.00878 0.00992 0.01133 0.01473 0.01522 Eigenvalues --- 0.01734 0.01876 0.01956 0.02100 0.02107 Eigenvalues --- 0.02138 0.02162 0.02170 0.02197 0.02205 Eigenvalues --- 0.02211 0.02217 0.02228 0.02251 0.02262 Eigenvalues --- 0.02274 0.02286 0.02300 0.02341 0.02484 Eigenvalues --- 0.02512 0.02678 0.02902 0.03225 0.03962 Eigenvalues --- 0.04948 0.05134 0.05219 0.05528 0.05611 Eigenvalues --- 0.05693 0.06067 0.06378 0.06540 0.07004 Eigenvalues --- 0.07828 0.08407 0.08501 0.09333 0.12185 Eigenvalues --- 0.14341 0.14983 0.15481 0.15909 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16033 0.16094 0.16165 0.16417 0.17073 Eigenvalues --- 0.17572 0.19394 0.20635 0.21946 0.22222 Eigenvalues --- 0.22868 0.22935 0.23312 0.23865 0.24128 Eigenvalues --- 0.24262 0.24746 0.24853 0.25011 0.25134 Eigenvalues --- 0.25320 0.25892 0.26297 0.26624 0.27363 Eigenvalues --- 0.28550 0.29264 0.29773 0.30955 0.32139 Eigenvalues --- 0.32414 0.32631 0.33660 0.34513 0.34519 Eigenvalues --- 0.34611 0.34667 0.34850 0.34947 0.35224 Eigenvalues --- 0.35477 0.35489 0.35562 0.35636 0.35657 Eigenvalues --- 0.35736 0.35814 0.36022 0.36071 0.36207 Eigenvalues --- 0.36419 0.40155 0.41733 0.42144 0.42566 Eigenvalues --- 0.43018 0.43646 0.44161 0.45998 0.46391 Eigenvalues --- 0.46595 0.46872 0.47593 0.47818 0.47914 Eigenvalues --- 0.48575 0.48995 0.49892 0.50619 0.52304 Eigenvalues --- 0.52466 0.53512 0.55197 0.56440 0.61272 Eigenvalues --- 0.64221 0.65856 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.22944026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66695 0.33305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 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-0.00164 D79 0.00287 -0.00000 -0.00000 0.00000 -0.00000 0.00287 D80 -3.13720 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 -0.00000 0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13046 -0.00000 -0.00000 0.00000 -0.00000 3.13046 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92625 0.00000 0.00001 0.00000 0.00001 -2.92624 D90 0.21696 0.00000 0.00001 0.00000 0.00001 0.21697 D91 0.22997 0.00000 0.00001 -0.00000 0.00001 0.22998 D92 -2.91001 0.00000 0.00001 0.00000 0.00001 -2.91000 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 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3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.339725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700293 2.596320 2 9 0 -3.549661 -1.001989 1.765916 3 9 0 -6.991692 -0.957344 -1.399728 4 8 0 -0.814812 0.237183 -1.265040 5 7 0 -2.120106 2.019273 0.700929 6 7 0 1.556023 -1.052323 0.249751 7 7 0 -1.849531 2.725933 -0.421273 8 7 0 -3.659715 3.572202 0.623214 9 7 0 8.633983 0.988776 -1.670958 10 6 0 -1.514323 -0.222079 -0.134164 11 6 0 -0.878580 -1.580392 0.289260 12 6 0 -1.368055 0.817727 1.004616 13 6 0 -2.998791 -0.433052 -0.467718 14 6 0 -0.819059 -2.561674 -0.885901 15 6 0 0.489750 -1.407749 0.897998 16 6 0 -3.943013 -0.807264 0.486957 17 6 0 -3.470917 -0.246530 -1.766915 18 6 0 2.659371 -0.983863 1.074634 19 6 0 -5.286037 -0.989771 0.207521 20 6 0 -4.810011 -0.418961 -2.100420 21 6 0 -3.204849 2.529819 1.300465 22 6 0 2.418026 -1.299669 2.383130 23 6 0 -5.695234 -0.787685 -1.101143 24 6 0 3.954494 -0.573916 0.498162 25 6 0 -2.799912 3.644695 -0.422034 26 6 0 5.152629 -0.726674 1.207175 27 6 0 3.991154 -0.017144 -0.786170 28 6 0 6.358186 -0.324379 0.655405 29 6 0 5.191287 0.386654 -1.349562 30 6 0 6.380412 0.235373 -0.627552 31 6 0 7.626700 0.651743 -1.204677 32 1 0 -1.529844 -1.997159 1.062288 33 1 0 -0.314031 1.082031 1.108788 34 1 0 -1.736525 0.429509 1.952990 35 1 0 -0.160765 -2.178922 -1.666574 36 1 0 -1.815335 -2.714734 -1.307442 37 1 0 -0.436302 -3.526750 -0.545876 38 1 0 -1.013354 1.183849 -1.365591 39 1 0 -2.758265 0.035205 -2.532150 40 1 0 -5.982871 -1.277158 0.984382 41 1 0 -5.163852 -0.271728 -3.113465 42 1 0 -3.614366 2.120755 2.212638 43 1 0 3.102976 -1.306444 3.217971 44 1 0 -2.867341 4.390608 -1.200730 45 1 0 5.153016 -1.174060 2.194818 46 1 0 3.064978 0.097256 -1.336608 47 1 0 7.281084 -0.447460 1.210452 48 1 0 5.211039 0.819389 -2.343316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073822 3.507969 6.083203 2.957139 0.000000 6 N 2.560102 5.326284 8.705931 3.094879 4.811671 7 N 5.960370 4.644528 6.400447 2.824263 1.353484 8 N 7.159499 4.716047 5.975880 4.772979 2.188156 9 N 9.347890 12.814696 15.748735 9.487327 11.060660 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106403 6.372677 2.392383 3.829940 12 C 3.663069 2.941148 6.368441 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113507 6.398382 2.824423 5.019544 15 C 1.744963 4.151477 7.839285 3.014369 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370176 17 C 6.251618 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247422 9.963242 4.362909 5.657020 19 C 6.542920 2.333184 2.343834 4.864741 4.395557 20 C 7.400458 4.108158 2.353839 4.134006 4.585645 21 C 5.943232 3.578995 5.813048 4.189305 1.340436 22 C 1.715500 6.006901 10.147413 5.110998 5.868544 23 C 7.498077 3.587400 1.341171 4.989563 4.889583 24 C 3.981525 7.622519 11.116114 5.149082 6.608064 25 C 7.097764 5.190464 6.301243 4.032668 2.089301 26 C 4.705409 8.724554 12.423111 6.530790 7.790326 27 C 4.969011 8.021655 11.040079 4.836456 6.611048 28 C 6.079410 9.992889 13.521962 7.446836 8.796374 29 C 6.287240 9.382894 12.256990 6.008553 7.767008 30 C 6.759310 10.289125 13.447379 7.223409 8.786692 31 C 8.190313 11.682050 14.707977 8.451900 10.025053 32 H 2.775150 2.359050 6.080668 3.304544 4.075624 33 H 3.333985 3.904390 7.419088 2.568971 2.075253 34 H 3.346754 2.317681 6.385989 3.352949 2.059645 35 H 4.388152 4.965056 6.944424 2.535068 5.202781 36 H 4.787438 3.922616 5.467322 3.117155 5.151433 37 H 3.827428 4.627290 7.092535 3.850670 5.928582 38 H 5.212747 4.584439 6.350307 0.972474 2.488642 39 H 6.458869 4.491710 4.493266 2.328814 3.846632 40 H 6.949303 2.570413 2.608444 5.836263 5.086035 41 H 8.353300 5.191075 2.597685 4.752874 5.390982 42 H 5.823620 3.155198 5.824964 4.845575 2.127998 43 H 2.452357 6.816065 11.106184 6.150548 6.684046 44 H 8.043675 6.192468 6.756512 4.633352 3.130160 45 H 4.439002 8.714939 12.667346 7.041108 8.082535 46 H 4.898496 7.388332 10.112012 3.882972 5.893285 47 H 6.779918 10.859147 14.518442 8.493546 9.732767 48 H 7.108316 9.846476 12.367449 6.149189 8.028252 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980660 2.254749 0.000000 9 N 7.612669 10.699695 12.769977 0.000000 10 C 3.203704 2.980867 4.424126 10.335183 0.000000 11 C 2.491527 4.471245 5.864764 10.046488 1.558355 12 C 3.552061 2.430273 3.603374 10.355130 1.549004 13 C 4.652374 3.361866 4.203453 11.780951 1.536038 14 C 3.034610 5.407082 6.926123 10.128277 2.553861 15 C 1.297494 4.929507 6.487949 8.869690 2.547054 16 C 5.509602 4.206071 4.390734 12.886551 2.574251 17 C 5.475981 3.643512 4.508999 12.168147 2.548477 18 C 1.379310 6.027480 7.803355 6.864806 4.411488 19 C 6.842476 5.100139 4.861000 14.184861 3.864185 20 C 6.815485 4.634041 4.966966 13.524317 3.842718 21 C 6.049929 2.199939 1.323682 12.302931 3.533976 22 C 2.314203 6.502475 7.985697 7.765998 4.791799 23 C 7.380764 5.253301 5.111297 14.450155 4.328392 24 C 2.458302 6.739515 8.670762 5.389314 5.516483 25 C 6.441074 1.321873 1.355381 11.804561 4.085039 26 C 3.736079 7.975123 9.822360 4.831795 6.819242 27 C 2.841583 6.463066 8.567704 4.832244 5.547737 28 C 4.873934 8.822145 10.749080 3.509358 7.912666 29 C 4.224169 7.477102 9.611440 3.509701 6.841999 30 C 5.069768 8.601011 10.653778 2.595168 7.923354 31 C 6.470883 9.732159 11.800568 1.160012 9.244883 32 H 3.327988 4.960922 5.978872 10.940284 2.140712 33 H 2.964880 2.720526 4.198849 9.370306 2.164795 34 H 3.992208 3.305066 3.917076 10.999692 2.197762 35 H 2.808716 5.334820 7.110640 9.347830 2.830129 36 H 4.068723 5.512469 6.830427 11.092176 2.771374 37 H 3.274930 6.411613 7.883672 10.194403 3.500355 38 H 3.769813 1.992222 4.082009 9.654139 1.934946 39 H 5.247358 3.538590 4.824861 11.464478 2.713655 40 H 7.577938 5.923268 5.389229 15.027897 4.725702 41 H 7.554950 5.217144 5.567854 13.930181 4.711450 42 H 6.376070 3.227751 2.152911 12.899060 3.925116 43 H 3.356780 7.350611 8.733152 7.730569 5.807935 44 H 7.162091 2.101104 2.150446 12.003084 4.923932 45 H 4.091023 8.431461 10.132185 5.633757 7.126278 46 H 2.472856 5.648024 7.819057 5.649815 4.745297 47 H 5.836534 9.803115 11.670630 3.492225 8.900448 48 H 4.856588 7.561799 9.750310 3.492463 7.155104 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836898 4.492096 17 C 3.567528 3.638139 1.394850 3.628833 4.912950 18 C 3.672840 4.412571 5.890419 4.293327 2.217687 19 C 4.447605 4.387823 2.448954 4.860076 5.831910 20 C 4.745065 4.797678 2.438531 4.689774 6.168929 21 C 4.829896 2.528359 3.456521 6.032868 5.414470 22 C 3.915445 4.551712 6.182254 4.770528 2.436298 23 C 5.075604 5.073071 2.792453 5.193309 6.529554 24 C 4.941178 5.524735 7.021463 5.352907 3.586029 25 C 5.612395 3.475239 4.082850 6.531306 6.171835 26 C 6.160104 6.704143 8.326892 6.588569 4.722489 27 C 5.226337 5.711834 7.009546 5.442676 4.126747 28 C 7.354075 7.818002 9.424767 7.674240 5.972528 29 C 6.587738 6.982331 8.278100 6.710579 5.511430 30 C 7.538601 7.939890 9.404350 7.728039 6.302940 31 C 8.919308 9.263592 10.706117 9.042041 7.720026 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624786 34 H 2.746592 1.088989 2.863068 4.224716 3.073244 35 H 2.167668 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781111 3.754936 39 H 3.755493 3.879915 2.130493 3.635167 4.939396 40 H 5.160323 5.068084 3.424301 5.640292 6.474514 41 H 5.626250 5.705574 3.422498 5.392877 7.024642 42 H 4.988225 2.864107 3.753022 6.272147 5.569774 43 H 4.950271 5.422284 7.181830 5.813753 3.495924 44 H 6.467464 4.458351 4.880808 7.254572 7.021088 45 H 6.338486 6.921572 8.607564 6.861631 4.845865 46 H 4.583623 5.064799 6.148618 4.728508 3.726971 47 H 8.289285 8.743607 10.415964 8.630000 6.866003 48 H 7.054989 7.381946 8.513977 7.065248 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796947 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513233 4.145808 6.840032 4.232421 4.778898 22 C 6.655881 7.280909 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770102 1.475710 9.254449 9.142931 25 C 4.685390 4.171400 7.312135 5.296738 4.834334 26 C 9.124468 9.134621 2.509990 10.489722 10.501861 27 C 8.074413 7.529740 2.484106 9.380815 8.907818 28 C 10.313887 10.123486 3.780464 11.671815 11.503571 29 C 9.393278 8.695336 3.763727 10.681449 10.061747 30 C 10.435628 9.928699 4.269674 11.760287 11.305886 31 C 11.783403 11.148099 5.704807 13.093038 12.514813 32 H 2.751407 3.851864 4.310040 3.981763 4.822129 33 H 4.138312 4.472211 3.620801 5.461272 5.724145 34 H 2.923602 4.159668 4.700323 4.202386 5.157165 35 H 4.563392 3.834229 4.110420 5.585223 4.990108 36 H 3.374215 3.007341 5.356602 4.161296 3.855836 37 H 4.556246 4.632459 4.321518 5.524835 5.586080 38 H 3.997421 2.871700 4.913510 5.045308 4.186118 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414568 4.632651 7.091789 4.060832 5.146086 43 H 7.573215 8.317967 2.212405 8.918443 9.575399 44 H 5.569851 4.710405 8.037833 6.064796 5.264539 45 H 9.262239 9.535610 2.740302 10.628129 10.875714 46 H 7.297636 6.559061 2.673466 8.561858 7.928767 47 H 11.253144 11.158432 4.654719 12.618736 12.536238 48 H 9.718700 8.766116 4.630887 10.953011 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793284 8.844619 0.000000 24 C 7.844301 2.537825 9.783697 0.000000 25 C 2.091393 7.716382 5.337609 8.016573 0.000000 26 C 8.970000 3.031377 11.090906 1.400558 9.219875 27 C 7.913503 3.763517 9.722091 1.400302 7.724004 28 C 10.000710 4.411472 12.189547 2.421720 10.039182 29 C 9.061507 4.946478 10.952494 2.422072 8.679539 30 C 10.042856 5.207788 12.128156 2.794147 9.795103 31 C 11.274988 6.618961 13.399873 4.229302 10.875868 32 H 4.832794 4.220995 4.847033 5.694017 5.970494 33 H 3.238775 3.841950 6.110400 4.619019 3.884619 34 H 2.644441 4.520550 5.145937 5.959118 4.136296 35 H 6.343659 4.880917 5.734597 4.919094 6.513715 36 H 6.019740 5.791724 4.337015 6.413597 6.495819 37 H 6.910562 4.656839 5.955432 5.393360 7.551927 38 H 3.704341 5.656425 5.086933 5.589528 3.183999 39 H 4.594723 7.261946 3.369083 7.390193 4.181237 40 H 4.723387 8.516576 2.161418 9.974075 6.027758 41 H 5.582933 9.420939 2.144300 9.812207 5.307578 42 H 1.080323 6.936722 4.875467 8.215128 3.150750 43 H 7.627739 1.079889 9.814905 2.942625 8.521003 44 H 3.135670 8.553269 5.900985 8.606403 1.080418 45 H 9.185451 2.744341 11.344478 2.162237 9.660092 46 H 7.223729 4.025717 8.807945 2.146646 6.915035 47 H 10.900784 5.074521 13.184994 3.404343 11.001691 48 H 9.328981 5.884779 11.093804 3.405026 8.709134 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803718 6.149689 8.073709 7.528159 8.391180 33 H 5.758947 4.830493 6.833888 6.069230 6.967587 34 H 7.025201 6.364653 8.232644 7.674847 8.519481 35 H 6.212859 4.763070 7.164331 5.943663 7.049495 36 H 7.669954 6.423708 8.739165 7.662448 8.737027 37 H 6.492285 5.654860 7.606794 6.901477 7.786387 38 H 6.948998 5.179113 7.790942 6.255665 7.490800 39 H 8.783238 6.971790 9.664341 8.044713 9.337183 40 H 11.151324 10.208019 12.382152 11.535916 12.559333 41 H 11.193958 9.449617 12.122892 10.524909 11.819769 42 H 9.272487 8.450289 10.385348 9.655874 10.560157 43 H 2.929251 4.299336 4.257651 5.299998 5.282691 44 H 9.813486 8.163277 10.525526 8.999738 10.154578 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282057 3.310857 0.000000 34 H 9.883837 2.593219 1.778188 0.000000 35 H 8.298833 3.058448 4.284850 4.731615 0.000000 36 H 10.024756 2.492396 4.744207 4.530220 1.775857 37 H 9.105263 2.474202 4.898339 4.856635 1.774408 38 H 8.657919 4.034870 2.573319 3.479223 3.482202 39 H 10.487602 4.308075 4.508499 4.616916 3.521163 40 H 13.918802 4.511531 6.141416 4.677859 6.460469 41 H 12.965126 5.798279 6.571214 6.156888 5.546328 42 H 11.840506 4.756653 3.631755 2.540475 6.742616 43 H 6.622566 5.156266 4.672195 5.294760 5.939023 44 H 11.140199 6.907512 4.774929 5.187967 7.120484 45 H 4.583583 6.827938 6.013153 7.077831 6.645026 46 H 4.597191 5.590498 4.285726 5.829776 3.961728 47 H 2.675920 8.947400 7.748255 9.090529 8.164335 48 H 2.675821 8.060434 6.520154 8.177953 6.189034 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154551 4.693008 2.392689 0.000000 40 H 4.968645 6.177927 6.022875 4.948371 0.000000 41 H 4.521345 6.287878 4.732907 2.493789 4.298143 42 H 6.245753 7.042997 4.521812 5.253137 4.320213 43 H 6.830257 5.623414 6.644906 8.319739 9.356409 44 H 7.183592 8.308029 3.707796 4.555669 6.826772 45 H 7.949680 6.654850 7.500691 9.294887 11.201953 46 H 5.632548 5.100749 4.220701 5.945026 9.441376 47 H 9.706964 8.492629 8.837130 10.725137 13.291802 48 H 7.933032 7.349298 6.311248 8.010020 11.864767 41 42 43 44 45 41 H 0.000000 42 H 6.040883 0.000000 43 H 10.464137 7.607829 0.000000 44 H 5.538041 4.166697 9.360877 0.000000 45 H 11.637433 9.366061 2.295001 10.335445 0.000000 46 H 8.426566 7.829772 4.766131 7.324190 4.295011 47 H 13.175871 11.238813 4.714294 11.498315 2.454709 48 H 10.460499 10.016888 6.315933 8.906141 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555998837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134853972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003516 -0.000002348 2 9 0.000000390 -0.000002299 -0.000000394 3 9 -0.000000351 0.000002042 0.000000500 4 8 -0.000000288 0.000001674 0.000000637 5 7 0.000000368 -0.000000773 0.000003038 6 7 0.000000098 -0.000000432 -0.000001648 7 7 -0.000000136 0.000000607 0.000004552 8 7 0.000000001 -0.000000632 0.000005712 9 7 -0.000000351 0.000001941 -0.000000629 10 6 -0.000000060 0.000000222 0.000000263 11 6 0.000000068 -0.000000407 -0.000001811 12 6 0.000000211 -0.000001219 0.000001563 13 6 -0.000000068 0.000000682 0.000000211 14 6 -0.000000277 0.000001167 -0.000003133 15 6 0.000000117 -0.000001271 -0.000001854 16 6 0.000000098 -0.000000591 0.000000047 17 6 -0.000000432 0.000002453 0.000000611 18 6 0.000000310 -0.000001522 -0.000001837 19 6 0.000000003 -0.000000170 0.000000011 20 6 -0.000000556 0.000002915 0.000000733 21 6 0.000000533 -0.000001953 0.000004353 22 6 0.000000555 -0.000003294 -0.000002271 23 6 -0.000000221 0.000001621 0.000000405 24 6 0.000000069 -0.000000819 -0.000001578 25 6 0.000000295 0.000000476 0.000005573 26 6 0.000000217 -0.000001759 -0.000002103 27 6 -0.000000182 0.000000850 -0.000000811 28 6 0.000000142 -0.000001070 -0.000001801 29 6 -0.000000319 0.000001577 -0.000000625 30 6 -0.000000098 0.000000623 -0.000001096 31 6 -0.000000269 0.000001368 -0.000000812 32 1 0.000000204 -0.000001421 -0.000002199 33 1 0.000000282 -0.000001538 0.000001648 34 1 0.000000498 -0.000002625 0.000001104 35 1 -0.000000446 0.000002211 -0.000002773 36 1 -0.000000388 0.000001774 -0.000003096 37 1 -0.000000224 0.000000712 -0.000004513 38 1 -0.000000285 0.000001856 0.000001945 39 1 -0.000000592 0.000003461 0.000000820 40 1 0.000000212 -0.000001189 -0.000000169 41 1 -0.000000733 0.000004302 0.000000995 42 1 0.000000528 -0.000002920 0.000003872 43 1 0.000000741 -0.000004449 -0.000002372 44 1 -0.000000179 0.000001709 0.000006700 45 1 0.000000498 -0.000003099 -0.000002666 46 1 -0.000000296 0.000001644 -0.000000500 47 1 0.000000286 -0.000001842 -0.000002204 48 1 -0.000000518 0.000002926 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000070 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -3.87D-11 DEPred=-7.34D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00096 0.00304 0.00321 0.00594 0.00641 Eigenvalues --- 0.00910 0.00977 0.01289 0.01488 0.01565 Eigenvalues --- 0.01724 0.01867 0.01955 0.02099 0.02110 Eigenvalues --- 0.02147 0.02164 0.02178 0.02198 0.02206 Eigenvalues --- 0.02210 0.02215 0.02230 0.02251 0.02264 Eigenvalues --- 0.02275 0.02287 0.02319 0.02351 0.02495 Eigenvalues --- 0.02520 0.02690 0.02875 0.03158 0.03959 Eigenvalues --- 0.04955 0.05231 0.05283 0.05596 0.05611 Eigenvalues --- 0.05696 0.06038 0.06342 0.06530 0.07081 Eigenvalues --- 0.07839 0.08299 0.08680 0.09325 0.12241 Eigenvalues --- 0.14466 0.15354 0.15706 0.15928 0.15994 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16033 0.16082 0.16160 0.16469 0.17063 Eigenvalues --- 0.17619 0.19703 0.20607 0.21982 0.22195 Eigenvalues --- 0.22868 0.22942 0.23332 0.23901 0.24075 Eigenvalues --- 0.24239 0.24721 0.24893 0.25004 0.25219 Eigenvalues --- 0.25480 0.25861 0.26358 0.26638 0.27404 Eigenvalues --- 0.28663 0.29233 0.29772 0.30958 0.32070 Eigenvalues --- 0.32529 0.32729 0.33933 0.34510 0.34519 Eigenvalues --- 0.34601 0.34662 0.34842 0.35008 0.35276 Eigenvalues --- 0.35487 0.35489 0.35571 0.35634 0.35657 Eigenvalues --- 0.35732 0.35811 0.36028 0.36073 0.36211 Eigenvalues --- 0.36520 0.40087 0.41744 0.42119 0.42629 Eigenvalues --- 0.43290 0.43652 0.44350 0.46086 0.46472 Eigenvalues --- 0.46695 0.46939 0.47568 0.47803 0.47948 Eigenvalues --- 0.48545 0.49177 0.49608 0.50786 0.52169 Eigenvalues --- 0.52457 0.53539 0.55253 0.56465 0.61492 Eigenvalues --- 0.64579 0.66249 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.31562640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43565 0.56435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.426668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700282 2.596325 2 9 0 -3.549664 -1.002000 1.765913 3 9 0 -6.991687 -0.957349 -1.399740 4 8 0 -0.814810 0.237192 -1.265031 5 7 0 -2.120113 2.019275 0.700937 6 7 0 1.556024 -1.052319 0.249753 7 7 0 -1.849529 2.725940 -0.421260 8 7 0 -3.659732 3.572193 0.623208 9 7 0 8.633986 0.988758 -1.670972 10 6 0 -1.514323 -0.222075 -0.134158 11 6 0 -0.878579 -1.580387 0.289265 12 6 0 -1.368062 0.817730 1.004625 13 6 0 -2.998790 -0.433051 -0.467717 14 6 0 -0.819057 -2.561669 -0.885896 15 6 0 0.489751 -1.407743 0.898002 16 6 0 -3.943014 -0.807270 0.486954 17 6 0 -3.470913 -0.246522 -1.766914 18 6 0 2.659373 -0.983858 1.074635 19 6 0 -5.286036 -0.989780 0.207513 20 6 0 -4.810006 -0.418956 -2.100424 21 6 0 -3.204868 2.529811 1.300461 22 6 0 2.418029 -1.299660 2.383132 23 6 0 -5.695230 -0.787688 -1.101151 24 6 0 3.954497 -0.573916 0.498160 25 6 0 -2.799916 3.644696 -0.422029 26 6 0 5.152632 -0.726671 1.207174 27 6 0 3.991156 -0.017150 -0.786174 28 6 0 6.358189 -0.324381 0.655401 29 6 0 5.191289 0.386643 -1.349570 30 6 0 6.380415 0.235364 -0.627559 31 6 0 7.626703 0.651729 -1.204688 32 1 0 -1.529842 -1.997155 1.062294 33 1 0 -0.314039 1.082035 1.108802 34 1 0 -1.736536 0.429509 1.952997 35 1 0 -0.160764 -2.178916 -1.666569 36 1 0 -1.815333 -2.714729 -1.307436 37 1 0 -0.436298 -3.526744 -0.545871 38 1 0 -1.013350 1.183858 -1.365579 39 1 0 -2.758260 0.035219 -2.532146 40 1 0 -5.982871 -1.277173 0.984370 41 1 0 -5.163844 -0.271718 -3.113469 42 1 0 -3.614393 2.120741 2.212628 43 1 0 3.102980 -1.306435 3.217972 44 1 0 -2.867341 4.390612 -1.200723 45 1 0 5.153019 -1.174052 2.194819 46 1 0 3.064981 0.097249 -1.336612 47 1 0 7.281087 -0.447461 1.210448 48 1 0 5.211042 0.819373 -2.343325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755892 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073820 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326286 8.705930 3.094877 4.811677 7 N 5.960364 4.644537 6.400456 2.824263 1.353484 8 N 7.159500 4.716051 5.975867 4.772972 2.188156 9 N 9.347890 12.814704 15.748732 9.487327 11.060676 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372677 2.392383 3.829940 12 C 3.663067 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113499 6.398378 2.824426 5.019544 15 C 1.744963 4.151479 7.839286 3.014366 4.312154 16 C 5.234457 1.352176 3.588391 3.734436 3.370180 17 C 6.251620 3.613560 3.610532 2.746043 3.612311 18 C 2.534284 6.247427 9.963242 4.362906 5.657026 19 C 6.542925 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585643 21 C 5.943235 3.578997 5.813034 4.189299 1.340436 22 C 1.715500 6.006907 10.147417 5.110994 5.868547 23 C 7.498081 3.587400 1.341171 4.989563 4.889584 24 C 3.981525 7.622525 11.116114 5.149080 6.608073 25 C 7.097761 5.190471 6.301244 4.032665 2.089301 26 C 4.705409 8.724561 12.423111 6.530788 7.790334 27 C 4.969011 8.021662 11.040076 4.836456 6.611061 28 C 6.079410 9.992896 13.521962 7.446834 8.796385 29 C 6.287240 9.382901 12.256987 6.008553 7.767024 30 C 6.759310 10.289133 13.447376 7.223408 8.786706 31 C 8.190314 11.682058 14.707974 8.451900 10.025068 32 H 2.775151 2.359046 6.080671 3.304545 4.075623 33 H 3.333979 3.904391 7.419087 2.568972 2.075253 34 H 3.346756 2.317683 6.385988 3.352949 2.059646 35 H 4.388153 4.965049 6.944417 2.535071 5.202782 36 H 4.787439 3.922604 5.467316 3.117159 5.151432 37 H 3.827430 4.627281 7.092532 3.850672 5.928582 38 H 5.212740 4.584442 6.350310 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328814 3.846627 40 H 6.949308 2.570413 2.608444 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752874 5.390978 42 H 5.823628 3.155195 5.824942 4.845568 2.127998 43 H 2.452357 6.816072 11.106189 6.150543 6.684049 44 H 8.043669 6.192476 6.756517 4.633349 3.130160 45 H 4.439002 8.714945 12.667348 7.041104 8.082541 46 H 4.898496 7.388338 10.112009 3.882973 5.893300 47 H 6.779918 10.859154 14.518442 8.493544 9.732777 48 H 7.108316 9.846482 12.367445 6.149190 8.028270 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980666 2.254749 0.000000 9 N 7.612669 10.699704 12.770000 0.000000 10 C 3.203705 2.980869 4.424121 10.335187 0.000000 11 C 2.491527 4.471246 5.864760 10.046488 1.558355 12 C 3.552069 2.430273 3.603373 10.355145 1.549004 13 C 4.652375 3.361872 4.203444 11.780953 1.536038 14 C 3.034608 5.407085 6.926116 10.128272 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547054 16 C 5.509603 4.206080 4.390730 12.886554 2.574251 17 C 5.475980 3.643516 4.508982 12.168143 2.548477 18 C 1.379310 6.027479 7.803363 6.864806 4.411489 19 C 6.842476 5.100149 4.860994 14.184863 3.864185 20 C 6.815484 4.634047 4.966948 13.524312 3.842719 21 C 6.049937 2.199939 1.323682 12.302956 3.533970 22 C 2.314203 6.502471 7.985704 7.765998 4.791799 23 C 7.380763 5.253309 5.111284 14.450152 4.328392 24 C 2.458302 6.739517 8.670775 5.389314 5.516486 25 C 6.441076 1.321873 1.355382 11.804575 4.085037 26 C 3.736079 7.975122 9.822373 4.831795 6.819244 27 C 2.841582 6.463073 8.567720 4.832244 5.547741 28 C 4.873934 8.822148 10.749096 3.509358 7.912669 29 C 4.224168 7.477111 9.611459 3.509701 6.842003 30 C 5.069768 8.601017 10.653797 2.595168 7.923357 31 C 6.470882 9.732167 11.800590 1.160012 9.244887 32 H 3.327988 4.960923 5.978868 10.940284 2.140712 33 H 2.964889 2.720523 4.198851 9.370325 2.164795 34 H 3.992218 3.305066 3.917076 10.999710 2.197762 35 H 2.808714 5.334823 7.110633 9.347824 2.830130 36 H 4.068721 5.512474 6.830416 11.092170 2.771374 37 H 3.274927 6.411615 7.883665 10.194394 3.500355 38 H 3.769811 1.992223 4.082003 9.654140 1.934946 39 H 5.247357 3.538590 4.824842 11.464473 2.713655 40 H 7.577939 5.923279 5.389227 15.027901 4.725702 41 H 7.554948 5.217148 5.567833 13.930173 4.711450 42 H 6.376080 3.227751 2.152911 12.899090 3.925109 43 H 3.356780 7.350606 8.733160 7.730570 5.807935 44 H 7.162091 2.101104 2.150446 12.003094 4.923931 45 H 4.091023 8.431458 10.132196 5.633757 7.126279 46 H 2.472855 5.648034 7.819072 5.649815 4.745302 47 H 5.836534 9.803116 11.670647 3.492225 8.900450 48 H 4.856588 7.561811 9.750331 3.492463 7.155108 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088525 1.393913 3.836891 4.492097 17 C 3.567530 3.638138 1.394850 3.628834 4.912950 18 C 3.672840 4.412579 5.890420 4.293325 2.217687 19 C 4.447604 4.387824 2.448954 4.860070 5.831911 20 C 4.745067 4.797676 2.438531 4.689773 6.168929 21 C 4.829893 2.528359 3.456511 6.032861 5.414473 22 C 3.915445 4.551715 6.182256 4.770528 2.436298 23 C 5.075605 5.073071 2.792453 5.193304 6.529555 24 C 4.941178 5.524746 7.021464 5.352905 3.586029 25 C 5.612394 3.475239 4.082849 6.531304 6.171834 26 C 6.160104 6.704152 8.326893 6.588567 4.722489 27 C 5.226337 5.711848 7.009546 5.442671 4.126746 28 C 7.354075 7.818013 9.424769 7.674237 5.972528 29 C 6.587737 6.982346 8.278101 6.710573 5.511430 30 C 7.538601 7.939903 9.404351 7.728035 6.302940 31 C 8.919308 9.263607 10.706119 9.042036 7.720026 32 H 1.093349 2.820119 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624788 34 H 2.746593 1.088989 2.863067 4.224716 3.073250 35 H 2.167668 4.191984 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017886 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781113 3.754932 39 H 3.755495 3.879913 2.130493 3.635172 4.939396 40 H 5.160321 5.068086 3.424301 5.640284 6.474515 41 H 5.626252 5.705573 3.422498 5.392878 7.024642 42 H 4.988221 2.864107 3.753007 6.272137 5.569779 43 H 4.950271 5.422287 7.181831 5.813752 3.495924 44 H 6.467462 4.458350 4.880809 7.254570 7.021085 45 H 6.338486 6.921579 8.607565 6.861630 4.845865 46 H 4.583623 5.064815 6.148619 4.728502 3.726970 47 H 8.289285 8.743618 10.415965 8.629998 6.866004 48 H 7.054988 7.381963 8.513978 7.065241 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796946 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513227 4.145793 6.840043 4.232413 4.778882 22 C 6.655885 7.280909 1.367531 8.011365 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770100 1.475710 9.254451 9.142929 25 C 4.685394 4.171394 7.312137 5.296742 4.834329 26 C 9.124472 9.134619 2.509990 10.489725 10.501859 27 C 8.074416 7.529737 2.484106 9.380817 8.907815 28 C 10.313890 10.123484 3.780464 11.671818 11.503569 29 C 9.393281 8.695333 3.763727 10.681450 10.061743 30 C 10.435631 9.928696 4.269674 11.760289 11.305882 31 C 11.783406 11.148095 5.704807 13.093039 12.514809 32 H 2.751407 3.851868 4.310040 3.981764 4.822133 33 H 4.138312 4.472211 3.620809 5.461273 5.724144 34 H 2.923602 4.159666 4.700334 4.202386 5.157163 35 H 4.563385 3.834227 4.110418 5.585216 4.990104 36 H 3.374205 3.007343 5.356601 4.161286 3.855836 37 H 4.556239 4.632460 4.321515 5.524828 5.586081 38 H 3.997424 2.871702 4.913505 5.045311 4.186120 39 H 3.350879 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414555 4.632632 7.091805 4.060815 5.146063 43 H 7.573219 8.317967 2.212405 8.918448 9.575401 44 H 5.569857 4.710402 8.037832 6.064803 5.264537 45 H 9.262243 9.535609 2.740302 10.628133 10.875714 46 H 7.297639 6.559058 2.673466 8.561859 7.928763 47 H 11.253148 11.158431 4.654719 12.618739 12.536236 48 H 9.718703 8.766112 4.630886 10.953011 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793270 8.844621 0.000000 24 C 7.844317 2.537825 9.783697 0.000000 25 C 2.091393 7.716381 5.337610 8.016578 0.000000 26 C 8.970016 3.031377 11.090906 1.400558 9.219879 27 C 7.913521 3.763517 9.722090 1.400302 7.724013 28 C 10.000729 4.411472 12.189547 2.421720 10.039189 29 C 9.061528 4.946478 10.952492 2.422072 8.679551 30 C 10.042878 5.207788 12.128154 2.794147 9.795114 31 C 11.275011 6.618961 13.399871 4.229302 10.875881 32 H 4.832789 4.220995 4.847037 5.694017 5.970492 33 H 3.238778 3.841951 6.110399 4.619031 3.884618 34 H 2.644442 4.520559 5.145936 5.959132 4.136297 35 H 6.343654 4.880917 5.734590 4.919091 6.513713 36 H 6.019729 5.791724 4.337009 6.413595 6.495817 37 H 6.910556 4.656839 5.955429 5.393355 7.551925 38 H 3.704336 5.656418 5.086936 5.589526 3.183995 39 H 4.594706 7.261944 3.369083 7.390190 4.181227 40 H 4.723382 8.516582 2.161418 9.974079 6.027765 41 H 5.582914 9.420939 2.144300 9.812203 5.307571 42 H 1.080323 6.936738 4.875446 8.215148 3.150750 43 H 7.627750 1.079889 9.814908 2.942625 8.521002 44 H 3.135670 8.553266 5.900988 8.606405 1.080418 45 H 9.185464 2.744341 11.344479 2.162237 9.660093 46 H 7.223746 4.025717 8.807943 2.146646 6.915046 47 H 10.900803 5.074521 13.184994 3.404343 11.001698 48 H 9.329004 5.884779 11.093801 3.405026 8.709149 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149689 8.073708 7.528159 8.391180 33 H 5.758957 4.830512 6.833901 6.069250 6.967604 34 H 7.025214 6.364669 8.232659 7.674864 8.519498 35 H 6.212857 4.763064 7.164328 5.943657 7.049490 36 H 7.669952 6.423704 8.739162 7.662443 8.737022 37 H 6.492281 5.654852 7.606790 6.901469 7.786380 38 H 6.948994 5.179114 7.790939 6.255666 7.490799 39 H 8.783234 6.971785 9.664337 8.044707 9.337178 40 H 11.151328 10.208022 12.382157 11.535918 12.559336 41 H 11.193954 9.449611 12.122888 10.524902 11.819763 42 H 9.272508 8.450311 10.385372 9.655898 10.560184 43 H 2.929251 4.299337 4.257651 5.299999 5.282692 44 H 9.813487 8.163284 10.525529 8.999747 10.154584 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282075 3.310854 0.000000 34 H 9.883855 2.593217 1.778188 0.000000 35 H 8.298827 3.058448 4.284855 4.731616 0.000000 36 H 10.024751 2.492396 4.744208 4.530217 1.775857 37 H 9.105255 2.474202 4.898340 4.856634 1.774408 38 H 8.657919 4.034870 2.573318 3.479222 3.482204 39 H 10.487597 4.308080 4.508497 4.616914 3.521164 40 H 13.918805 4.511531 6.141417 4.677859 6.460460 41 H 12.965118 5.798284 6.571213 6.156886 5.546326 42 H 11.840535 4.756646 3.631759 2.540476 6.742608 43 H 6.622567 5.156266 4.672195 5.294768 5.939023 44 H 11.140207 6.907511 4.774928 5.187968 7.120482 45 H 4.583583 6.827938 6.013159 7.077842 6.645025 46 H 4.597191 5.590498 4.285747 5.829793 3.961720 47 H 2.675920 8.947400 7.748266 9.090543 8.164332 48 H 2.675821 8.060433 6.520175 8.177971 6.189026 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816086 0.000000 39 H 3.154559 4.693013 2.392689 0.000000 40 H 4.968633 6.177919 6.022879 4.948371 0.000000 41 H 4.521348 6.287881 4.732908 2.493789 4.298143 42 H 6.245737 7.042988 4.521806 5.253118 4.320200 43 H 6.830257 5.623414 6.644898 8.319737 9.356416 44 H 7.183591 8.308028 3.707793 4.555660 6.826782 45 H 7.949679 6.654849 7.500686 9.294884 11.201958 46 H 5.632542 5.100740 4.220704 5.945022 9.441378 47 H 9.706962 8.492625 8.837127 10.725133 13.291807 48 H 7.933025 7.349288 6.311251 8.010014 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464137 7.607847 0.000000 44 H 5.538036 4.166698 9.360873 0.000000 45 H 11.637431 9.366081 2.295001 10.335442 0.000000 46 H 8.426560 7.829792 4.766132 7.324198 4.295011 47 H 13.175867 11.238839 4.714294 11.498317 2.454709 48 H 10.460491 10.016914 6.315934 8.906152 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554919937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133774915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000566 -0.000003529 -0.000002337 2 9 0.000000403 -0.000002283 -0.000000325 3 9 -0.000000347 0.000002064 0.000000513 4 8 -0.000000292 0.000001682 0.000000679 5 7 0.000000097 -0.000001015 0.000003356 6 7 -0.000000029 -0.000000443 -0.000001617 7 7 -0.000000092 0.000000418 0.000004002 8 7 0.000000514 -0.000000819 0.000005844 9 7 -0.000000501 0.000001941 -0.000000531 10 6 -0.000000003 0.000000157 0.000000156 11 6 0.000000005 -0.000000372 -0.000001824 12 6 0.000000340 -0.000001412 0.000001527 13 6 -0.000000158 0.000000699 0.000000251 14 6 -0.000000276 0.000001190 -0.000003149 15 6 0.000000267 -0.000001237 -0.000001938 16 6 0.000000129 -0.000000542 -0.000000066 17 6 -0.000000390 0.000002438 0.000000645 18 6 0.000000174 -0.000001543 -0.000001835 19 6 0.000000013 -0.000000133 0.000000040 20 6 -0.000000476 0.000002916 0.000000695 21 6 0.000000405 -0.000001500 0.000004350 22 6 0.000000561 -0.000003344 -0.000002168 23 6 -0.000000311 0.000001605 0.000000443 24 6 0.000000160 -0.000000833 -0.000001605 25 6 -0.000000133 0.000000748 0.000005756 26 6 0.000000293 -0.000001833 -0.000002131 27 6 -0.000000184 0.000000953 -0.000000871 28 6 0.000000087 -0.000001155 -0.000001779 29 6 -0.000000382 0.000001638 -0.000000579 30 6 -0.000000235 0.000000610 -0.000001033 31 6 0.000000060 0.000001445 -0.000000987 32 1 0.000000209 -0.000001432 -0.000002179 33 1 0.000000338 -0.000001496 0.000001665 34 1 0.000000464 -0.000002597 0.000001103 35 1 -0.000000458 0.000002207 -0.000002757 36 1 -0.000000374 0.000001764 -0.000003094 37 1 -0.000000213 0.000000711 -0.000004524 38 1 -0.000000292 0.000001823 0.000001949 39 1 -0.000000600 0.000003419 0.000000814 40 1 0.000000207 -0.000001164 -0.000000164 41 1 -0.000000742 0.000004289 0.000000979 42 1 0.000000623 -0.000002866 0.000003803 43 1 0.000000743 -0.000004436 -0.000002381 44 1 -0.000000155 0.000001631 0.000006704 45 1 0.000000499 -0.000003163 -0.000002676 46 1 -0.000000313 0.000001679 -0.000000475 47 1 0.000000312 -0.000001879 -0.000002221 48 1 -0.000000515 0.000002999 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000083 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 3.18D-12 DEPred=-1.43D-11 R=-2.23D-01 Trust test=-2.23D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00288 0.00349 0.00473 0.00666 Eigenvalues --- 0.00879 0.01011 0.01112 0.01473 0.01526 Eigenvalues --- 0.01739 0.01880 0.01973 0.02101 0.02106 Eigenvalues --- 0.02135 0.02161 0.02168 0.02197 0.02205 Eigenvalues --- 0.02213 0.02216 0.02231 0.02251 0.02263 Eigenvalues --- 0.02274 0.02286 0.02304 0.02345 0.02481 Eigenvalues --- 0.02511 0.02692 0.03016 0.03179 0.03972 Eigenvalues --- 0.04942 0.05129 0.05214 0.05512 0.05611 Eigenvalues --- 0.05694 0.06071 0.06366 0.06530 0.07038 Eigenvalues --- 0.07839 0.08434 0.08480 0.09334 0.12153 Eigenvalues --- 0.14461 0.14941 0.15492 0.15924 0.15998 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16034 0.16095 0.16167 0.16411 0.17080 Eigenvalues --- 0.17655 0.19328 0.20556 0.21965 0.22213 Eigenvalues --- 0.22872 0.22993 0.23349 0.23904 0.24184 Eigenvalues --- 0.24259 0.24751 0.24851 0.24991 0.25179 Eigenvalues --- 0.25436 0.25885 0.26251 0.26677 0.27259 Eigenvalues --- 0.28507 0.29187 0.29757 0.31015 0.32102 Eigenvalues --- 0.32431 0.32597 0.33397 0.34517 0.34519 Eigenvalues --- 0.34617 0.34668 0.34780 0.34917 0.35198 Eigenvalues --- 0.35459 0.35489 0.35572 0.35610 0.35663 Eigenvalues --- 0.35738 0.35821 0.36024 0.36077 0.36195 Eigenvalues --- 0.36359 0.40250 0.41673 0.42145 0.42588 Eigenvalues --- 0.43098 0.43649 0.44191 0.46054 0.46294 Eigenvalues --- 0.46581 0.46858 0.47603 0.47823 0.47855 Eigenvalues --- 0.48563 0.49056 0.49817 0.50617 0.52305 Eigenvalues --- 0.52478 0.53522 0.55219 0.56426 0.61078 Eigenvalues --- 0.64093 0.65639 1.28592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.75096983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55375 0.44625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 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D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000015 0.000004 NO Predicted change in Energy=-2.485627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763638 -1.700294 2.596317 2 9 0 -3.549662 -1.001978 1.765918 3 9 0 -6.991693 -0.957342 -1.399726 4 8 0 -0.814812 0.237184 -1.265043 5 7 0 -2.120103 2.019272 0.700931 6 7 0 1.556022 -1.052325 0.249748 7 7 0 -1.849538 2.725930 -0.421274 8 7 0 -3.659711 3.572203 0.623228 9 7 0 8.633983 0.988778 -1.670953 10 6 0 -1.514323 -0.222079 -0.134167 11 6 0 -0.878580 -1.580393 0.289255 12 6 0 -1.368051 0.817726 1.004614 13 6 0 -2.998791 -0.433051 -0.467719 14 6 0 -0.819058 -2.561673 -0.885907 15 6 0 0.489749 -1.407752 0.897995 16 6 0 -3.943014 -0.807258 0.486958 17 6 0 -3.470917 -0.246534 -1.766917 18 6 0 2.659370 -0.983864 1.074632 19 6 0 -5.286037 -0.989764 0.207522 20 6 0 -4.810012 -0.418965 -2.100421 21 6 0 -3.204841 2.529820 1.300476 22 6 0 2.418024 -1.299669 2.383128 23 6 0 -5.695235 -0.787683 -1.101142 24 6 0 3.954493 -0.573917 0.498162 25 6 0 -2.799917 3.644693 -0.422027 26 6 0 5.152626 -0.726664 1.207180 27 6 0 3.991156 -0.017155 -0.786174 28 6 0 6.358184 -0.324368 0.655412 29 6 0 5.191288 0.386643 -1.349566 30 6 0 6.380412 0.235373 -0.627550 31 6 0 7.626700 0.651744 -1.204674 32 1 0 -1.529846 -1.997161 1.062282 33 1 0 -0.314026 1.082030 1.108782 34 1 0 -1.736517 0.429507 1.952989 35 1 0 -0.160762 -2.178921 -1.666578 36 1 0 -1.815333 -2.714730 -1.307451 37 1 0 -0.436303 -3.526750 -0.545883 38 1 0 -1.013360 1.183848 -1.365597 39 1 0 -2.758265 0.035196 -2.532154 40 1 0 -5.982872 -1.277146 0.984384 41 1 0 -5.163852 -0.271737 -3.113467 42 1 0 -3.614349 2.120757 2.212654 43 1 0 3.102972 -1.306444 3.217970 44 1 0 -2.867353 4.390607 -1.200724 45 1 0 5.153012 -1.174042 2.194827 46 1 0 3.064981 0.097237 -1.336616 47 1 0 7.281080 -0.447441 1.210463 48 1 0 5.211043 0.819371 -2.343323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755884 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073817 3.507960 6.083205 2.957140 0.000000 6 N 2.560102 5.326285 8.705930 3.094880 4.811670 7 N 5.960370 4.644516 6.400439 2.824263 1.353483 8 N 7.159492 4.716034 5.975887 4.772984 2.188156 9 N 9.347890 12.814694 15.748737 9.487328 11.060657 10 C 3.850944 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106408 6.372676 2.392382 3.829940 12 C 3.663065 2.941144 6.368443 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113517 6.398383 2.824422 5.019545 15 C 1.744963 4.151479 7.839283 3.014370 4.312152 16 C 5.234452 1.352176 3.588390 3.734436 3.370172 17 C 6.251615 3.613560 3.610532 2.746043 3.612319 18 C 2.534284 6.247421 9.963240 4.362909 5.657016 19 C 6.542917 2.333184 2.343834 4.864741 4.395554 20 C 7.400455 4.108158 2.353839 4.134006 4.585650 21 C 5.943223 3.578985 5.813057 4.189309 1.340437 22 C 1.715500 6.006899 10.147410 5.110998 5.868539 23 C 7.498074 3.587400 1.341171 4.989563 4.889585 24 C 3.981525 7.622518 11.116114 5.149083 6.608061 25 C 7.097762 5.190450 6.301238 4.032672 2.089301 26 C 4.705409 8.724552 12.423110 6.530790 7.790317 27 C 4.969011 8.021656 11.040080 4.836458 6.611051 28 C 6.079410 9.992886 13.521962 7.446835 8.796367 29 C 6.287240 9.382894 12.256992 6.008554 7.767011 30 C 6.759310 10.289124 13.447379 7.223410 8.786689 31 C 8.190313 11.682049 14.707978 8.451901 10.025050 32 H 2.775151 2.359057 6.080665 3.304544 4.075624 33 H 3.333984 3.904388 7.419089 2.568968 2.075254 34 H 3.346745 2.317679 6.385994 3.352949 2.059645 35 H 4.388152 4.965064 6.944428 2.535068 5.202782 36 H 4.787440 3.922628 5.467324 3.117152 5.151433 37 H 3.827431 4.627299 7.092534 3.850670 5.928582 38 H 5.212750 4.584435 6.350301 0.972474 2.488645 39 H 6.458866 4.491710 4.493266 2.328815 3.846641 40 H 6.949301 2.570414 2.608443 5.836263 5.086030 41 H 8.353296 5.191075 2.597685 4.752874 5.390989 42 H 5.823607 3.155191 5.824983 4.845579 2.127998 43 H 2.452357 6.816061 11.106181 6.150547 6.684039 44 H 8.043674 6.192453 6.756503 4.633355 3.130160 45 H 4.439002 8.714935 12.667345 7.041107 8.082523 46 H 4.898496 7.388335 10.112014 3.882976 5.893294 47 H 6.779918 10.859144 14.518441 8.493546 9.732756 48 H 7.108317 9.846477 12.367451 6.149192 8.028259 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980661 2.254749 0.000000 9 N 7.612669 10.699701 12.769976 0.000000 10 C 3.203704 2.980865 4.424129 10.335183 0.000000 11 C 2.491527 4.471245 5.864765 10.046488 1.558355 12 C 3.552059 2.430273 3.603374 10.355125 1.549004 13 C 4.652374 3.361861 4.203456 11.780952 1.536038 14 C 3.034609 5.407080 6.926127 10.128277 2.553861 15 C 1.297494 4.929509 6.487948 8.869690 2.547053 16 C 5.509603 4.206060 4.390729 12.886550 2.574252 17 C 5.475980 3.643511 4.509012 12.168148 2.548476 18 C 1.379310 6.027483 7.803351 6.864807 4.411487 19 C 6.842476 5.100128 4.860997 14.184861 3.864185 20 C 6.815485 4.634038 4.966979 13.524318 3.842719 21 C 6.049927 2.199939 1.323682 12.302925 3.533978 22 C 2.314203 6.502477 7.985690 7.765998 4.791798 23 C 7.380764 5.253293 5.111303 14.450156 4.328392 24 C 2.458302 6.739520 8.670759 5.389314 5.516482 25 C 6.441077 1.321873 1.355381 11.804567 4.085039 26 C 3.736080 7.975122 9.822350 4.831795 6.819240 27 C 2.841582 6.463077 8.567710 4.832244 5.547738 28 C 4.873935 8.822146 10.749070 3.509358 7.912664 29 C 4.224168 7.477113 9.611446 3.509702 6.841999 30 C 5.069768 8.601017 10.653776 2.595168 7.923353 31 C 6.470883 9.732165 11.800567 1.160012 9.244882 32 H 3.327988 4.960920 5.978872 10.940285 2.140712 33 H 2.964877 2.720529 4.198849 9.370299 2.164794 34 H 3.992202 3.305066 3.917075 10.999683 2.197762 35 H 2.808714 5.334820 7.110646 9.347828 2.830131 36 H 4.068722 5.512465 6.830431 11.092174 2.771374 37 H 3.274930 6.411612 7.883674 10.194404 3.500355 38 H 3.769819 1.992224 4.082014 9.654146 1.934945 39 H 5.247357 3.538594 4.824879 11.464481 2.713655 40 H 7.577939 5.923255 5.389221 15.027897 4.725702 41 H 7.554948 5.217144 5.567873 13.930183 4.711450 42 H 6.376064 3.227750 2.152911 12.899048 3.925119 43 H 3.356780 7.350612 8.733142 7.730570 5.807933 44 H 7.162096 2.101104 2.150446 12.003095 4.923931 45 H 4.091024 8.431457 10.132169 5.633757 7.126275 46 H 2.472853 5.648042 7.819071 5.649815 4.745300 47 H 5.836535 9.803113 11.670617 3.492225 8.900445 48 H 4.856587 7.561814 9.750322 3.492463 7.155105 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166635 3.088523 1.393913 3.836904 4.492096 17 C 3.567525 3.638142 1.394850 3.628829 4.912948 18 C 3.672840 4.412567 5.890418 4.293327 2.217687 19 C 4.447606 4.387823 2.448954 4.860081 5.831910 20 C 4.745062 4.797681 2.438531 4.689771 6.168927 21 C 4.829897 2.528359 3.456527 6.032871 5.414467 22 C 3.915445 4.551706 6.182252 4.770529 2.436298 23 C 5.075604 5.073073 2.792454 5.193310 6.529553 24 C 4.941178 5.524730 7.021463 5.352907 3.586029 25 C 5.612396 3.475239 4.082847 6.531307 6.171836 26 C 6.160105 6.704134 8.326891 6.588573 4.722489 27 C 5.226336 5.711833 7.009546 5.442672 4.126746 28 C 7.354075 7.817994 9.424766 7.674242 5.972528 29 C 6.587736 6.982330 8.278101 6.710574 5.511429 30 C 7.538601 7.939885 9.404349 7.728038 6.302940 31 C 8.919308 9.263587 10.706117 9.042040 7.720026 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184544 2.624786 34 H 2.746592 1.088989 2.863070 4.224716 3.073239 35 H 2.167668 4.191981 3.541148 1.090550 2.755885 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726263 38 H 3.224551 2.424407 2.713390 3.781109 3.754940 39 H 3.755488 3.879919 2.130493 3.635159 4.939394 40 H 5.160325 5.068084 3.424301 5.640299 6.474515 41 H 5.626247 5.705578 3.422498 5.392871 7.024639 42 H 4.988226 2.864106 3.753032 6.272151 5.569769 43 H 4.950271 5.422278 7.181827 5.813753 3.495924 44 H 6.467464 4.458351 4.880804 7.254572 7.021090 45 H 6.338488 6.921561 8.607562 6.861637 4.845866 46 H 4.583621 5.064804 6.148620 4.728499 3.726969 47 H 8.289286 8.743597 10.415962 8.630005 6.866004 48 H 7.054987 7.381948 8.513979 7.065241 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796946 0.000000 19 C 1.383873 2.783067 7.992584 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513232 4.145822 6.840025 4.232423 4.778913 22 C 6.655879 7.280906 1.367531 8.011358 8.551161 23 C 2.364894 2.384049 8.635502 1.385959 1.384966 24 C 7.900962 7.770102 1.475710 9.254448 9.142931 25 C 4.685381 4.171405 7.312137 5.296728 4.834337 26 C 9.124466 9.134620 2.509990 10.489721 10.501860 27 C 8.074415 7.529741 2.484106 9.380816 8.907819 28 C 10.313885 10.123485 3.780464 11.671814 11.503571 29 C 9.393279 8.695338 3.763727 10.681450 10.061749 30 C 10.435627 9.928699 4.269674 11.760287 11.305887 31 C 11.783403 11.148100 5.704807 13.093038 12.514814 32 H 2.751408 3.851859 4.310040 3.981763 4.822124 33 H 4.138311 4.472213 3.620796 5.461272 5.724147 34 H 2.923604 4.159673 4.700314 4.202390 5.157171 35 H 4.563398 3.834229 4.110419 5.585230 4.990108 36 H 3.374223 3.007334 5.356602 4.161303 3.855832 37 H 4.556251 4.632453 4.321519 5.524838 5.586076 38 H 3.997416 2.871696 4.913515 5.045302 4.186113 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865454 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414574 4.632669 7.091778 4.060842 5.146107 43 H 7.573211 8.317964 2.212405 8.918439 9.575396 44 H 5.569839 4.710407 8.037838 6.064782 5.264538 45 H 9.262237 9.535609 2.740302 10.628127 10.875713 46 H 7.297639 6.559063 2.673466 8.561860 7.928769 47 H 11.253142 11.158432 4.654719 12.618734 12.536238 48 H 9.718702 8.766118 4.630887 10.953012 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888667 0.000000 23 C 4.793294 8.844616 0.000000 24 C 7.844295 2.537825 9.783697 0.000000 25 C 2.091393 7.716380 5.337605 8.016576 0.000000 26 C 8.969986 3.031376 11.090905 1.400558 9.219872 27 C 7.913504 3.763517 9.722092 1.400302 7.724015 28 C 10.000697 4.411471 12.189547 2.421720 10.039180 29 C 9.061507 4.946479 10.952495 2.422072 8.679550 30 C 10.042850 5.207788 12.128156 2.794147 9.795108 31 C 11.274982 6.618961 13.399874 4.229302 10.875874 32 H 4.832794 4.220995 4.847031 5.694017 5.970492 33 H 3.238773 3.841946 6.110401 4.619013 3.884620 34 H 2.644440 4.520540 5.145942 5.959110 4.136296 35 H 6.343664 4.880916 5.734601 4.919092 6.513719 36 H 6.019745 5.791725 4.337016 6.413596 6.495818 37 H 6.910563 4.656842 5.955431 5.393361 7.551928 38 H 3.704346 5.656429 5.086927 5.589535 3.184003 39 H 4.594740 7.261944 3.369082 7.390193 4.181249 40 H 4.723385 8.516575 2.161418 9.974075 6.027744 41 H 5.582951 9.420936 2.144300 9.812206 5.307585 42 H 1.080323 6.936707 4.875485 8.215116 3.150750 43 H 7.627726 1.079889 9.814901 2.942625 8.521000 44 H 3.135670 8.553271 5.900976 8.606410 1.080418 45 H 9.185432 2.744340 11.344476 2.162237 9.660084 46 H 7.223738 4.025718 8.807947 2.146646 6.915053 47 H 10.900767 5.074520 13.184993 3.404343 11.001686 48 H 9.328988 5.884779 11.093806 3.405026 8.709151 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803719 6.149688 8.073710 7.528159 8.391180 33 H 5.758937 4.830492 6.833878 6.069228 6.967580 34 H 7.025188 6.364649 8.232632 7.674842 8.519472 35 H 6.212861 4.763063 7.164333 5.943657 7.049493 36 H 7.669957 6.423703 8.739167 7.662443 8.737025 37 H 6.492291 5.654855 7.606800 6.901474 7.786388 38 H 6.949002 5.179123 7.790946 6.255673 7.490806 39 H 8.783237 6.971791 9.664342 8.044714 9.337184 40 H 11.151323 10.208021 12.382151 11.535917 12.559332 41 H 11.193957 9.449617 12.122892 10.524910 11.819770 42 H 9.272467 8.450286 10.385329 9.655869 10.560145 43 H 2.929250 4.299338 4.257650 5.300000 5.282692 44 H 9.813487 8.163293 10.525528 8.999754 10.154587 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282050 3.310860 0.000000 34 H 9.883828 2.593220 1.778188 0.000000 35 H 8.298831 3.058448 4.284847 4.731614 0.000000 36 H 10.024755 2.492397 4.744206 4.530222 1.775857 37 H 9.105264 2.474201 4.898339 4.856634 1.774408 38 H 8.657925 4.034869 2.573322 3.479224 3.482201 39 H 10.487604 4.308069 4.508501 4.616921 3.521158 40 H 13.918802 4.511533 6.141417 4.677862 6.460477 41 H 12.965127 5.798273 6.571216 6.156894 5.546327 42 H 11.840495 4.756654 3.631751 2.540473 6.742620 43 H 6.622567 5.156266 4.672190 5.294749 5.939023 44 H 11.140209 6.907510 4.774932 5.187967 7.120487 45 H 4.583583 6.827940 6.013141 7.077815 6.645031 46 H 4.597191 5.590496 4.285730 5.829777 3.961716 47 H 2.675920 8.947402 7.748243 9.090514 8.164338 48 H 2.675821 8.060432 6.520154 8.177951 6.189025 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980635 4.816083 0.000000 39 H 3.154538 4.692999 2.392687 0.000000 40 H 4.968655 6.177933 6.022870 4.948371 0.000000 41 H 4.521337 6.287870 4.732902 2.493788 4.298142 42 H 6.245761 7.042999 4.521816 5.253156 4.320219 43 H 6.830259 5.623417 6.644910 8.319737 9.356406 44 H 7.183589 8.308029 3.707799 4.555679 6.826755 45 H 7.949686 6.654861 7.500694 9.294886 11.201951 46 H 5.632538 5.100739 4.220714 5.945028 9.441378 47 H 9.706968 8.492638 8.837133 10.725138 13.291800 48 H 7.933024 7.349291 6.311258 8.010022 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040906 0.000000 43 H 10.464134 7.607810 0.000000 44 H 5.538045 4.166698 9.360877 0.000000 45 H 11.637432 9.366036 2.294998 10.335440 0.000000 46 H 8.426567 7.829777 4.766133 7.324212 4.295011 47 H 13.175871 11.238790 4.714293 11.498314 2.454709 48 H 10.460501 10.016890 6.315935 8.906163 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557315078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136170217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3594 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2402 911. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000555 -0.000003511 -0.000002372 2 9 0.000000376 -0.000002351 -0.000000359 3 9 -0.000000500 0.000002040 0.000000431 4 8 -0.000000373 0.000001777 0.000000526 5 7 -0.000000099 -0.000000806 0.000003425 6 7 -0.000000117 -0.000000526 -0.000001600 7 7 0.000000257 0.000000676 0.000004394 8 7 0.000000114 -0.000000914 0.000005697 9 7 -0.000000414 0.000001910 -0.000000623 10 6 -0.000000094 0.000000148 0.000000326 11 6 0.000000053 -0.000000404 -0.000001773 12 6 0.000000286 -0.000001302 0.000001405 13 6 -0.000000221 0.000000632 0.000000308 14 6 -0.000000306 0.000001183 -0.000003124 15 6 0.000000270 -0.000001162 -0.000001954 16 6 0.000000402 -0.000000483 -0.000000159 17 6 -0.000000443 0.000002511 0.000000623 18 6 0.000000267 -0.000001481 -0.000001736 19 6 -0.000000194 -0.000000215 -0.000000100 20 6 -0.000000406 0.000002969 0.000000646 21 6 0.000000596 -0.000001912 0.000004237 22 6 0.000000556 -0.000003354 -0.000002165 23 6 -0.000000117 0.000001559 0.000000683 24 6 0.000000134 -0.000000855 -0.000001622 25 6 0.000000081 0.000000659 0.000005660 26 6 0.000000341 -0.000001785 -0.000002120 27 6 -0.000000184 0.000000973 -0.000000888 28 6 0.000000092 -0.000001109 -0.000002004 29 6 -0.000000155 0.000001626 -0.000000473 30 6 -0.000000090 0.000000620 -0.000001111 31 6 -0.000000314 0.000001379 -0.000000778 32 1 0.000000241 -0.000001470 -0.000002173 33 1 0.000000300 -0.000001501 0.000001649 34 1 0.000000466 -0.000002588 0.000001089 35 1 -0.000000473 0.000002200 -0.000002744 36 1 -0.000000392 0.000001760 -0.000003098 37 1 -0.000000211 0.000000699 -0.000004530 38 1 -0.000000186 0.000001841 0.000001951 39 1 -0.000000589 0.000003494 0.000000863 40 1 0.000000253 -0.000001217 -0.000000143 41 1 -0.000000768 0.000004328 0.000000994 42 1 0.000000508 -0.000002884 0.000003772 43 1 0.000000763 -0.000004449 -0.000002392 44 1 -0.000000157 0.000001695 0.000006707 45 1 0.000000490 -0.000003181 -0.000002655 46 1 -0.000000329 0.000001711 -0.000000469 47 1 0.000000275 -0.000001918 -0.000002224 48 1 -0.000000545 0.000002988 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000001853 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 0.000000123 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -8.64D-12 DEPred=-2.49D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00269 0.00323 0.00538 0.00662 Eigenvalues --- 0.00906 0.00966 0.01199 0.01471 0.01515 Eigenvalues --- 0.01718 0.01874 0.01959 0.02101 0.02111 Eigenvalues --- 0.02145 0.02163 0.02176 0.02197 0.02206 Eigenvalues --- 0.02210 0.02214 0.02233 0.02252 0.02260 Eigenvalues --- 0.02275 0.02286 0.02301 0.02348 0.02494 Eigenvalues --- 0.02517 0.02709 0.02969 0.03274 0.03961 Eigenvalues --- 0.04950 0.05214 0.05262 0.05554 0.05611 Eigenvalues --- 0.05696 0.06048 0.06399 0.06554 0.07209 Eigenvalues --- 0.07810 0.08269 0.08564 0.09320 0.12220 Eigenvalues --- 0.14272 0.15257 0.15285 0.15899 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16025 0.16080 0.16162 0.16428 0.17065 Eigenvalues --- 0.17671 0.19624 0.21101 0.21932 0.22090 Eigenvalues --- 0.22752 0.22844 0.23182 0.23768 0.24007 Eigenvalues --- 0.24230 0.24690 0.24867 0.25007 0.25207 Eigenvalues --- 0.25429 0.25884 0.26327 0.26557 0.27436 Eigenvalues --- 0.28655 0.29364 0.29768 0.30650 0.32026 Eigenvalues --- 0.32399 0.32654 0.33817 0.34509 0.34523 Eigenvalues --- 0.34615 0.34664 0.34840 0.35025 0.35186 Eigenvalues --- 0.35462 0.35488 0.35558 0.35604 0.35655 Eigenvalues --- 0.35723 0.35806 0.36014 0.36062 0.36181 Eigenvalues --- 0.36505 0.39955 0.41753 0.42118 0.42594 Eigenvalues --- 0.43053 0.43642 0.43994 0.45989 0.46217 Eigenvalues --- 0.46593 0.46863 0.47559 0.47784 0.47829 Eigenvalues --- 0.48555 0.49032 0.49466 0.50629 0.52163 Eigenvalues --- 0.52485 0.53511 0.55234 0.56452 0.61362 Eigenvalues --- 0.64350 0.66255 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.90715337D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18020 0.41119 0.40861 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 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 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-0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13720 -0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 -0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92625 0.00000 0.00001 0.00000 0.00001 -2.92624 D90 0.21696 0.00000 0.00001 0.00000 0.00001 0.21697 D91 0.22997 0.00000 0.00001 -0.00000 0.00001 0.22998 D92 -2.91001 0.00000 0.00001 -0.00000 0.00001 -2.91000 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 0.00000 0.00000 0.02392 D103 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.144415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700287 2.596322 2 9 0 -3.549662 -1.001994 1.765915 3 9 0 -6.991690 -0.957345 -1.399732 4 8 0 -0.814811 0.237187 -1.265037 5 7 0 -2.120109 2.019273 0.700933 6 7 0 1.556023 -1.052322 0.249751 7 7 0 -1.849531 2.725936 -0.421268 8 7 0 -3.659721 3.572199 0.623213 9 7 0 8.633985 0.988767 -1.670964 10 6 0 -1.514323 -0.222077 -0.134162 11 6 0 -0.878579 -1.580390 0.289262 12 6 0 -1.368058 0.817728 1.004619 13 6 0 -2.998791 -0.433052 -0.467718 14 6 0 -0.819057 -2.561671 -0.885900 15 6 0 0.489750 -1.407747 0.897999 16 6 0 -3.943013 -0.807267 0.486956 17 6 0 -3.470916 -0.246526 -1.766915 18 6 0 2.659372 -0.983860 1.074634 19 6 0 -5.286037 -0.989775 0.207518 20 6 0 -4.810010 -0.418959 -2.100421 21 6 0 -3.204857 2.529816 1.300464 22 6 0 2.418027 -1.299665 2.383131 23 6 0 -5.695233 -0.787686 -1.101146 24 6 0 3.954495 -0.573916 0.498161 25 6 0 -2.799913 3.644696 -0.422031 26 6 0 5.152630 -0.726671 1.207175 27 6 0 3.991156 -0.017149 -0.786172 28 6 0 6.358187 -0.324378 0.655404 29 6 0 5.191288 0.386647 -1.349566 30 6 0 6.380413 0.235369 -0.627555 31 6 0 7.626702 0.651737 -1.204681 32 1 0 -1.529843 -1.997158 1.062289 33 1 0 -0.314034 1.082033 1.108794 34 1 0 -1.736530 0.429509 1.952993 35 1 0 -0.160765 -2.178918 -1.666573 36 1 0 -1.815333 -2.714732 -1.307441 37 1 0 -0.436299 -3.526747 -0.545876 38 1 0 -1.013353 1.183853 -1.365586 39 1 0 -2.758264 0.035211 -2.532149 40 1 0 -5.982871 -1.277165 0.984377 41 1 0 -5.163849 -0.271723 -3.113467 42 1 0 -3.614376 2.120749 2.212635 43 1 0 3.102977 -1.306439 3.217971 44 1 0 -2.867341 4.390611 -1.200726 45 1 0 5.153016 -1.174053 2.194821 46 1 0 3.064980 0.097249 -1.336611 47 1 0 7.281085 -0.447457 1.210452 48 1 0 5.211042 0.819378 -2.343322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599501 4.266339 6.292765 0.000000 5 N 5.073820 3.507972 6.083203 2.957139 0.000000 6 N 2.560102 5.326285 8.705931 3.094879 4.811674 7 N 5.960366 4.644532 6.400450 2.824263 1.353483 8 N 7.159498 4.716050 5.975877 4.772976 2.188156 9 N 9.347890 12.814700 15.748735 9.487328 11.060667 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106402 6.372677 2.392383 3.829940 12 C 3.663067 2.941149 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113504 6.398381 2.824424 5.019544 15 C 1.744963 4.151478 7.839285 3.014368 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370178 17 C 6.251619 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247424 9.963242 4.362908 5.657022 19 C 6.542921 2.333184 2.343834 4.864741 4.395558 20 C 7.400459 4.108158 2.353839 4.134006 4.585643 21 C 5.943231 3.578997 5.813043 4.189303 1.340436 22 C 1.715500 6.006903 10.147414 5.110996 5.868545 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981525 7.622521 11.116114 5.149082 6.608068 25 C 7.097761 5.190468 6.301244 4.032667 2.089301 26 C 4.705409 8.724556 12.423111 6.530789 7.790329 27 C 4.969011 8.021659 11.040078 4.836457 6.611055 28 C 6.079410 9.992891 13.521962 7.446835 8.796379 29 C 6.287240 9.382898 12.256990 6.008554 7.767016 30 C 6.759310 10.289129 13.447378 7.223409 8.786699 31 C 8.190314 11.682054 14.707977 8.451901 10.025060 32 H 2.775151 2.359048 6.080669 3.304544 4.075624 33 H 3.333981 3.904390 7.419087 2.568971 2.075253 34 H 3.346754 2.317681 6.385988 3.352949 2.059645 35 H 4.388153 4.965053 6.944422 2.535069 5.202781 36 H 4.787439 3.922612 5.467321 3.117157 5.151432 37 H 3.827430 4.627287 7.092535 3.850671 5.928582 38 H 5.212743 4.584440 6.350308 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328814 3.846629 40 H 6.949304 2.570413 2.608444 5.836263 5.086037 41 H 8.353301 5.191075 2.597685 4.752874 5.390980 42 H 5.823622 3.155198 5.824956 4.845572 2.127998 43 H 2.452357 6.816067 11.106186 6.150545 6.684046 44 H 8.043671 6.192472 6.756515 4.633351 3.130160 45 H 4.439002 8.714940 12.667347 7.041106 8.082536 46 H 4.898496 7.388336 10.112012 3.882974 5.893294 47 H 6.779918 10.859150 14.518442 8.493546 9.732770 48 H 7.108316 9.846479 12.367448 6.149191 8.028262 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980663 2.254749 0.000000 9 N 7.612669 10.699700 12.769987 0.000000 10 C 3.203705 2.980868 4.424125 10.335186 0.000000 11 C 2.491527 4.471246 5.864763 10.046488 1.558355 12 C 3.552065 2.430273 3.603374 10.355137 1.549004 13 C 4.652375 3.361869 4.203450 11.780953 1.536038 14 C 3.034608 5.407083 6.926121 10.128275 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547054 16 C 5.509603 4.206074 4.390734 12.886553 2.574251 17 C 5.475981 3.643513 4.508993 12.168146 2.548477 18 C 1.379310 6.027479 7.803358 6.864807 4.411489 19 C 6.842476 5.100142 4.861000 14.184862 3.864185 20 C 6.815485 4.634043 4.966959 13.524316 3.842718 21 C 6.049933 2.199939 1.323682 12.302942 3.533974 22 C 2.314203 6.502473 7.985699 7.765998 4.791799 23 C 7.380764 5.253304 5.111294 14.450154 4.328392 24 C 2.458302 6.739517 8.670767 5.389314 5.516485 25 C 6.441075 1.321873 1.355381 11.804567 4.085039 26 C 3.736079 7.975122 9.822364 4.831795 6.819243 27 C 2.841582 6.463071 8.567712 4.832244 5.547739 28 C 4.873934 8.822146 10.749085 3.509358 7.912667 29 C 4.224168 7.477108 9.611450 3.509701 6.842001 30 C 5.069768 8.601015 10.653786 2.595168 7.923355 31 C 6.470883 9.732164 11.800578 1.160012 9.244885 32 H 3.327988 4.960923 5.978872 10.940284 2.140712 33 H 2.964884 2.720525 4.198850 9.370315 2.164795 34 H 3.992213 3.305066 3.917076 10.999700 2.197761 35 H 2.808715 5.334820 7.110638 9.347827 2.830129 36 H 4.068722 5.512471 6.830424 11.092173 2.771374 37 H 3.274928 6.411614 7.883670 10.194398 3.500355 38 H 3.769813 1.992222 4.082007 9.654141 1.934946 39 H 5.247358 3.538589 4.824854 11.464477 2.713655 40 H 7.577939 5.923272 5.389230 15.027899 4.725702 41 H 7.554949 5.217145 5.567846 13.930179 4.711450 42 H 6.376074 3.227751 2.152911 12.899072 3.925113 43 H 3.356780 7.350608 8.733153 7.730570 5.807934 44 H 7.162091 2.101104 2.150446 12.003089 4.923932 45 H 4.091023 8.431459 10.132187 5.633757 7.126278 46 H 2.472855 5.648032 7.819066 5.649815 4.745301 47 H 5.836535 9.803115 11.670635 3.492225 8.900449 48 H 4.856588 7.561807 9.750322 3.492463 7.155107 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166632 3.088524 1.393913 3.836896 4.492096 17 C 3.567529 3.638138 1.394850 3.628834 4.912950 18 C 3.672840 4.412575 5.890420 4.293326 2.217687 19 C 4.447605 4.387823 2.448954 4.860074 5.831911 20 C 4.745066 4.797677 2.438531 4.689774 6.168929 21 C 4.829895 2.528359 3.456518 6.032866 5.414471 22 C 3.915445 4.551713 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193307 6.529554 24 C 4.941178 5.524740 7.021464 5.352906 3.586029 25 C 5.612395 3.475239 4.082850 6.531306 6.171835 26 C 6.160105 6.704146 8.326893 6.588569 4.722489 27 C 5.226337 5.711841 7.009547 5.442673 4.126746 28 C 7.354075 7.818006 9.424768 7.674239 5.972528 29 C 6.587737 6.982338 8.278101 6.710575 5.511430 30 C 7.538601 7.939896 9.404351 7.728037 6.302940 31 C 8.919308 9.263599 10.706119 9.042038 7.720027 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863067 4.224716 3.073246 35 H 2.167668 4.191982 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781111 3.754934 39 H 3.755494 3.879914 2.130493 3.635169 4.939397 40 H 5.160322 5.068085 3.424301 5.640289 6.474515 41 H 5.626251 5.705573 3.422498 5.392878 7.024642 42 H 4.988224 2.864107 3.753017 6.272144 5.569776 43 H 4.950271 5.422284 7.181830 5.813753 3.495924 44 H 6.467463 4.458350 4.880810 7.254571 7.021087 45 H 6.338487 6.921574 8.607564 6.861632 4.845865 46 H 4.583623 5.064808 6.148619 4.728504 3.726970 47 H 8.289285 8.743611 10.415964 8.630000 6.866004 48 H 7.054989 7.381955 8.513978 7.065244 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796947 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513231 4.145802 6.840036 4.232419 4.778892 22 C 6.655883 7.280908 1.367531 8.011362 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770102 1.475710 9.254450 9.142931 25 C 4.685393 4.171399 7.312136 5.296741 4.834332 26 C 9.124469 9.134621 2.509990 10.489723 10.501860 27 C 8.074415 7.529740 2.484106 9.380816 8.907817 28 C 10.313888 10.123485 3.780464 11.671817 11.503571 29 C 9.393280 8.695336 3.763727 10.681450 10.061746 30 C 10.435629 9.928698 4.269674 11.760288 11.305885 31 C 11.783405 11.148098 5.704807 13.093039 12.514812 32 H 2.751407 3.851866 4.310040 3.981764 4.822131 33 H 4.138312 4.472211 3.620805 5.461272 5.724145 34 H 2.923602 4.159667 4.700328 4.202386 5.157164 35 H 4.563389 3.834229 4.110420 5.585221 4.990106 36 H 3.374212 3.007342 5.356602 4.161292 3.855837 37 H 4.556244 4.632460 4.321516 5.524833 5.586081 38 H 3.997422 2.871701 4.913508 5.045309 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414564 4.632644 7.091795 4.060826 5.146077 43 H 7.573216 8.317967 2.212405 8.918445 9.575400 44 H 5.569854 4.710405 8.037833 6.064800 5.264539 45 H 9.262240 9.535610 2.740302 10.628131 10.875714 46 H 7.297638 6.559061 2.673466 8.561860 7.928767 47 H 11.253146 11.158432 4.654719 12.618737 12.536238 48 H 9.718702 8.766116 4.630887 10.953012 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793279 8.844620 0.000000 24 C 7.844308 2.537825 9.783697 0.000000 25 C 2.091393 7.716381 5.337610 8.016575 0.000000 26 C 8.970005 3.031377 11.090906 1.400558 9.219875 27 C 7.913512 3.763517 9.722091 1.400302 7.724009 28 C 10.000716 4.411472 12.189547 2.421720 10.039184 29 C 9.061517 4.946478 10.952494 2.422072 8.679545 30 C 10.042865 5.207788 12.128156 2.794147 9.795108 31 C 11.274998 6.618961 13.399873 4.229302 10.875874 32 H 4.832793 4.220995 4.847035 5.694017 5.970494 33 H 3.238776 3.841950 6.110399 4.619024 3.884618 34 H 2.644441 4.520554 5.145936 5.959125 4.136296 35 H 6.343657 4.880917 5.734595 4.919092 6.513714 36 H 6.019736 5.791725 4.337013 6.413596 6.495819 37 H 6.910560 4.656839 5.955432 5.393357 7.551927 38 H 3.704339 5.656422 5.086934 5.589528 3.183998 39 H 4.594716 7.261945 3.369083 7.390193 4.181233 40 H 4.723386 8.516578 2.161418 9.974077 6.027762 41 H 5.582926 9.420939 2.144300 9.812206 5.307575 42 H 1.080323 6.936728 4.875459 8.215136 3.150750 43 H 7.627742 1.079889 9.814906 2.942625 8.521001 44 H 3.135670 8.553267 5.900987 8.606404 1.080418 45 H 9.185454 2.744341 11.344478 2.162237 9.660090 46 H 7.223739 4.025717 8.807945 2.146646 6.915042 47 H 10.900790 5.074521 13.184994 3.404343 11.001692 48 H 9.328993 5.884779 11.093804 3.405026 8.709143 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149689 8.073709 7.528159 8.391180 33 H 5.758950 4.830503 6.833893 6.069240 6.967595 34 H 7.025206 6.364661 8.232650 7.674855 8.519489 35 H 6.212859 4.763066 7.164330 5.943659 7.049493 36 H 7.669954 6.423705 8.739164 7.662445 8.737025 37 H 6.492283 5.654855 7.606792 6.901472 7.786383 38 H 6.948996 5.179115 7.790941 6.255667 7.490801 39 H 8.783237 6.971789 9.664340 8.044712 9.337182 40 H 11.151326 10.208021 12.382154 11.535917 12.559334 41 H 11.193957 9.449615 12.122891 10.524907 11.819767 42 H 9.272494 8.450300 10.385357 9.655885 10.560168 43 H 2.929251 4.299337 4.257651 5.299999 5.282692 44 H 9.813485 8.163282 10.525526 8.999744 10.154581 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282066 3.310856 0.000000 34 H 9.883845 2.593219 1.778188 0.000000 35 H 8.298830 3.058448 4.284852 4.731615 0.000000 36 H 10.024754 2.492396 4.744208 4.530219 1.775857 37 H 9.105258 2.474202 4.898340 4.856635 1.774408 38 H 8.657920 4.034870 2.573319 3.479222 3.482202 39 H 10.487601 4.308077 4.508498 4.616915 3.521163 40 H 13.918804 4.511532 6.141417 4.677858 6.460466 41 H 12.965124 5.798281 6.571213 6.156887 5.546328 42 H 11.840519 4.756652 3.631756 2.540475 6.742613 43 H 6.622567 5.156266 4.672194 5.294763 5.939024 44 H 11.140203 6.907512 4.774929 5.187968 7.120483 45 H 4.583584 6.827938 6.013154 7.077835 6.645027 46 H 4.597191 5.590498 4.285738 5.829785 3.961722 47 H 2.675920 8.947400 7.748258 9.090534 8.164334 48 H 2.675821 8.060433 6.520165 8.177962 6.189028 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816085 0.000000 39 H 3.154554 4.693010 2.392689 0.000000 40 H 4.968641 6.177925 6.022877 4.948371 0.000000 41 H 4.521347 6.287880 4.732907 2.493789 4.298143 42 H 6.245748 7.042994 4.521810 5.253130 4.320209 43 H 6.830258 5.623414 6.644902 8.319738 9.356411 44 H 7.183593 8.308029 3.707795 4.555666 6.826777 45 H 7.949681 6.654850 7.500689 9.294886 11.201955 46 H 5.632544 5.100742 4.220705 5.945025 9.441378 47 H 9.706963 8.492628 8.837129 10.725136 13.291804 48 H 7.933028 7.349291 6.311251 8.010019 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464137 7.607835 0.000000 44 H 5.538040 4.166698 9.360874 0.000000 45 H 11.637432 9.366067 2.295000 10.335442 0.000000 46 H 8.426565 7.829783 4.766132 7.324196 4.295011 47 H 13.175870 11.238822 4.714294 11.498314 2.454709 48 H 10.460497 10.016901 6.315934 8.906149 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555237180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134092287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3491. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2761 1525. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3491. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1995 884. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000587 -0.000003549 -0.000002335 2 9 0.000000401 -0.000002277 -0.000000354 3 9 -0.000000342 0.000002054 0.000000512 4 8 -0.000000272 0.000001700 0.000000650 5 7 0.000000202 -0.000000971 0.000003400 6 7 0.000000017 -0.000000428 -0.000001662 7 7 -0.000000053 0.000000490 0.000004060 8 7 0.000000427 -0.000000777 0.000005854 9 7 -0.000000428 0.000001952 -0.000000565 10 6 -0.000000019 0.000000188 0.000000149 11 6 0.000000019 -0.000000408 -0.000001801 12 6 0.000000292 -0.000001392 0.000001545 13 6 -0.000000135 0.000000700 0.000000251 14 6 -0.000000277 0.000001189 -0.000003131 15 6 0.000000215 -0.000001240 -0.000001909 16 6 0.000000072 -0.000000562 -0.000000053 17 6 -0.000000389 0.000002416 0.000000639 18 6 0.000000190 -0.000001572 -0.000001851 19 6 0.000000059 -0.000000129 0.000000089 20 6 -0.000000498 0.000002907 0.000000696 21 6 0.000000369 -0.000001551 0.000004310 22 6 0.000000539 -0.000003293 -0.000002168 23 6 -0.000000315 0.000001615 0.000000397 24 6 0.000000144 -0.000000817 -0.000001598 25 6 -0.000000123 0.000000669 0.000005700 26 6 0.000000283 -0.000001807 -0.000002083 27 6 -0.000000183 0.000000905 -0.000000871 28 6 0.000000137 -0.000001114 -0.000001765 29 6 -0.000000364 0.000001622 -0.000000624 30 6 -0.000000216 0.000000605 -0.000001051 31 6 -0.000000066 0.000001414 -0.000000926 32 1 0.000000208 -0.000001422 -0.000002196 33 1 0.000000323 -0.000001504 0.000001649 34 1 0.000000485 -0.000002600 0.000001111 35 1 -0.000000454 0.000002206 -0.000002762 36 1 -0.000000376 0.000001774 -0.000003093 37 1 -0.000000225 0.000000711 -0.000004513 38 1 -0.000000295 0.000001812 0.000001947 39 1 -0.000000595 0.000003418 0.000000819 40 1 0.000000198 -0.000001161 -0.000000167 41 1 -0.000000741 0.000004279 0.000000978 42 1 0.000000639 -0.000002874 0.000003824 43 1 0.000000736 -0.000004440 -0.000002379 44 1 -0.000000151 0.000001633 0.000006695 45 1 0.000000496 -0.000003127 -0.000002687 46 1 -0.000000305 0.000001655 -0.000000483 47 1 0.000000297 -0.000001855 -0.000002215 48 1 -0.000000514 0.000002957 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000066 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= -1.36D-12 DEPred=-3.14D-11 R= 4.34D-02 Trust test= 4.34D-02 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00284 0.00352 0.00475 0.00660 Eigenvalues --- 0.00894 0.00997 0.01156 0.01492 0.01524 Eigenvalues --- 0.01741 0.01879 0.01977 0.02100 0.02107 Eigenvalues --- 0.02146 0.02163 0.02174 0.02198 0.02204 Eigenvalues --- 0.02213 0.02217 0.02232 0.02251 0.02263 Eigenvalues --- 0.02275 0.02286 0.02302 0.02345 0.02486 Eigenvalues --- 0.02513 0.02694 0.03029 0.03159 0.04000 Eigenvalues --- 0.04976 0.05221 0.05255 0.05564 0.05611 Eigenvalues --- 0.05697 0.06058 0.06382 0.06530 0.07009 Eigenvalues --- 0.07869 0.08351 0.08603 0.09336 0.12212 Eigenvalues --- 0.14583 0.15259 0.15685 0.15933 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16037 0.16101 0.16166 0.16469 0.17061 Eigenvalues --- 0.17730 0.19657 0.20620 0.21998 0.22208 Eigenvalues --- 0.22877 0.22998 0.23391 0.23988 0.24179 Eigenvalues --- 0.24269 0.24756 0.24872 0.25023 0.25209 Eigenvalues --- 0.25701 0.25854 0.26386 0.26829 0.27304 Eigenvalues --- 0.28656 0.29177 0.29777 0.31020 0.32096 Eigenvalues --- 0.32477 0.32814 0.33498 0.34517 0.34518 Eigenvalues --- 0.34618 0.34672 0.34789 0.34984 0.35251 Eigenvalues --- 0.35461 0.35489 0.35574 0.35618 0.35665 Eigenvalues --- 0.35741 0.35829 0.36026 0.36077 0.36218 Eigenvalues --- 0.36382 0.40337 0.41692 0.42162 0.42627 Eigenvalues --- 0.43237 0.43657 0.44406 0.46127 0.46454 Eigenvalues --- 0.46743 0.46961 0.47595 0.47849 0.47876 Eigenvalues --- 0.48589 0.49280 0.49650 0.50977 0.52308 Eigenvalues --- 0.52588 0.53541 0.55281 0.56530 0.61180 Eigenvalues --- 0.64442 0.65861 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.49973793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73835 0.26165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 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0.00000 1.92750 A55 2.14146 -0.00000 -0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11080 -0.00000 -0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 -0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 -0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 -0.00000 -0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.700944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763638 -1.700297 2.596318 2 9 0 -3.549658 -1.001970 1.765922 3 9 0 -6.991696 -0.957342 -1.399714 4 8 0 -0.814814 0.237175 -1.265050 5 7 0 -2.120099 2.019273 0.700920 6 7 0 1.556022 -1.052326 0.249749 7 7 0 -1.849537 2.725925 -0.421290 8 7 0 -3.659704 3.572207 0.623216 9 7 0 8.633982 0.988791 -1.670944 10 6 0 -1.514322 -0.222082 -0.134170 11 6 0 -0.878581 -1.580395 0.289256 12 6 0 -1.368048 0.817728 1.004606 13 6 0 -2.998792 -0.433054 -0.467719 14 6 0 -0.819059 -2.561678 -0.885904 15 6 0 0.489748 -1.407753 0.897995 16 6 0 -3.943013 -0.807255 0.486962 17 6 0 -3.470920 -0.246541 -1.766916 18 6 0 2.659369 -0.983866 1.074633 19 6 0 -5.286037 -0.989761 0.207530 20 6 0 -4.810016 -0.418972 -2.100417 21 6 0 -3.204833 2.529827 1.300467 22 6 0 2.418024 -1.299672 2.383129 23 6 0 -5.695238 -0.787685 -1.101134 24 6 0 3.954493 -0.573917 0.498163 25 6 0 -2.799914 3.644691 -0.422043 26 6 0 5.152629 -0.726692 1.207170 27 6 0 3.991151 -0.017123 -0.786159 28 6 0 6.358186 -0.324393 0.655404 29 6 0 5.191283 0.386678 -1.349549 30 6 0 6.380410 0.235380 -0.627544 31 6 0 7.626699 0.651755 -1.204665 32 1 0 -1.529846 -1.997160 1.062284 33 1 0 -0.314023 1.082031 1.108771 34 1 0 -1.736513 0.429513 1.952984 35 1 0 -0.160764 -2.178929 -1.666576 36 1 0 -1.815335 -2.714736 -1.307447 37 1 0 -0.436305 -3.526755 -0.545877 38 1 0 -1.013360 1.183840 -1.365607 39 1 0 -2.758269 0.035185 -2.532155 40 1 0 -5.982871 -1.277139 0.984395 41 1 0 -5.163858 -0.271747 -3.113463 42 1 0 -3.614339 2.120769 2.212648 43 1 0 3.102973 -1.306447 3.217970 44 1 0 -2.867351 4.390600 -1.200743 45 1 0 5.153016 -1.174096 2.194806 46 1 0 3.064974 0.097290 -1.336592 47 1 0 7.281085 -0.447488 1.210446 48 1 0 5.211036 0.819430 -2.343295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755882 4.676630 0.000000 4 O 4.599507 4.266339 6.292765 0.000000 5 N 5.073822 3.507959 6.083203 2.957140 0.000000 6 N 2.560102 5.326282 8.705931 3.094881 4.811667 7 N 5.960376 4.644514 6.400436 2.824262 1.353483 8 N 7.159496 4.716035 5.975889 4.772985 2.188155 9 N 9.347889 12.814689 15.748740 9.487329 11.060646 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106408 6.372676 2.392383 3.829940 12 C 3.663069 2.941144 6.368442 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920813 4.113519 6.398386 2.824421 5.019544 15 C 1.744963 4.151477 7.839283 3.014372 4.312151 16 C 5.234450 1.352176 3.588390 3.734436 3.370170 17 C 6.251616 3.613560 3.610532 2.746043 3.612318 18 C 2.534284 6.247417 9.963240 4.362912 5.657015 19 C 6.542915 2.333184 2.343834 4.864741 4.395552 20 C 7.400454 4.108158 2.353839 4.134006 4.585649 21 C 5.943226 3.578986 5.813060 4.189310 1.340436 22 C 1.715500 6.006896 10.147410 5.111002 5.868542 23 C 7.498072 3.587400 1.341171 4.989563 4.889583 24 C 3.981525 7.622514 11.116115 5.149085 6.608056 25 C 7.097767 5.190449 6.301237 4.032672 2.089301 26 C 4.705409 8.724550 12.423111 6.530795 7.790327 27 C 4.969010 8.021648 11.040081 4.836455 6.611028 28 C 6.079410 9.992884 13.521963 7.446840 8.796372 29 C 6.287239 9.382887 12.256994 6.008552 7.766988 30 C 6.759309 10.289119 13.447381 7.223411 8.786680 31 C 8.190313 11.682044 14.707981 8.451902 10.025040 32 H 2.775150 2.359057 6.080663 3.304544 4.075625 33 H 3.333991 3.904388 7.419088 2.568969 2.075254 34 H 3.346748 2.317678 6.385993 3.352948 2.059645 35 H 4.388151 4.965066 6.944432 2.535067 5.202781 36 H 4.787438 3.922632 5.467327 3.117150 5.151433 37 H 3.827427 4.627302 7.092537 3.850669 5.928582 38 H 5.212755 4.584435 6.350302 0.972474 2.488644 39 H 6.458867 4.491710 4.493266 2.328814 3.846640 40 H 6.949298 2.570413 2.608443 5.836263 5.086029 41 H 8.353296 5.191075 2.597685 4.752875 5.390988 42 H 5.823610 3.155193 5.824987 4.845580 2.127998 43 H 2.452357 6.816058 11.106180 6.150552 6.684043 44 H 8.043680 6.192452 6.756501 4.633355 3.130160 45 H 4.439002 8.714936 12.667344 7.041114 8.082543 46 H 4.898495 7.388324 10.112015 3.882968 5.893256 47 H 6.779918 10.859144 14.518443 8.493552 9.732769 48 H 7.108315 9.846467 12.367455 6.149187 8.028226 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980657 2.254748 0.000000 9 N 7.612670 10.699693 12.769961 0.000000 10 C 3.203703 2.980864 4.424130 10.335181 0.000000 11 C 2.491527 4.471244 5.864766 10.046489 1.558355 12 C 3.552054 2.430273 3.603374 10.355116 1.549004 13 C 4.652374 3.361858 4.203458 11.780952 1.536038 14 C 3.034611 5.407079 6.926128 10.128283 2.553861 15 C 1.297494 4.929509 6.487947 8.869691 2.547054 16 C 5.509602 4.206058 4.390731 12.886548 2.574251 17 C 5.475981 3.643508 4.509014 12.168151 2.548476 18 C 1.379310 6.027484 7.803349 6.864806 4.411487 19 C 6.842475 5.100125 4.860999 14.184860 3.864185 20 C 6.815486 4.634035 4.966982 13.524323 3.842718 21 C 6.049923 2.199939 1.323682 12.302911 3.533980 22 C 2.314203 6.502482 7.985692 7.765997 4.791799 23 C 7.380764 5.253290 5.111305 14.450158 4.328392 24 C 2.458302 6.739518 8.670753 5.389313 5.516482 25 C 6.441075 1.321873 1.355381 11.804555 4.085040 26 C 3.736078 7.975135 9.822359 4.831795 6.819242 27 C 2.841585 6.463055 8.567684 4.832244 5.547732 28 C 4.873933 8.822155 10.749076 3.509358 7.912666 29 C 4.224170 7.477091 9.611419 3.509702 6.841994 30 C 5.069769 8.601010 10.653765 2.595168 7.923351 31 C 6.470883 9.732158 11.800554 1.160012 9.244880 32 H 3.327988 4.960920 5.978873 10.940285 2.140712 33 H 2.964872 2.720529 4.198848 9.370288 2.164794 34 H 3.992197 3.305066 3.917074 10.999673 2.197762 35 H 2.808716 5.334818 7.110646 9.347835 2.830130 36 H 4.068723 5.512462 6.830433 11.092180 2.771374 37 H 3.274933 6.411611 7.883676 10.194412 3.500355 38 H 3.769819 1.992223 4.082015 9.654143 1.934946 39 H 5.247359 3.538592 4.824882 11.464486 2.713655 40 H 7.577938 5.923253 5.389222 15.027895 4.725702 41 H 7.554950 5.217141 5.567875 13.930190 4.711450 42 H 6.376059 3.227751 2.152911 12.899032 3.925121 43 H 3.356780 7.350618 8.733144 7.730566 5.807935 44 H 7.162095 2.101104 2.150446 12.003085 4.923931 45 H 4.091020 8.431481 10.132192 5.633757 7.126280 46 H 2.472859 5.648001 7.819027 5.649815 4.745290 47 H 5.836533 9.803130 11.670632 3.492225 8.900449 48 H 4.856591 7.561779 9.750281 3.492463 7.155097 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075249 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166635 3.088522 1.393913 3.836906 4.492095 17 C 3.567525 3.638142 1.394850 3.628830 4.912948 18 C 3.672840 4.412565 5.890418 4.293327 2.217687 19 C 4.447606 4.387823 2.448954 4.860084 5.831909 20 C 4.745062 4.797680 2.438531 4.689772 6.168927 21 C 4.829898 2.528359 3.456529 6.032873 5.414467 22 C 3.915445 4.551708 6.182253 4.770528 2.436298 23 C 5.075604 5.073072 2.792453 5.193312 6.529552 24 C 4.941178 5.524726 7.021463 5.352909 3.586029 25 C 5.612396 3.475239 4.082847 6.531307 6.171837 26 C 6.160103 6.704140 8.326893 6.588565 4.722487 27 C 5.226339 5.711815 7.009544 5.442686 4.126748 28 C 7.354074 7.817996 9.424768 7.674238 5.972527 29 C 6.587740 6.982312 8.278099 6.710588 5.511431 30 C 7.538602 7.939877 9.404349 7.728043 6.302940 31 C 8.919309 9.263579 10.706117 9.042045 7.720027 32 H 1.093349 2.820124 2.635363 2.149264 2.110250 33 H 2.842331 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863070 4.224716 3.073237 35 H 2.167667 4.191980 3.541150 1.090550 2.755885 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726263 38 H 3.224551 2.424407 2.713391 3.781108 3.754941 39 H 3.755488 3.879919 2.130492 3.635159 4.939395 40 H 5.160325 5.068083 3.424301 5.640302 6.474513 41 H 5.626247 5.705578 3.422498 5.392873 7.024640 42 H 4.988228 2.864107 3.753035 6.272155 5.569768 43 H 4.950271 5.422280 7.181828 5.813753 3.495924 44 H 6.467464 4.458351 4.880803 7.254571 7.021091 45 H 6.338483 6.921576 8.607564 6.861621 4.845862 46 H 4.583627 5.064773 6.148615 4.728525 3.726973 47 H 8.289283 8.743606 10.415965 8.629995 6.866002 48 H 7.054992 7.381923 8.513975 7.065262 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796947 0.000000 19 C 1.383873 2.783067 7.992583 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513234 4.145825 6.840022 4.232425 4.778916 22 C 6.655878 7.280908 1.367531 8.011356 8.551162 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900960 7.770104 1.475710 9.254447 9.142933 25 C 4.685380 4.171405 7.312137 5.296727 4.834336 26 C 9.124466 9.134623 2.509990 10.489721 10.501862 27 C 8.074410 7.529743 2.484106 9.380814 8.907822 28 C 10.313885 10.123489 3.780464 11.671814 11.503574 29 C 9.393275 8.695340 3.763727 10.681448 10.061752 30 C 10.435625 9.928702 4.269674 11.760286 11.305891 31 C 11.783401 11.148103 5.704807 13.093037 12.514819 32 H 2.751408 3.851858 4.310040 3.981762 4.822122 33 H 4.138311 4.472213 3.620794 5.461272 5.724146 34 H 2.923603 4.159672 4.700310 4.202388 5.157170 35 H 4.563401 3.834231 4.110419 5.585233 4.990111 36 H 3.374227 3.007335 5.356602 4.161307 3.855833 37 H 4.556253 4.632454 4.321520 5.524841 5.586077 38 H 3.997416 2.871697 4.913518 5.045302 4.186114 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414577 4.632673 7.091773 4.060845 5.146111 43 H 7.573210 8.317966 2.212405 8.918438 9.575397 44 H 5.569838 4.710406 8.037839 6.064780 5.264537 45 H 9.262238 9.535611 2.740301 10.628127 10.875714 46 H 7.297632 6.559063 2.673466 8.561857 7.928772 47 H 11.253143 11.158435 4.654719 12.618735 12.536241 48 H 9.718697 8.766120 4.630887 10.953010 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888667 0.000000 23 C 4.793296 8.844616 0.000000 24 C 7.844288 2.537824 9.783698 0.000000 25 C 2.091393 7.716385 5.337604 8.016573 0.000000 26 C 8.969994 3.031377 11.090906 1.400558 9.219884 27 C 7.913479 3.763515 9.722093 1.400302 7.723990 28 C 10.000701 4.411472 12.189548 2.421720 10.039189 29 C 9.061481 4.946476 10.952496 2.422072 8.679525 30 C 10.042838 5.207787 12.128158 2.794146 9.795100 31 C 11.274969 6.618960 13.399876 4.229302 10.875864 32 H 4.832797 4.220995 4.847029 5.694017 5.970493 33 H 3.238772 3.841949 6.110400 4.619007 3.884620 34 H 2.644439 4.520540 5.145940 5.959104 4.136296 35 H 6.343665 4.880916 5.734604 4.919094 6.513718 36 H 6.019748 5.791725 4.337020 6.413598 6.495818 37 H 6.910565 4.656840 5.955433 5.393364 7.551928 38 H 3.704347 5.656434 5.086927 5.589535 3.184003 39 H 4.594742 7.261947 3.369083 7.390197 4.181249 40 H 4.723386 8.516571 2.161418 9.974073 6.027743 41 H 5.582954 9.420938 2.144300 9.812210 5.307585 42 H 1.080323 6.936705 4.875489 8.215108 3.150750 43 H 7.627727 1.079889 9.814901 2.942624 8.521005 44 H 3.135670 8.553276 5.900974 8.606408 1.080418 45 H 9.185452 2.744343 11.344476 2.162237 9.660109 46 H 7.223697 4.025714 8.807947 2.146646 6.915010 47 H 10.900779 5.074522 13.184995 3.404342 11.001704 48 H 9.328950 5.884776 11.093808 3.405026 8.709111 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073708 7.528161 8.391181 33 H 5.758944 4.830468 6.833882 6.069205 6.967571 34 H 7.025192 6.364630 8.232633 7.674824 8.519463 35 H 6.212853 4.763080 7.164328 5.943673 7.049498 36 H 7.669950 6.423716 8.739162 7.662457 8.737030 37 H 6.492280 5.654875 7.606793 6.901492 7.786394 38 H 6.949010 5.179112 7.790952 6.255664 7.490805 39 H 8.783241 6.971794 9.664346 8.044719 9.337188 40 H 11.151321 10.208017 12.382150 11.535914 12.559330 41 H 11.193960 9.449622 12.122897 10.524917 11.819776 42 H 9.272473 8.450261 10.385330 9.655843 10.560132 43 H 2.929252 4.299333 4.257651 5.299994 5.282689 44 H 9.813501 8.163269 10.525539 8.999729 10.154580 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282040 3.310862 0.000000 34 H 9.883819 2.593222 1.778188 0.000000 35 H 8.298837 3.058448 4.284845 4.731613 0.000000 36 H 10.024760 2.492397 4.744206 4.530223 1.775857 37 H 9.105271 2.474202 4.898339 4.856635 1.774408 38 H 8.657923 4.034870 2.573322 3.479224 3.482200 39 H 10.487609 4.308067 4.508501 4.616920 3.521159 40 H 13.918800 4.511532 6.141416 4.677860 6.460480 41 H 12.965134 5.798271 6.571216 6.156893 5.546330 42 H 11.840480 4.756657 3.631750 2.540473 6.742623 43 H 6.622564 5.156266 4.672195 5.294749 5.939022 44 H 11.140200 6.907510 4.774932 5.187967 7.120486 45 H 4.583584 6.827935 6.013160 7.077828 6.645014 46 H 4.597191 5.590501 4.285690 5.829748 3.961747 47 H 2.675920 8.947399 7.748253 9.090521 8.164328 48 H 2.675821 8.060437 6.520122 8.177926 6.189049 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816083 0.000000 39 H 3.154537 4.692998 2.392688 0.000000 40 H 4.968660 6.177936 6.022870 4.948371 0.000000 41 H 4.521338 6.287872 4.732903 2.493789 4.298143 42 H 6.245766 7.043003 4.521818 5.253159 4.320222 43 H 6.830258 5.623415 6.644915 8.319740 9.356403 44 H 7.183588 8.308029 3.707799 4.555678 6.826753 45 H 7.949670 6.654837 7.500706 9.294889 11.201950 46 H 5.632562 5.100773 4.220692 5.945031 9.441373 47 H 9.706959 8.492624 8.837143 10.725142 13.291800 48 H 7.933045 7.349319 6.311242 8.010027 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040910 0.000000 43 H 10.464135 7.607809 0.000000 44 H 5.538043 4.166697 9.360883 0.000000 45 H 11.637433 9.366054 2.295007 10.335468 0.000000 46 H 8.426573 7.829738 4.766126 7.324169 4.295011 47 H 13.175875 11.238800 4.714296 11.498334 2.454710 48 H 10.460509 10.016853 6.315928 8.906122 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558257376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137112520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 838. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1332 231. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000597 -0.000003532 -0.000002332 2 9 0.000000393 -0.000002340 -0.000000376 3 9 -0.000000456 0.000002041 0.000000451 4 8 -0.000000338 0.000001721 0.000000544 5 7 0.000000109 -0.000000796 0.000003434 6 7 -0.000000077 -0.000000448 -0.000001667 7 7 0.000000096 0.000000668 0.000004397 8 7 0.000000088 -0.000000764 0.000005716 9 7 -0.000000273 0.000001953 -0.000000670 10 6 -0.000000092 0.000000173 0.000000278 11 6 0.000000025 -0.000000361 -0.000001770 12 6 0.000000253 -0.000001339 0.000001469 13 6 -0.000000141 0.000000628 0.000000358 14 6 -0.000000287 0.000001201 -0.000003088 15 6 0.000000247 -0.000001242 -0.000001972 16 6 0.000000286 -0.000000522 -0.000000151 17 6 -0.000000454 0.000002464 0.000000593 18 6 0.000000308 -0.000001505 -0.000001767 19 6 -0.000000128 -0.000000207 -0.000000057 20 6 -0.000000447 0.000002970 0.000000661 21 6 0.000000518 -0.000001932 0.000004214 22 6 0.000000513 -0.000003346 -0.000002198 23 6 -0.000000154 0.000001574 0.000000612 24 6 0.000000068 -0.000000822 -0.000001620 25 6 0.000000126 0.000000641 0.000005614 26 6 0.000000317 -0.000001764 -0.000002057 27 6 -0.000000176 0.000000873 -0.000000853 28 6 0.000000172 -0.000000995 -0.000002019 29 6 -0.000000090 0.000001588 -0.000000550 30 6 -0.000000013 0.000000632 -0.000001119 31 6 -0.000000595 0.000001288 -0.000000670 32 1 0.000000221 -0.000001446 -0.000002196 33 1 0.000000287 -0.000001515 0.000001639 34 1 0.000000496 -0.000002599 0.000001105 35 1 -0.000000464 0.000002199 -0.000002764 36 1 -0.000000392 0.000001769 -0.000003095 37 1 -0.000000217 0.000000702 -0.000004516 38 1 -0.000000226 0.000001831 0.000001956 39 1 -0.000000590 0.000003497 0.000000847 40 1 0.000000240 -0.000001207 -0.000000156 41 1 -0.000000753 0.000004324 0.000000996 42 1 0.000000553 -0.000002910 0.000003806 43 1 0.000000742 -0.000004451 -0.000002370 44 1 -0.000000148 0.000001700 0.000006709 45 1 0.000000486 -0.000003097 -0.000002651 46 1 -0.000000325 0.000001649 -0.000000501 47 1 0.000000241 -0.000001853 -0.000002199 48 1 -0.000000546 0.000002908 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000089 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= 2.00D-11 DEPred=-1.70D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00307 0.00348 0.00592 0.00695 Eigenvalues --- 0.00898 0.00980 0.01279 0.01478 0.01541 Eigenvalues --- 0.01727 0.01869 0.01962 0.02102 0.02113 Eigenvalues --- 0.02144 0.02164 0.02176 0.02198 0.02206 Eigenvalues --- 0.02210 0.02215 0.02231 0.02251 0.02263 Eigenvalues --- 0.02274 0.02286 0.02316 0.02349 0.02493 Eigenvalues --- 0.02514 0.02715 0.02964 0.03202 0.03982 Eigenvalues --- 0.04957 0.05225 0.05237 0.05586 0.05611 Eigenvalues --- 0.05692 0.06047 0.06368 0.06536 0.07164 Eigenvalues --- 0.07866 0.08353 0.08608 0.09323 0.12230 Eigenvalues --- 0.14331 0.15238 0.15476 0.15910 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16033 0.16084 0.16158 0.16451 0.17064 Eigenvalues --- 0.17701 0.19564 0.20496 0.21947 0.22135 Eigenvalues --- 0.22848 0.22876 0.23272 0.23877 0.24002 Eigenvalues --- 0.24283 0.24686 0.24865 0.25000 0.25243 Eigenvalues --- 0.25370 0.25879 0.26329 0.26615 0.27493 Eigenvalues --- 0.28592 0.29482 0.29815 0.30773 0.32065 Eigenvalues --- 0.32387 0.32556 0.33789 0.34512 0.34520 Eigenvalues --- 0.34622 0.34660 0.34826 0.34984 0.35159 Eigenvalues --- 0.35468 0.35489 0.35563 0.35645 0.35660 Eigenvalues --- 0.35731 0.35818 0.36020 0.36071 0.36173 Eigenvalues --- 0.36486 0.39986 0.41672 0.42118 0.42603 Eigenvalues --- 0.43121 0.43639 0.44039 0.46009 0.46481 Eigenvalues --- 0.46645 0.46882 0.47582 0.47820 0.47881 Eigenvalues --- 0.48601 0.49169 0.49611 0.50641 0.52189 Eigenvalues --- 0.52487 0.53513 0.55262 0.56468 0.61296 Eigenvalues --- 0.64322 0.66219 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.05613206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29826469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24182 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53444 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92720 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61909 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00001 -0.00001 2.26765 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79127 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92102 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94518 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92601 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87425 A21 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90059 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94872 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 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D47 1.20356 -0.00000 0.00000 0.00001 0.00001 1.20357 D48 -3.07215 -0.00000 0.00000 0.00000 0.00000 -3.07214 D49 0.06286 -0.00000 0.00000 0.00000 0.00000 0.06286 D50 1.14812 -0.00000 0.00000 0.00001 0.00001 1.14812 D51 -2.00006 -0.00000 0.00000 0.00001 0.00001 -2.00006 D52 -0.97059 -0.00000 0.00000 0.00001 0.00001 -0.97059 D53 2.16441 -0.00000 0.00000 0.00001 0.00001 2.16442 D54 1.11856 0.00000 0.00000 0.00002 0.00002 1.11858 D55 -0.98386 0.00000 0.00000 0.00002 0.00002 -0.98384 D56 -3.07145 0.00000 0.00000 0.00002 0.00002 -3.07144 D57 -1.07271 0.00000 0.00000 0.00002 0.00002 -1.07269 D58 3.10805 0.00000 0.00000 0.00002 0.00002 3.10807 D59 1.02046 0.00000 0.00000 0.00002 0.00002 1.02048 D60 -3.12422 -0.00000 0.00000 0.00002 0.00002 -3.12421 D61 1.05654 -0.00000 0.00000 0.00002 0.00002 1.05656 D62 -1.03106 -0.00000 0.00000 0.00002 0.00002 -1.03104 D63 1.92984 -0.00000 0.00000 -0.00003 -0.00003 1.92982 D64 -1.22261 -0.00000 0.00000 -0.00003 -0.00003 -1.22263 D65 -2.17093 -0.00000 0.00000 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D102 0.02392 -0.00000 0.00000 -0.00001 -0.00001 0.02391 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D106 -0.00610 0.00000 0.00000 0.00001 0.00001 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.196478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763646 -1.700255 2.596327 2 9 0 -3.549684 -1.001991 1.765899 3 9 0 -6.991669 -0.957332 -1.399793 4 8 0 -0.814794 0.237229 -1.265003 5 7 0 -2.120128 2.019273 0.700994 6 7 0 1.556030 -1.052315 0.249749 7 7 0 -1.849561 2.725962 -0.421193 8 7 0 -3.659804 3.572140 0.623272 9 7 0 8.634000 0.988692 -1.671009 10 6 0 -1.514320 -0.222057 -0.134146 11 6 0 -0.878573 -1.580373 0.289261 12 6 0 -1.368066 0.817730 1.004658 13 6 0 -2.998783 -0.433034 -0.467722 14 6 0 -0.819043 -2.561640 -0.885912 15 6 0 0.489755 -1.407732 0.898002 16 6 0 -3.943019 -0.807258 0.486937 17 6 0 -3.470890 -0.246504 -1.766924 18 6 0 2.659378 -0.983848 1.074631 19 6 0 -5.286036 -0.989767 0.207479 20 6 0 -4.809980 -0.418936 -2.100451 21 6 0 -3.204909 2.529764 1.300513 22 6 0 2.418031 -1.299634 2.383132 23 6 0 -5.695216 -0.787670 -1.101191 24 6 0 3.954505 -0.573918 0.498153 25 6 0 -2.799982 3.644683 -0.421957 26 6 0 5.152628 -0.726574 1.207210 27 6 0 3.991180 -0.017271 -0.786233 28 6 0 6.358187 -0.324300 0.655429 29 6 0 5.191314 0.386503 -1.349638 30 6 0 6.380426 0.235326 -0.627583 31 6 0 7.626715 0.651674 -1.204719 32 1 0 -1.529838 -1.997151 1.062281 33 1 0 -0.314044 1.082041 1.108834 34 1 0 -1.736530 0.429489 1.953025 35 1 0 -0.160734 -2.178886 -1.666571 36 1 0 -1.815314 -2.714683 -1.307469 37 1 0 -0.436303 -3.526724 -0.545891 38 1 0 -1.013364 1.183889 -1.365554 39 1 0 -2.758230 0.035238 -2.532148 40 1 0 -5.982884 -1.277163 0.984323 41 1 0 -5.163805 -0.271697 -3.113501 42 1 0 -3.614422 2.120669 2.212674 43 1 0 3.102979 -1.306408 3.217975 44 1 0 -2.867423 4.390607 -1.200643 45 1 0 5.153005 -1.173859 2.194897 46 1 0 3.065014 0.097049 -1.336704 47 1 0 7.281075 -0.447300 1.210509 48 1 0 5.211079 0.819140 -2.343434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447696 0.000000 3 F 8.755901 4.676629 0.000000 4 O 4.599477 4.266340 6.292767 0.000000 5 N 5.073788 3.507947 6.083206 2.957148 0.000000 6 N 2.560103 5.326308 8.705927 3.094868 4.811695 7 N 5.960342 4.644504 6.400436 2.824279 1.353483 8 N 7.159469 4.715972 5.975803 4.772975 2.188158 9 N 9.347891 12.814730 15.748717 9.487321 11.060731 10 C 3.850932 2.891570 5.669554 1.406811 2.467392 11 C 2.834397 3.106416 6.372678 2.392380 3.829940 12 C 3.663039 2.941144 6.368448 2.407167 1.449660 13 C 5.014989 2.369867 4.133616 2.419652 2.855125 14 C 3.920826 4.113515 6.398373 2.824428 5.019548 15 C 1.744963 4.151499 7.839287 3.014355 4.312153 16 C 5.234469 1.352175 3.588389 3.734439 3.370168 17 C 6.251612 3.613559 3.610532 2.746046 3.612330 18 C 2.534284 6.247450 9.963241 4.362888 5.657032 19 C 6.542938 2.333182 2.343834 4.864743 4.395549 20 C 7.400460 4.108158 2.353839 4.134010 4.585659 21 C 5.943199 3.578931 5.813006 4.189300 1.340438 22 C 1.715500 6.006928 10.147420 5.110968 5.868528 23 C 7.498090 3.587401 1.341170 4.989566 4.889587 24 C 3.981526 7.622550 11.116110 5.149067 6.608097 25 C 7.097735 5.190409 6.301186 4.032671 2.089301 26 C 4.705408 8.724576 12.423109 6.530764 7.790308 27 C 4.969016 8.021701 11.040069 4.836464 6.611160 28 C 6.079410 9.992913 13.521956 7.446814 8.796376 29 C 6.287245 9.382939 12.256977 6.008560 7.767124 30 C 6.759312 10.289159 13.447366 7.223400 8.786752 31 C 8.190314 11.682084 14.707961 8.451893 10.025120 32 H 2.775160 2.359067 6.080676 3.304541 4.075615 33 H 3.333949 3.904393 7.419091 2.568961 2.075254 34 H 3.346719 2.317688 6.386011 3.352949 2.059646 35 H 4.388150 4.965069 6.944425 2.535086 5.202800 36 H 4.787455 3.922620 5.467307 3.117151 5.151425 37 H 3.827453 4.627288 7.092513 3.850678 5.928581 38 H 5.212729 4.584429 6.350285 0.972474 2.488657 39 H 6.458854 4.491709 4.493265 2.328819 3.846658 40 H 6.949333 2.570417 2.608437 5.836266 5.086025 41 H 8.353298 5.191075 2.597687 4.752877 5.391001 42 H 5.823584 3.155123 5.824929 4.845565 2.127997 43 H 2.452354 6.816092 11.106193 6.150516 6.684025 44 H 8.043646 6.192412 6.756442 4.633355 3.130159 45 H 4.438999 8.714951 12.667350 7.041073 8.082469 46 H 4.898503 7.388387 10.112001 3.883002 5.893459 47 H 6.779917 10.859166 14.518437 8.493518 9.732739 48 H 7.108323 9.846528 12.367431 6.149210 8.028416 6 7 8 9 10 6 N 0.000000 7 N 5.130652 0.000000 8 N 6.980689 2.254751 0.000000 9 N 7.612666 10.699776 12.770103 0.000000 10 C 3.203709 2.980871 4.424105 10.335195 0.000000 11 C 2.491525 4.471251 5.864742 10.046482 1.558355 12 C 3.552083 2.430275 3.603372 10.355180 1.549006 13 C 4.652375 3.361864 4.203407 11.780953 1.536039 14 C 3.034594 5.407094 6.926096 10.128241 2.553862 15 C 1.297495 4.929513 6.487945 8.869689 2.547051 16 C 5.509614 4.206056 4.390663 12.886566 2.574254 17 C 5.475968 3.643522 4.508965 12.168126 2.548476 18 C 1.379309 6.027496 7.803384 6.864806 4.411487 19 C 6.842482 5.100120 4.860916 14.184866 3.864185 20 C 6.815475 4.634045 4.966916 13.524291 3.842720 21 C 6.049953 2.199939 1.323681 12.303033 3.533957 22 C 2.314203 6.502461 7.985697 7.766001 4.791789 23 C 7.380762 5.253291 5.111225 14.450142 4.328394 24 C 2.458302 6.739554 8.670821 5.389313 5.516489 25 C 6.441104 1.321873 1.355382 11.804675 4.085026 26 C 3.736088 7.975108 9.822366 4.831794 6.819235 27 C 2.841572 6.463191 8.567854 4.832243 5.547764 28 C 4.873940 8.822150 10.749112 3.509357 7.912663 29 C 4.224160 7.477232 9.611604 3.509700 6.842024 30 C 5.069767 8.601079 10.653881 2.595167 7.923364 31 C 6.470879 9.732235 11.800686 1.160013 9.244893 32 H 3.327988 4.960918 5.978836 10.940280 2.140710 33 H 2.964908 2.720528 4.198866 9.370365 2.164793 34 H 3.992223 3.305067 3.917075 10.999738 2.197765 35 H 2.808687 5.334851 7.110637 9.347776 2.830142 36 H 4.068705 5.512466 6.830377 11.092129 2.771367 37 H 3.274925 6.411624 7.883639 10.194374 3.500354 38 H 3.769827 1.992243 4.082011 9.654172 1.934943 39 H 5.247338 3.538616 4.824851 11.464446 2.713656 40 H 7.577954 5.923246 5.389137 15.027914 4.725706 41 H 7.554932 5.217154 5.567815 13.930139 4.711451 42 H 6.376086 3.227749 2.152911 12.899155 3.925093 43 H 3.356781 7.350592 8.733152 7.730578 5.807923 44 H 7.162121 2.101102 2.150447 12.003208 4.923918 45 H 4.091039 8.431397 10.132132 5.633754 7.126260 46 H 2.472833 5.648221 7.819267 5.649813 4.745342 47 H 5.836544 9.803090 11.670629 3.492224 8.900438 48 H 4.856576 7.561986 9.750534 3.492462 7.155140 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528152 0.000000 14 C 1.532142 3.910988 3.075242 0.000000 15 C 1.507545 2.900958 3.871064 2.495357 0.000000 16 C 3.166641 3.088528 1.393915 3.836899 4.492108 17 C 3.567522 3.638149 1.394849 3.628819 4.912942 18 C 3.672838 4.412582 5.890419 4.293317 2.217687 19 C 4.447610 4.387827 2.448953 4.860073 5.831919 20 C 4.745063 4.797689 2.438532 4.689761 6.168925 21 C 4.829876 2.528355 3.456489 6.032844 5.414465 22 C 3.915445 4.551698 6.182252 4.770530 2.436297 23 C 5.075607 5.073080 2.792454 5.193301 6.529558 24 C 4.941176 5.524762 7.021465 5.352890 3.586030 25 C 5.612384 3.475238 4.082816 6.531295 6.171836 26 C 6.160112 6.704129 8.326888 6.588587 4.722496 27 C 5.226325 5.711920 7.009557 5.442610 4.126742 28 C 7.354080 7.818003 9.424764 7.674246 5.972533 29 C 6.587725 6.982416 8.278110 6.710514 5.511426 30 C 7.538596 7.939933 9.404352 7.728009 6.302940 31 C 8.919301 9.263639 10.706119 9.042006 7.720025 32 H 1.093348 2.820115 2.635370 2.149264 2.110251 33 H 2.842330 1.091639 3.462485 4.184549 2.624788 34 H 2.746589 1.088989 2.863083 4.224713 3.073240 35 H 2.167669 4.191995 3.541153 1.090550 2.755875 36 H 2.171104 4.245457 2.704015 1.092561 3.447546 37 H 2.163646 4.706025 4.017877 1.092470 2.726268 38 H 3.224550 2.424415 2.713379 3.781111 3.754936 39 H 3.755484 3.879929 2.130493 3.635149 4.939382 40 H 5.160334 5.068090 3.424303 5.640294 6.474532 41 H 5.626246 5.705587 3.422498 5.392861 7.024633 42 H 4.988196 2.864100 3.752990 6.272112 5.569762 43 H 4.950270 5.422267 7.181827 5.813755 3.495923 44 H 6.467453 4.458349 4.880772 7.254561 7.021089 45 H 6.338504 6.921522 8.607555 6.861682 4.845877 46 H 4.583600 5.064934 6.148639 4.728398 3.726960 47 H 8.289295 8.743587 10.415957 8.630025 6.866011 48 H 7.054970 7.382064 8.513993 7.065155 6.144653 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630853 6.796933 0.000000 19 C 1.383871 2.783066 7.992595 0.000000 20 C 2.756264 1.390732 8.135821 2.424669 0.000000 21 C 3.513179 4.145791 6.840055 4.232365 4.778875 22 C 6.655896 7.280896 1.367532 8.011375 8.551158 23 C 2.364895 2.384049 8.635504 1.385961 1.384966 24 C 7.900978 7.770088 1.475711 9.254459 9.142918 25 C 4.685339 4.171378 7.312160 5.296676 4.834298 26 C 9.124478 9.134605 2.509993 10.489730 10.501848 27 C 8.074438 7.529728 2.484106 9.380828 8.907801 28 C 10.313898 10.123468 3.780466 11.671822 11.503555 29 C 9.393302 8.695322 3.763728 10.681460 10.061727 30 C 10.435644 9.928681 4.269675 11.760294 11.305866 31 C 11.783418 11.148079 5.704806 13.093043 12.514789 32 H 2.751420 3.851864 4.310042 3.981775 4.822134 33 H 4.138317 4.472214 3.620815 5.461275 5.724150 34 H 2.923619 4.159687 4.700330 4.202405 5.157188 35 H 4.563402 3.834228 4.110393 5.585229 4.990107 36 H 3.374210 3.007315 5.356590 4.161287 3.855814 37 H 4.556236 4.632439 4.321521 5.524819 5.586059 38 H 3.997407 2.871682 4.913514 5.045288 4.186098 39 H 3.350880 1.082974 6.587705 3.866005 2.145301 40 H 2.151570 3.865454 8.647710 1.082442 3.409999 41 H 3.839310 2.163299 8.902235 3.399923 1.083117 42 H 3.414513 4.632635 7.091807 4.060777 5.146067 43 H 7.573229 8.317954 2.212408 8.918459 9.575394 44 H 5.569796 4.710376 8.037858 6.064727 5.264493 45 H 9.262245 9.535596 2.740306 10.628137 10.875707 46 H 7.297669 6.559053 2.673465 8.561875 7.928751 47 H 11.253151 11.158414 4.654722 12.618741 12.536223 48 H 9.718729 8.766103 4.630887 10.953023 10.100174 21 22 23 24 25 21 C 0.000000 22 C 6.888672 0.000000 23 C 4.793244 8.844625 0.000000 24 C 7.844350 2.537826 9.783696 0.000000 25 C 2.091391 7.716376 5.337556 8.016625 0.000000 26 C 8.969998 3.031371 11.090905 1.400559 9.219873 27 C 7.913633 3.763526 9.722088 1.400303 7.724149 28 C 10.000731 4.411470 12.189543 2.421721 10.039205 29 C 9.061646 4.946487 10.952487 2.422073 8.679697 30 C 10.042940 5.207791 12.128148 2.794146 9.795197 31 C 11.275083 6.618963 13.399862 4.229300 10.875975 32 H 4.832761 4.221000 4.847044 5.694018 5.970471 33 H 3.238787 3.841932 6.110405 4.619052 3.884629 34 H 2.644439 4.520535 5.145960 5.959141 4.136295 35 H 6.343656 4.880902 5.734600 4.919058 6.513728 36 H 6.019699 5.791728 4.337000 6.413576 6.495787 37 H 6.910531 4.656858 5.955413 5.393355 7.551915 38 H 3.704344 5.656413 5.086912 5.589544 3.184005 39 H 4.594723 7.261924 3.369081 7.390169 4.181237 40 H 4.723327 8.516604 2.161417 9.974097 6.027691 41 H 5.582919 9.420927 2.144300 9.812184 5.307551 42 H 1.080323 6.936715 4.875432 8.215171 3.150748 43 H 7.627733 1.079889 9.814913 2.942630 8.520995 44 H 3.135669 8.553263 5.900921 8.606458 1.080418 45 H 9.185394 2.744327 11.344481 2.162238 9.660035 46 H 7.223915 4.025729 8.807942 2.146646 6.915247 47 H 10.900774 5.074516 13.184990 3.404344 11.001681 48 H 9.329171 5.884790 11.093795 3.405026 8.709355 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385922 2.426340 0.000000 30 C 2.408154 2.407794 1.399927 1.399359 0.000000 31 C 3.719956 3.720180 2.453943 2.454077 1.435154 32 H 6.803728 6.149680 8.073716 7.528150 8.391178 33 H 5.758929 4.830602 6.833889 6.069335 6.967640 34 H 7.025185 6.364731 8.232642 7.674924 8.519520 35 H 6.212861 4.762978 7.164321 5.943575 7.049446 36 H 7.669968 6.423636 8.739166 7.662375 8.736988 37 H 6.492330 5.654788 7.606825 6.901408 7.786365 38 H 6.948988 5.179176 7.790941 6.255726 7.490828 39 H 8.783212 6.971765 9.664314 8.044686 9.337153 40 H 11.151343 10.208044 12.382171 11.535939 12.559352 41 H 11.193938 9.449585 12.122867 10.524872 11.819735 42 H 9.272481 8.450409 10.385365 9.656003 10.560235 43 H 2.929240 4.299355 4.257647 5.300017 5.282701 44 H 9.813486 8.163428 10.525551 8.999905 10.154677 45 H 1.084247 3.402157 2.131708 3.872974 3.385080 46 H 3.392341 1.083453 3.871836 2.145950 3.393218 47 H 2.146693 3.872379 1.083959 3.408325 2.157715 48 H 3.872947 2.147699 3.408297 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797859 0.000000 33 H 8.282114 3.310852 0.000000 34 H 9.883880 2.593208 1.778187 0.000000 35 H 8.298780 3.058448 4.284859 4.731620 0.000000 36 H 10.024712 2.492402 4.744202 4.530215 1.775858 37 H 9.105236 2.474193 4.898344 4.856624 1.774409 38 H 8.657950 4.034866 2.573328 3.479232 3.482218 39 H 10.487571 4.308071 4.508502 4.616934 3.521158 40 H 13.918819 4.511550 6.141424 4.677881 6.460478 41 H 12.965087 5.798281 6.571218 6.156912 5.546323 42 H 11.840595 4.756609 3.631763 2.540469 6.742601 43 H 6.622575 5.156271 4.672173 5.294741 5.939008 44 H 11.140313 6.907490 4.774939 5.187966 7.120498 45 H 4.583580 6.827958 6.013089 7.077777 6.645061 46 H 4.597189 5.590480 4.285896 5.829894 3.961583 47 H 2.675918 8.947413 7.748229 9.090506 8.164343 48 H 2.675821 8.060419 6.520296 8.178060 6.188916 36 37 38 39 40 36 H 0.000000 37 H 1.772310 0.000000 38 H 3.980623 4.816090 0.000000 39 H 3.154520 4.692988 2.392676 0.000000 40 H 4.968643 6.177917 6.022859 4.948370 0.000000 41 H 4.521319 6.287853 4.732886 2.493787 4.298141 42 H 6.245704 7.042952 4.521811 5.253135 4.320152 43 H 6.830263 5.623433 6.644892 8.319717 9.356440 44 H 7.183557 8.308019 3.707799 4.555663 6.826697 45 H 7.949728 6.654942 7.500659 9.294864 11.201973 46 H 5.632433 5.100621 4.220808 5.945004 9.441403 47 H 9.706984 8.492686 8.837115 10.725109 13.291819 48 H 7.932927 7.349191 6.311338 8.009994 11.864791 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464126 7.607822 0.000000 44 H 5.538003 4.166697 9.360869 0.000000 45 H 11.637420 9.366002 2.294965 10.335388 0.000000 46 H 8.426532 7.829942 4.766155 7.324409 4.295011 47 H 13.175847 11.238801 4.714284 11.498305 2.454708 48 H 10.460456 10.017064 6.315957 8.906377 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833853 0.0627080 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8561715414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8140569240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3181 620. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000003344 -0.000002427 2 9 0.000000508 -0.000002418 0.000000217 3 9 -0.000001172 0.000002044 0.000000100 4 8 -0.000001220 0.000002374 0.000000389 5 7 -0.000002057 -0.000000709 0.000003660 6 7 -0.000001029 -0.000001298 -0.000000761 7 7 -0.000000149 0.000000141 0.000003801 8 7 0.000001214 -0.000001360 0.000005385 9 7 -0.000001528 0.000001450 -0.000000063 10 6 0.000000006 -0.000000204 0.000000965 11 6 -0.000000036 0.000000141 -0.000001995 12 6 0.000000842 -0.000001859 0.000000582 13 6 -0.000000344 0.000000587 0.000001323 14 6 -0.000000399 0.000001296 -0.000002917 15 6 0.000001168 -0.000000935 -0.000002750 16 6 0.000002229 0.000000117 -0.000000825 17 6 -0.000000875 0.000002757 -0.000000060 18 6 0.000001132 -0.000000736 -0.000000971 19 6 -0.000002257 -0.000000215 -0.000001720 20 6 0.000000112 0.000002943 0.000000452 21 6 0.000001355 -0.000002025 0.000004813 22 6 0.000000604 -0.000003771 -0.000002573 23 6 0.000000978 0.000001294 0.000002428 24 6 0.000000142 -0.000001175 -0.000001893 25 6 0.000000410 0.000001208 0.000005514 26 6 -0.000000060 -0.000001518 -0.000002789 27 6 -0.000000247 0.000000866 -0.000000246 28 6 -0.000000599 -0.000001047 -0.000002542 29 6 -0.000000061 0.000001392 -0.000000191 30 6 -0.000000486 0.000000329 -0.000000495 31 6 0.000001794 0.000002279 -0.000001945 32 1 0.000000084 -0.000001872 -0.000001763 33 1 0.000000382 -0.000001269 0.000001646 34 1 0.000000197 -0.000002547 0.000001116 35 1 -0.000000575 0.000002165 -0.000002621 36 1 -0.000000550 0.000001583 -0.000003257 37 1 -0.000000032 0.000000589 -0.000004735 38 1 0.000000268 0.000001964 0.000001939 39 1 -0.000000609 0.000003469 0.000000899 40 1 0.000000641 -0.000001147 0.000000058 41 1 -0.000000708 0.000004306 0.000001118 42 1 0.000000183 -0.000002916 0.000003823 43 1 0.000000870 -0.000004335 -0.000002442 44 1 -0.000000378 0.000001774 0.000006738 45 1 0.000000478 -0.000003327 -0.000002242 46 1 -0.000000438 0.000001751 -0.000000593 47 1 0.000000390 -0.000001889 -0.000002131 48 1 -0.000000483 0.000003101 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000001953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001383 RMS 0.000000342 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 23 24 26 27 29 31 32 33 35 36 37 38 39 40 41 43 45 46 47 48 50 51 52 54 55 56 57 59 61 63 64 65 66 67 68 70 71 72 73 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 92 DE= 1.58D-10 DEPred=-9.20D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00314 0.00470 0.00510 0.00585 0.00789 Eigenvalues --- 0.00946 0.00994 0.01447 0.01502 0.01727 Eigenvalues --- 0.01840 0.01862 0.01989 0.02102 0.02127 Eigenvalues --- 0.02137 0.02166 0.02176 0.02197 0.02207 Eigenvalues --- 0.02210 0.02223 0.02240 0.02254 0.02264 Eigenvalues --- 0.02276 0.02287 0.02325 0.02473 0.02502 Eigenvalues --- 0.02540 0.02808 0.03092 0.03643 0.03985 Eigenvalues --- 0.05003 0.05262 0.05279 0.05602 0.05651 Eigenvalues --- 0.05740 0.06085 0.06464 0.06597 0.07156 Eigenvalues --- 0.08015 0.08409 0.08801 0.09345 0.12280 Eigenvalues --- 0.14027 0.14831 0.15894 0.15970 0.15997 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16027 Eigenvalues --- 0.16044 0.16124 0.16210 0.16767 0.17064 Eigenvalues --- 0.17608 0.19509 0.20753 0.21974 0.22353 Eigenvalues --- 0.22915 0.23000 0.23471 0.23911 0.24307 Eigenvalues --- 0.24452 0.24789 0.25003 0.25024 0.25326 Eigenvalues --- 0.25662 0.25944 0.26341 0.26905 0.27964 Eigenvalues --- 0.28539 0.29270 0.29820 0.31493 0.32217 Eigenvalues --- 0.32515 0.32907 0.34511 0.34525 0.34618 Eigenvalues --- 0.34664 0.34685 0.34843 0.35099 0.35395 Eigenvalues --- 0.35488 0.35537 0.35558 0.35653 0.35716 Eigenvalues --- 0.35807 0.36013 0.36041 0.36088 0.36406 Eigenvalues --- 0.37551 0.41053 0.42052 0.42387 0.42581 Eigenvalues --- 0.43004 0.43643 0.45052 0.46036 0.46501 Eigenvalues --- 0.46841 0.47582 0.47681 0.47815 0.48590 Eigenvalues --- 0.48926 0.49435 0.50457 0.51498 0.52366 Eigenvalues --- 0.53499 0.54782 0.56049 0.58241 0.62652 Eigenvalues --- 0.65676 0.72351 1.30971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.72765726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13807657D-03 Quartic linear search produced a step of -0.79474. Iteration 1 RMS(Cart)= 0.00007236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24182 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53444 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92720 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61909 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00001 2.26765 A6 1.95215 0.00000 0.00000 -0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79127 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94518 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92601 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87425 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.90059 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94872 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11329 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13258 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20534 0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11164 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 -0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 -0.00000 0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A59 2.25135 -0.00000 -0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08393 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12085 -0.00000 -0.00000 0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 0.00000 -0.00000 2.00255 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12368 A68 2.15694 0.00000 -0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 0.00000 2.08849 A76 2.09895 -0.00000 -0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 -0.00000 0.00000 2.08818 A79 2.09986 -0.00000 -0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A84 3.14161 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 -0.00000 0.00000 -0.00527 D4 3.12252 0.00000 -0.00001 -0.00000 -0.00001 3.12251 D5 -2.84362 0.00000 0.00002 0.00001 0.00003 -2.84359 D6 -0.75785 0.00000 0.00002 0.00001 0.00003 -0.75781 D7 1.35523 0.00000 0.00002 0.00001 0.00003 1.35526 D8 3.03746 0.00000 0.00003 0.00000 0.00003 3.03749 D9 0.00976 0.00000 -0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 0.00000 0.00001 -0.00001 -0.00000 -1.02779 D11 1.05868 -0.00000 0.00001 -0.00001 0.00000 1.05868 D12 3.12169 0.00000 0.00001 -0.00001 0.00000 3.12169 D13 1.97364 0.00000 0.00005 -0.00000 0.00004 1.97368 D14 -2.22308 0.00000 0.00005 -0.00000 0.00005 -2.22303 D15 -0.16007 0.00000 0.00005 -0.00000 0.00005 -0.16002 D16 -0.01593 -0.00000 0.00000 0.00000 0.00000 -0.01593 D17 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13227 D18 -3.02906 -0.00000 -0.00003 -0.00000 -0.00004 -3.02909 D19 0.11915 -0.00000 -0.00004 -0.00000 -0.00004 0.11911 D20 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D21 -3.13783 0.00000 0.00000 -0.00000 0.00000 -3.13783 D22 0.00220 0.00000 0.00000 -0.00000 0.00000 0.00221 D23 -3.12641 0.00000 0.00001 -0.00000 0.00001 -3.12641 D24 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 -0.00000 0.00000 3.13558 D26 0.01433 -0.00000 -0.00000 -0.00000 -0.00000 0.01432 D27 -3.13422 0.00000 0.00000 -0.00000 0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 -0.00000 -0.00000 0.00000 -0.00000 3.13858 D30 -0.92188 -0.00000 0.00001 -0.00000 0.00001 -0.92187 D31 1.24998 0.00000 0.00002 -0.00000 0.00001 1.24999 D32 -2.98757 0.00000 0.00001 -0.00000 0.00001 -2.98756 D33 -2.99271 -0.00000 0.00001 -0.00000 0.00001 -2.99270 D34 -0.82085 0.00000 0.00001 -0.00000 0.00001 -0.82084 D35 1.22478 0.00000 0.00001 -0.00000 0.00001 1.22479 D36 1.17417 0.00000 0.00001 -0.00000 0.00001 1.17418 D37 -2.93716 0.00000 0.00001 -0.00000 0.00001 -2.93715 D38 -0.89153 0.00000 0.00001 -0.00000 0.00001 -0.89152 D39 1.22986 -0.00000 -0.00001 -0.00001 -0.00001 1.22985 D40 -0.85429 -0.00000 -0.00001 -0.00001 -0.00002 -0.85431 D41 -2.96152 -0.00000 -0.00001 -0.00001 -0.00002 -2.96153 D42 -2.99849 0.00000 -0.00000 -0.00001 -0.00001 -2.99850 D43 1.20053 0.00000 -0.00000 -0.00001 -0.00001 1.20052 D44 -0.90669 -0.00000 -0.00001 -0.00001 -0.00001 -0.90670 D45 -0.88824 0.00000 -0.00001 -0.00001 -0.00001 -0.88825 D46 -2.97239 0.00000 -0.00001 -0.00001 -0.00001 -2.97241 D47 1.20357 -0.00000 -0.00001 -0.00001 -0.00002 1.20355 D48 -3.07214 0.00000 -0.00000 -0.00001 -0.00001 -3.07215 D49 0.06286 0.00000 -0.00000 -0.00001 -0.00001 0.06285 D50 1.14812 0.00000 -0.00000 -0.00001 -0.00001 1.14811 D51 -2.00006 0.00000 -0.00001 -0.00001 -0.00001 -2.00007 D52 -0.97059 -0.00000 -0.00000 -0.00001 -0.00001 -0.97060 D53 2.16442 -0.00000 -0.00001 -0.00001 -0.00001 2.16441 D54 1.11858 0.00000 -0.00001 -0.00000 -0.00002 1.11856 D55 -0.98384 0.00000 -0.00001 -0.00000 -0.00002 -0.98386 D56 -3.07144 -0.00000 -0.00001 -0.00000 -0.00002 -3.07146 D57 -1.07269 -0.00000 -0.00002 -0.00000 -0.00002 -1.07271 D58 3.10807 -0.00000 -0.00002 -0.00000 -0.00002 3.10805 D59 1.02048 -0.00000 -0.00002 -0.00000 -0.00002 1.02046 D60 -3.12421 0.00000 -0.00001 -0.00000 -0.00002 -3.12423 D61 1.05656 0.00000 -0.00001 -0.00000 -0.00002 1.05654 D62 -1.03104 -0.00000 -0.00001 -0.00000 -0.00002 -1.03106 D63 1.92982 0.00000 0.00002 0.00000 0.00002 1.92984 D64 -1.22263 0.00000 0.00002 0.00000 0.00002 -1.22261 D65 -2.17096 0.00000 0.00002 0.00000 0.00002 -2.17094 D66 0.95978 0.00000 0.00002 0.00000 0.00002 0.95980 D67 -0.10491 -0.00000 0.00002 -0.00000 0.00002 -0.10489 D68 3.02583 -0.00000 0.00002 0.00000 0.00002 3.02585 D69 -0.00468 0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D70 3.13075 0.00000 0.00000 -0.00000 0.00000 3.13075 D71 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13265 -0.00000 -0.00000 0.00000 -0.00000 -3.13265 D74 0.01636 -0.00000 -0.00000 0.00000 -0.00000 0.01636 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13720 -0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D82 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D85 0.00298 -0.00000 -0.00000 0.00000 -0.00000 0.00298 D86 -3.12338 -0.00000 0.00001 0.00000 0.00001 -3.12337 D87 3.13046 -0.00000 -0.00001 0.00000 -0.00001 3.13046 D88 0.00410 0.00000 0.00001 0.00000 0.00001 0.00410 D89 -2.92633 0.00000 0.00008 0.00001 0.00009 -2.92624 D90 0.21688 0.00000 0.00009 0.00001 0.00009 0.21697 D91 0.22989 0.00000 0.00009 0.00001 0.00009 0.22998 D92 -2.91009 0.00000 0.00009 0.00001 0.00010 -2.91000 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 0.00000 -3.13070 D102 0.02391 0.00000 0.00001 -0.00000 0.00001 0.02392 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 0.00000 -0.00000 3.13289 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 -0.00000 0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.233028D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700285 2.596324 2 9 0 -3.549665 -1.001995 1.765913 3 9 0 -6.991690 -0.957341 -1.399737 4 8 0 -0.814809 0.237184 -1.265036 5 7 0 -2.120105 2.019273 0.700935 6 7 0 1.556022 -1.052324 0.249751 7 7 0 -1.849528 2.725936 -0.421265 8 7 0 -3.659719 3.572198 0.623216 9 7 0 8.633981 0.988770 -1.670966 10 6 0 -1.514323 -0.222079 -0.134162 11 6 0 -0.878580 -1.580392 0.289263 12 6 0 -1.368057 0.817726 1.004621 13 6 0 -2.998791 -0.433053 -0.467718 14 6 0 -0.819058 -2.561674 -0.885897 15 6 0 0.489750 -1.407749 0.898001 16 6 0 -3.943015 -0.807267 0.486954 17 6 0 -3.470914 -0.246526 -1.766916 18 6 0 2.659370 -0.983860 1.074634 19 6 0 -5.286037 -0.989774 0.207515 20 6 0 -4.810008 -0.418957 -2.100424 21 6 0 -3.204853 2.529815 1.300466 22 6 0 2.418026 -1.299659 2.383132 23 6 0 -5.695233 -0.787684 -1.101149 24 6 0 3.954494 -0.573915 0.498161 25 6 0 -2.799911 3.644695 -0.422028 26 6 0 5.152629 -0.726670 1.207175 27 6 0 3.991154 -0.017148 -0.786173 28 6 0 6.358186 -0.324376 0.655403 29 6 0 5.191286 0.386647 -1.349568 30 6 0 6.380411 0.235370 -0.627556 31 6 0 7.626698 0.651738 -1.204683 32 1 0 -1.529844 -1.997159 1.062291 33 1 0 -0.314033 1.082028 1.108796 34 1 0 -1.736530 0.429506 1.952994 35 1 0 -0.160764 -2.178923 -1.666571 36 1 0 -1.815333 -2.714734 -1.307439 37 1 0 -0.436301 -3.526750 -0.545871 38 1 0 -1.013353 1.183849 -1.365588 39 1 0 -2.758261 0.035210 -2.532149 40 1 0 -5.982873 -1.277163 0.984372 41 1 0 -5.163846 -0.271720 -3.113469 42 1 0 -3.614372 2.120748 2.212637 43 1 0 3.102976 -1.306431 3.217973 44 1 0 -2.867338 4.390610 -1.200723 45 1 0 5.153016 -1.174053 2.194819 46 1 0 3.064978 0.097249 -1.336612 47 1 0 7.281084 -0.447455 1.210450 48 1 0 5.211039 0.819378 -2.343323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073816 3.507974 6.083205 2.957140 0.000000 6 N 2.560102 5.326286 8.705930 3.094875 4.811672 7 N 5.960363 4.644533 6.400451 2.824266 1.353483 8 N 7.159494 4.716049 5.975876 4.772979 2.188156 9 N 9.347889 12.814699 15.748730 9.487323 11.060661 10 C 3.850943 2.891569 5.669554 1.406811 2.467390 11 C 2.834395 3.106402 6.372678 2.392382 3.829941 12 C 3.663064 2.941150 6.368441 2.407167 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855125 14 C 3.920816 4.113504 6.398383 2.824424 5.019546 15 C 1.744963 4.151479 7.839286 3.014366 4.312152 16 C 5.234456 1.352176 3.588390 3.734436 3.370180 17 C 6.251618 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247425 9.963241 4.362903 5.657017 19 C 6.542923 2.333183 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585646 21 C 5.943227 3.578997 5.813044 4.189304 1.340437 22 C 1.715500 6.006904 10.147415 5.110992 5.868538 23 C 7.498080 3.587400 1.341171 4.989564 4.889585 24 C 3.981525 7.622523 11.116113 5.149077 6.608063 25 C 7.097758 5.190467 6.301243 4.032670 2.089301 26 C 4.705409 8.724558 12.423111 6.530785 7.790324 27 C 4.969011 8.021659 11.040076 4.836452 6.611050 28 C 6.079410 9.992893 13.521961 7.446831 8.796374 29 C 6.287240 9.382898 12.256986 6.008549 7.767012 30 C 6.759310 10.289129 13.447375 7.223405 8.786693 31 C 8.190312 11.682053 14.707972 8.451896 10.025054 32 H 2.775152 2.359049 6.080671 3.304544 4.075624 33 H 3.333975 3.904391 7.419088 2.568972 2.075253 34 H 3.346751 2.317683 6.385989 3.352949 2.059645 35 H 4.388153 4.965053 6.944423 2.535070 5.202783 36 H 4.787440 3.922610 5.467322 3.117157 5.151434 37 H 3.827431 4.627285 7.092536 3.850671 5.928583 38 H 5.212743 4.584440 6.350305 0.972474 2.488644 39 H 6.458868 4.491709 4.493266 2.328814 3.846632 40 H 6.949308 2.570414 2.608443 5.836264 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390982 42 H 5.823616 3.155198 5.824959 4.845573 2.127998 43 H 2.452357 6.816068 11.106186 6.150540 6.684038 44 H 8.043667 6.192471 6.756513 4.633353 3.130160 45 H 4.439002 8.714942 12.667347 7.041102 8.082531 46 H 4.898496 7.388335 10.112008 3.882969 5.893289 47 H 6.779918 10.859152 14.518441 8.493541 9.732765 48 H 7.108316 9.846479 12.367444 6.149187 8.028258 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980662 2.254749 0.000000 9 N 7.612668 10.699694 12.769982 0.000000 10 C 3.203704 2.980869 4.424125 10.335183 0.000000 11 C 2.491527 4.471247 5.864763 10.046487 1.558355 12 C 3.552064 2.430273 3.603374 10.355133 1.549004 13 C 4.652374 3.361870 4.203451 11.780949 1.536039 14 C 3.034608 5.407085 6.926123 10.128274 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509603 4.206076 4.390734 12.886551 2.574252 17 C 5.475979 3.643515 4.508995 12.168141 2.548477 18 C 1.379310 6.027475 7.803354 6.864806 4.411486 19 C 6.842476 5.100143 4.860999 14.184859 3.864185 20 C 6.815484 4.634044 4.966960 13.524310 3.842719 21 C 6.049931 2.199939 1.323682 12.302936 3.533974 22 C 2.314203 6.502467 7.985693 7.765997 4.791797 23 C 7.380763 5.253305 5.111294 14.450150 4.328392 24 C 2.458302 6.739512 8.670763 5.389313 5.516482 25 C 6.441074 1.321873 1.355382 11.804562 4.085039 26 C 3.736079 7.975118 9.822360 4.831794 6.819241 27 C 2.841583 6.463066 8.567709 4.832244 5.547737 28 C 4.873934 8.822141 10.749081 3.509357 7.912665 29 C 4.224169 7.477103 9.611446 3.509701 6.841999 30 C 5.069768 8.601009 10.653782 2.595167 7.923353 31 C 6.470882 9.732158 11.800573 1.160012 9.244882 32 H 3.327988 4.960923 5.978870 10.940284 2.140712 33 H 2.964882 2.720527 4.198851 9.370311 2.164795 34 H 3.992212 3.305066 3.917075 10.999698 2.197762 35 H 2.808713 5.334824 7.110640 9.347825 2.830130 36 H 4.068721 5.512473 6.830425 11.092172 2.771374 37 H 3.274928 6.411616 7.883670 10.194400 3.500355 38 H 3.769812 1.992226 4.082009 9.654138 1.934946 39 H 5.247356 3.538591 4.824856 11.464471 2.713655 40 H 7.577940 5.923273 5.389229 15.027898 4.725702 41 H 7.554948 5.217146 5.567848 13.930172 4.711450 42 H 6.376071 3.227750 2.152911 12.899066 3.925113 43 H 3.356780 7.350600 8.733145 7.730568 5.807932 44 H 7.162090 2.101103 2.150446 12.003083 4.923932 45 H 4.091023 8.431454 10.132183 5.633757 7.126276 46 H 2.472855 5.648027 7.819063 5.649814 4.745298 47 H 5.836535 9.803110 11.670631 3.492224 8.900447 48 H 4.856588 7.561803 9.750319 3.492462 7.155104 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166633 3.088525 1.393914 3.836896 4.492097 17 C 3.567529 3.638139 1.394850 3.628835 4.912950 18 C 3.672840 4.412571 5.890418 4.293326 2.217687 19 C 4.447605 4.387824 2.448954 4.860075 5.831911 20 C 4.745067 4.797678 2.438531 4.689776 6.168929 21 C 4.829895 2.528358 3.456519 6.032866 5.414470 22 C 3.915445 4.551707 6.182253 4.770529 2.436298 23 C 5.075606 5.073072 2.792454 5.193309 6.529555 24 C 4.941178 5.524737 7.021462 5.352906 3.586029 25 C 5.612395 3.475239 4.082850 6.531307 6.171834 26 C 6.160104 6.704143 8.326892 6.588569 4.722489 27 C 5.226337 5.711838 7.009544 5.442673 4.126747 28 C 7.354075 7.818004 9.424766 7.674239 5.972528 29 C 6.587737 6.982336 8.278099 6.710575 5.511430 30 C 7.538600 7.939893 9.404348 7.728036 6.302940 31 C 8.919307 9.263595 10.706115 9.042037 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184546 2.624784 34 H 2.746592 1.088989 2.863068 4.224715 3.073245 35 H 2.167668 4.191984 3.541145 1.090550 2.755885 36 H 2.171105 4.245462 2.704029 1.092561 3.447547 37 H 2.163647 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424407 2.713393 3.781111 3.754934 39 H 3.755494 3.879915 2.130492 3.635170 4.939396 40 H 5.160323 5.068086 3.424301 5.640290 6.474516 41 H 5.626253 5.705574 3.422498 5.392880 7.024642 42 H 4.988223 2.864106 3.753018 6.272143 5.569773 43 H 4.950271 5.422278 7.181829 5.813754 3.495924 44 H 6.467464 4.458350 4.880810 7.254573 7.021086 45 H 6.338486 6.921571 8.607563 6.861631 4.845865 46 H 4.583623 5.064805 6.148616 4.728504 3.726971 47 H 8.289285 8.743608 10.415963 8.630000 6.866004 48 H 7.054988 7.381953 8.513975 7.065244 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796944 0.000000 19 C 1.383873 2.783067 7.992586 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513232 4.145804 6.840032 4.232420 4.778894 22 C 6.655883 7.280907 1.367532 8.011363 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384966 24 C 7.900963 7.770099 1.475711 9.254449 9.142929 25 C 4.685392 4.171399 7.312132 5.296739 4.834332 26 C 9.124470 9.134618 2.509991 10.489723 10.501858 27 C 8.074414 7.529736 2.484106 9.380815 8.907814 28 C 10.313888 10.123482 3.780464 11.671816 11.503568 29 C 9.393279 8.695332 3.763727 10.681448 10.061742 30 C 10.435628 9.928694 4.269674 11.760286 11.305881 31 C 11.783403 11.148093 5.704806 13.093036 12.514807 32 H 2.751408 3.851866 4.310040 3.981765 4.822132 33 H 4.138313 4.472212 3.620799 5.461273 5.724146 34 H 2.923603 4.159667 4.700325 4.202387 5.157165 35 H 4.563390 3.834230 4.110418 5.585221 4.990108 36 H 3.374211 3.007344 5.356601 4.161293 3.855839 37 H 4.556244 4.632461 4.321517 5.524833 5.586083 38 H 3.997420 2.871697 4.913506 5.045306 4.186115 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865454 8.647691 1.082442 3.410000 41 H 3.839308 2.163299 8.902251 3.399921 1.083117 42 H 3.414566 4.632646 7.091790 4.060829 5.146080 43 H 7.573216 8.317965 2.212406 8.918445 9.575399 44 H 5.569853 4.710405 8.037829 6.064798 5.264538 45 H 9.262241 9.535608 2.740302 10.628131 10.875713 46 H 7.297637 6.559057 2.673466 8.561857 7.928763 47 H 11.253146 11.158429 4.654719 12.618737 12.536236 48 H 9.718700 8.766111 4.630887 10.953009 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888673 0.000000 23 C 4.793281 8.844620 0.000000 24 C 7.844303 2.537825 9.783696 0.000000 25 C 2.091392 7.716374 5.337609 8.016571 0.000000 26 C 8.970001 3.031377 11.090906 1.400558 9.219872 27 C 7.913507 3.763517 9.722089 1.400302 7.724005 28 C 10.000712 4.411472 12.189546 2.421720 10.039180 29 C 9.061512 4.946478 10.952491 2.422072 8.679541 30 C 10.042860 5.207788 12.128153 2.794146 9.795104 31 C 11.274993 6.618960 13.399869 4.229301 10.875869 32 H 4.832792 4.220996 4.847036 5.694017 5.970493 33 H 3.238776 3.841941 6.110400 4.619020 3.884620 34 H 2.644440 4.520550 5.145937 5.959123 4.136296 35 H 6.343659 4.880917 5.734596 4.919091 6.513717 36 H 6.019737 5.791725 4.337015 6.413595 6.495821 37 H 6.910559 4.656842 5.955433 5.393359 7.551928 38 H 3.704341 5.656419 5.086930 5.589526 3.184000 39 H 4.594718 7.261943 3.369083 7.390189 4.181235 40 H 4.723388 8.516581 2.161418 9.974078 6.027761 41 H 5.582928 9.420938 2.144300 9.812203 5.307575 42 H 1.080323 6.936720 4.875463 8.215131 3.150750 43 H 7.627734 1.079889 9.814906 2.942625 8.520993 44 H 3.135670 8.553260 5.900986 8.606399 1.080418 45 H 9.185450 2.744341 11.344478 2.162237 9.660086 46 H 7.223735 4.025716 8.807942 2.146646 6.915038 47 H 10.900786 5.074521 13.184993 3.404343 11.001688 48 H 9.328989 5.884778 11.093800 3.405026 8.709139 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803718 6.149689 8.073709 7.528159 8.391180 33 H 5.758946 4.830500 6.833889 6.069237 6.967591 34 H 7.025205 6.364660 8.232649 7.674854 8.519487 35 H 6.212857 4.763065 7.164329 5.943659 7.049491 36 H 7.669953 6.423705 8.739163 7.662444 8.737023 37 H 6.492285 5.654857 7.606794 6.901474 7.786384 38 H 6.948995 5.179112 7.790940 6.255664 7.490798 39 H 8.783233 6.971784 9.664336 8.044706 9.337176 40 H 11.151327 10.208020 12.382155 11.535917 12.559334 41 H 11.193954 9.449611 12.122887 10.524902 11.819762 42 H 9.272489 8.450295 10.385351 9.655880 10.560163 43 H 2.929251 4.299336 4.257651 5.299998 5.282691 44 H 9.813481 8.163277 10.525521 8.999739 10.154576 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282062 3.310854 0.000000 34 H 9.883843 2.593217 1.778188 0.000000 35 H 8.298828 3.058448 4.284852 4.731616 0.000000 36 H 10.024752 2.492396 4.744207 4.530218 1.775857 37 H 9.105260 2.474201 4.898338 4.856633 1.774408 38 H 8.657917 4.034869 2.573324 3.479224 3.482203 39 H 10.487595 4.308077 4.508499 4.616915 3.521165 40 H 13.918803 4.511533 6.141418 4.677861 6.460467 41 H 12.965118 5.798282 6.571214 6.156888 5.546330 42 H 11.840512 4.756649 3.631755 2.540473 6.742613 43 H 6.622566 5.156267 4.672185 5.294758 5.939024 44 H 11.140197 6.907511 4.774931 5.187967 7.120487 45 H 4.583583 6.827939 6.013150 7.077833 6.645025 46 H 4.597190 5.590498 4.285735 5.829783 3.961722 47 H 2.675919 8.947401 7.748255 9.090533 8.164333 48 H 2.675821 8.060433 6.520163 8.177961 6.189028 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816085 0.000000 39 H 3.154556 4.693012 2.392684 0.000000 40 H 4.968642 6.177925 6.022875 4.948371 0.000000 41 H 4.521350 6.287882 4.732902 2.493789 4.298142 42 H 6.245748 7.042992 4.521811 5.253131 4.320212 43 H 6.830258 5.623417 6.644899 8.319735 9.356414 44 H 7.183594 8.308030 3.707797 4.555667 6.826775 45 H 7.949680 6.654851 7.500687 9.294883 11.201957 46 H 5.632543 5.100745 4.220702 5.945020 9.441376 47 H 9.706963 8.492629 8.837127 10.725132 13.291805 48 H 7.933027 7.349293 6.311249 8.010013 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040876 0.000000 43 H 10.464136 7.607826 0.000000 44 H 5.538039 4.166697 9.360866 0.000000 45 H 11.637430 9.366062 2.295002 10.335437 0.000000 46 H 8.426560 7.829778 4.766131 7.324192 4.295011 47 H 13.175866 11.238817 4.714295 11.498309 2.454710 48 H 10.460490 10.016897 6.315933 8.906144 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556579897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135434959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 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 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 766. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000003410 -0.000002363 2 9 0.000000466 -0.000002340 -0.000000199 3 9 -0.000000477 0.000002034 0.000000433 4 8 -0.000000494 0.000001878 0.000000713 5 7 -0.000000258 -0.000000793 0.000003551 6 7 -0.000000157 -0.000000621 -0.000001437 7 7 0.000000072 0.000000624 0.000004054 8 7 0.000000550 -0.000001198 0.000005703 9 7 -0.000000698 0.000001783 -0.000000454 10 6 -0.000000032 0.000000083 0.000000292 11 6 0.000000017 -0.000000288 -0.000001885 12 6 0.000000375 -0.000001564 0.000001297 13 6 -0.000000110 0.000000718 0.000000435 14 6 -0.000000328 0.000001233 -0.000003105 15 6 0.000000379 -0.000001146 -0.000002036 16 6 0.000000510 -0.000000425 -0.000000158 17 6 -0.000000488 0.000002534 0.000000467 18 6 0.000000463 -0.000001352 -0.000001641 19 6 -0.000000434 -0.000000184 -0.000000323 20 6 -0.000000414 0.000002921 0.000000675 21 6 0.000000372 -0.000001703 0.000004396 22 6 0.000000559 -0.000003461 -0.000002333 23 6 -0.000000054 0.000001562 0.000000770 24 6 0.000000161 -0.000000912 -0.000001644 25 6 0.000000119 0.000000789 0.000005604 26 6 0.000000140 -0.000001664 -0.000002254 27 6 -0.000000178 0.000000836 -0.000000731 28 6 -0.000000088 -0.000001153 -0.000001954 29 6 -0.000000327 0.000001571 -0.000000497 30 6 -0.000000218 0.000000551 -0.000000969 31 6 0.000000376 0.000001655 -0.000001154 32 1 0.000000158 -0.000001541 -0.000002048 33 1 0.000000347 -0.000001426 0.000001607 34 1 0.000000431 -0.000002601 0.000001146 35 1 -0.000000468 0.000002187 -0.000002724 36 1 -0.000000424 0.000001738 -0.000003152 37 1 -0.000000194 0.000000679 -0.000004571 38 1 -0.000000154 0.000001858 0.000001944 39 1 -0.000000635 0.000003441 0.000000828 40 1 0.000000298 -0.000001184 -0.000000130 41 1 -0.000000719 0.000004303 0.000001022 42 1 0.000000518 -0.000002910 0.000003802 43 1 0.000000768 -0.000004427 -0.000002390 44 1 -0.000000208 0.000001683 0.000006700 45 1 0.000000497 -0.000003177 -0.000002572 46 1 -0.000000344 0.000001711 -0.000000499 47 1 0.000000337 -0.000001889 -0.000002190 48 1 -0.000000510 0.000003001 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000108 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= -1.88D-10 DEPred=-1.23D-10 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00281 0.00320 0.00507 0.00625 Eigenvalues --- 0.00901 0.01004 0.01253 0.01487 0.01573 Eigenvalues --- 0.01768 0.01877 0.01968 0.02100 0.02108 Eigenvalues --- 0.02148 0.02164 0.02178 0.02198 0.02206 Eigenvalues --- 0.02211 0.02218 0.02229 0.02253 0.02263 Eigenvalues --- 0.02276 0.02287 0.02302 0.02343 0.02501 Eigenvalues --- 0.02519 0.02701 0.02965 0.03557 0.03985 Eigenvalues --- 0.04957 0.05249 0.05330 0.05541 0.05612 Eigenvalues --- 0.05706 0.06090 0.06466 0.06560 0.07137 Eigenvalues --- 0.07826 0.08443 0.08586 0.09338 0.12249 Eigenvalues --- 0.14727 0.15268 0.15458 0.15963 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16046 0.16096 0.16190 0.16457 0.17104 Eigenvalues --- 0.17745 0.19814 0.21107 0.21996 0.22236 Eigenvalues --- 0.22874 0.23138 0.23452 0.23951 0.24122 Eigenvalues --- 0.24361 0.24736 0.24883 0.25026 0.25382 Eigenvalues --- 0.25763 0.25919 0.26485 0.26690 0.27512 Eigenvalues --- 0.28695 0.29331 0.29845 0.31365 0.32145 Eigenvalues --- 0.32670 0.33287 0.33860 0.34516 0.34520 Eigenvalues --- 0.34632 0.34696 0.34856 0.35058 0.35259 Eigenvalues --- 0.35479 0.35490 0.35580 0.35617 0.35672 Eigenvalues --- 0.35747 0.35839 0.36017 0.36073 0.36323 Eigenvalues --- 0.36505 0.40185 0.41860 0.42157 0.42632 Eigenvalues --- 0.43271 0.43665 0.44394 0.46150 0.46512 Eigenvalues --- 0.46765 0.46870 0.47615 0.47811 0.47884 Eigenvalues --- 0.48646 0.49314 0.50003 0.50820 0.52454 Eigenvalues --- 0.53072 0.53626 0.55300 0.56624 0.61377 Eigenvalues --- 0.64514 0.66315 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.19595071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98864 0.01136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.067368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763647 -1.700255 2.596335 2 9 0 -3.549665 -1.002013 1.765909 3 9 0 -6.991679 -0.957363 -1.399753 4 8 0 -0.814806 0.237202 -1.265021 5 7 0 -2.120124 2.019279 0.700942 6 7 0 1.556027 -1.052314 0.249757 7 7 0 -1.849530 2.725951 -0.421249 8 7 0 -3.659764 3.572176 0.623189 9 7 0 8.633995 0.988726 -1.670986 10 6 0 -1.514323 -0.222067 -0.134151 11 6 0 -0.878576 -1.580377 0.289275 12 6 0 -1.368070 0.817737 1.004633 13 6 0 -2.998788 -0.433048 -0.467716 14 6 0 -0.819054 -2.561662 -0.885883 15 6 0 0.489754 -1.407730 0.898010 16 6 0 -3.943012 -0.807278 0.486950 17 6 0 -3.470908 -0.246514 -1.766913 18 6 0 2.659377 -0.983848 1.074638 19 6 0 -5.286032 -0.989794 0.207505 20 6 0 -4.809999 -0.418953 -2.100427 21 6 0 -3.204898 2.529799 1.300447 22 6 0 2.418034 -1.299639 2.383138 23 6 0 -5.695225 -0.787696 -1.101159 24 6 0 3.954501 -0.573914 0.498159 25 6 0 -2.799930 3.644693 -0.422033 26 6 0 5.152640 -0.726699 1.207160 27 6 0 3.991158 -0.017128 -0.786166 28 6 0 6.358198 -0.324416 0.655384 29 6 0 5.191292 0.386657 -1.349565 30 6 0 6.380421 0.235350 -0.627567 31 6 0 7.626711 0.651706 -1.204699 32 1 0 -1.529839 -1.997144 1.062305 33 1 0 -0.314048 1.082047 1.108814 34 1 0 -1.736546 0.429515 1.953004 35 1 0 -0.160764 -2.178910 -1.666559 36 1 0 -1.815331 -2.714727 -1.307421 37 1 0 -0.436293 -3.526736 -0.545857 38 1 0 -1.013345 1.183869 -1.365566 39 1 0 -2.758255 0.035235 -2.532142 40 1 0 -5.982868 -1.277196 0.984358 41 1 0 -5.163836 -0.271711 -3.113473 42 1 0 -3.614432 2.120721 2.212606 43 1 0 3.102985 -1.306406 3.217977 44 1 0 -2.867351 4.390610 -1.200727 45 1 0 5.153028 -1.174097 2.194798 46 1 0 3.064979 0.097293 -1.336595 47 1 0 7.281100 -0.447519 1.210421 48 1 0 5.211042 0.819404 -2.343314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755895 4.676631 0.000000 4 O 4.599492 4.266338 6.292765 0.000000 5 N 5.073814 3.507984 6.083204 2.957137 0.000000 6 N 2.560102 5.326287 8.705928 3.094876 4.811688 7 N 5.960354 4.644549 6.400466 2.824265 1.353484 8 N 7.159498 4.716051 5.975841 4.772962 2.188156 9 N 9.347889 12.814713 15.748731 9.487331 11.060704 10 C 3.850941 2.891567 5.669553 1.406811 2.467389 11 C 2.834395 3.106391 6.372675 2.392383 3.829940 12 C 3.663062 2.941154 6.368440 2.407166 1.449661 13 C 5.014992 2.369866 4.133616 2.419650 2.855122 14 C 3.920818 4.113483 6.398370 2.824430 5.019544 15 C 1.744963 4.151477 7.839285 3.014363 4.312156 16 C 5.234459 1.352176 3.588390 3.734436 3.370184 17 C 6.251621 3.613560 3.610532 2.746044 3.612305 18 C 2.534284 6.247430 9.963242 4.362902 5.657036 19 C 6.542927 2.333184 2.343834 4.864742 4.395564 20 C 7.400463 4.108158 2.353839 4.134007 4.585638 21 C 5.943234 3.578996 5.813011 4.189291 1.340437 22 C 1.715500 6.006911 10.147419 5.110988 5.868550 23 C 7.498083 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622530 11.116113 5.149079 6.608089 25 C 7.097754 5.190479 6.301239 4.032659 2.089301 26 C 4.705409 8.724569 12.423111 6.530789 7.790363 27 C 4.969010 8.021664 11.040075 4.836453 6.611067 28 C 6.079410 9.992905 13.521961 7.446836 8.796416 29 C 6.287239 9.382905 12.256985 6.008552 7.767035 30 C 6.759309 10.289140 13.447375 7.223410 8.786729 31 C 8.190313 11.682066 14.707973 8.451903 10.025094 32 H 2.775152 2.359034 6.080672 3.304545 4.075619 33 H 3.333970 3.904394 7.419087 2.568971 2.075252 34 H 3.346754 2.317688 6.385987 3.352949 2.059646 35 H 4.388156 4.965035 6.944405 2.535075 5.202782 36 H 4.787441 3.922584 5.467306 3.117167 5.151430 37 H 3.827435 4.627264 7.092525 3.850675 5.928581 38 H 5.212729 4.584445 6.350317 0.972474 2.488639 39 H 6.458870 4.491709 4.493266 2.328815 3.846619 40 H 6.949311 2.570414 2.608443 5.836263 5.086046 41 H 8.353305 5.191075 2.597685 4.752875 5.390972 42 H 5.823632 3.155186 5.824907 4.845558 2.127998 43 H 2.452357 6.816077 11.106192 6.150536 6.684050 44 H 8.043661 6.192485 6.756516 4.633343 3.130160 45 H 4.439002 8.714954 12.667347 7.041105 8.082574 46 H 4.898494 7.388336 10.112006 3.882967 5.893291 47 H 6.779918 10.859166 14.518442 8.493547 9.732814 48 H 7.108315 9.846485 12.367442 6.149189 8.028275 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980676 2.254749 0.000000 9 N 7.612669 10.699725 12.770042 0.000000 10 C 3.203708 2.980872 4.424111 10.335195 0.000000 11 C 2.491527 4.471248 5.864751 10.046488 1.558355 12 C 3.552080 2.430272 3.603372 10.355167 1.549004 13 C 4.652375 3.361878 4.203425 11.780957 1.536038 14 C 3.034604 5.407089 6.926103 10.128267 2.553861 15 C 1.297494 4.929504 6.487950 8.869690 2.547053 16 C 5.509604 4.206090 4.390719 12.886560 2.574251 17 C 5.475980 3.643518 4.508952 12.168143 2.548477 18 C 1.379310 6.027481 7.803378 6.864806 4.411491 19 C 6.842476 5.100160 4.860979 14.184866 3.864185 20 C 6.815483 4.634052 4.966915 13.524310 3.842719 21 C 6.049949 2.199940 1.323682 12.302996 3.533961 22 C 2.314203 6.502466 7.985714 7.765997 4.791799 23 C 7.380762 5.253319 5.111259 14.450153 4.328392 24 C 2.458302 6.739526 8.670797 5.389313 5.516489 25 C 6.441082 1.321873 1.355382 11.804605 4.085033 26 C 3.736077 7.975143 9.822414 4.831795 6.819250 27 C 2.841585 6.463071 8.567729 4.832244 5.547743 28 C 4.873932 8.822170 10.749141 3.509357 7.912676 29 C 4.224171 7.477114 9.611476 3.509702 6.842006 30 C 5.069768 8.601033 10.653831 2.595168 7.923363 31 C 6.470882 9.732185 11.800628 1.160012 9.244893 32 H 3.327988 4.960923 5.978857 10.940284 2.140711 33 H 2.964905 2.720518 4.198855 9.370351 2.164795 34 H 3.992230 3.305066 3.917078 10.999734 2.197762 35 H 2.808711 5.334828 7.110621 9.347820 2.830129 36 H 4.068719 5.512480 6.830398 11.092166 2.771375 37 H 3.274921 6.411619 7.883653 10.194382 3.500355 38 H 3.769809 1.992224 4.081995 9.654146 1.934947 39 H 5.247357 3.538587 4.824809 11.464471 2.713656 40 H 7.577939 5.923292 5.389218 15.027906 4.725701 41 H 7.554946 5.217151 5.567795 13.930169 4.711450 42 H 6.376094 3.227751 2.152911 12.899135 3.925096 43 H 3.356780 7.350597 8.733171 7.730567 5.807934 44 H 7.162095 2.101104 2.150446 12.003122 4.923927 45 H 4.091019 8.431483 10.132244 5.633757 7.126286 46 H 2.472861 5.648018 7.819062 5.649815 4.745300 47 H 5.836532 9.803145 11.670702 3.492224 8.900459 48 H 4.856591 7.561808 9.750338 3.492464 7.155110 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075240 0.000000 15 C 1.507546 2.900963 3.871064 2.495359 0.000000 16 C 3.166627 3.088527 1.393913 3.836880 4.492096 17 C 3.567532 3.638135 1.394850 3.628836 4.912951 18 C 3.672840 4.412589 5.890421 4.293323 2.217687 19 C 4.447600 4.387825 2.448954 4.860057 5.831910 20 C 4.745068 4.797675 2.438531 4.689772 6.168930 21 C 4.829885 2.528358 3.456493 6.032849 5.414475 22 C 3.915445 4.551718 6.182257 4.770528 2.436298 23 C 5.075604 5.073070 2.792454 5.193297 6.529555 24 C 4.941178 5.524760 7.021466 5.352901 3.586029 25 C 5.612390 3.475238 4.082843 6.531299 6.171832 26 C 6.160101 6.704175 8.326897 6.588555 4.722487 27 C 5.226340 5.711855 7.009547 5.442678 4.126748 28 C 7.354072 7.818038 9.424773 7.674225 5.972527 29 C 6.587740 6.982357 8.278102 6.710577 5.511431 30 C 7.538601 7.939922 9.404354 7.728030 6.302940 31 C 8.919308 9.263628 10.706122 9.042031 7.720026 32 H 1.093349 2.820115 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184551 2.624791 34 H 2.746593 1.088989 2.863067 4.224714 3.073254 35 H 2.167668 4.191987 3.541135 1.090550 2.755886 36 H 2.171105 4.245461 2.704021 1.092561 3.447548 37 H 2.163648 4.706025 4.017884 1.092470 2.726261 38 H 3.224550 2.424403 2.713400 3.781117 3.754926 39 H 3.755501 3.879910 2.130493 3.635181 4.939398 40 H 5.160316 5.068088 3.424301 5.640269 6.474514 41 H 5.626255 5.705570 3.422498 5.392880 7.024643 42 H 4.988210 2.864107 3.752983 6.272120 5.569782 43 H 4.950271 5.422289 7.181832 5.813753 3.495924 44 H 6.467459 4.458349 4.880806 7.254567 7.021083 45 H 6.338480 6.921606 8.607569 6.861611 4.845861 46 H 4.583629 5.064811 6.148616 4.728519 3.726974 47 H 8.289281 8.743647 10.415970 8.629982 6.866001 48 H 7.054993 7.381970 8.513978 7.065251 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383873 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513214 4.145766 6.840060 4.232397 4.778853 22 C 6.655888 7.280909 1.367531 8.011368 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900968 7.770100 1.475710 9.254453 9.142928 25 C 4.685396 4.171380 7.312144 5.296744 4.834315 26 C 9.124477 9.134620 2.509990 10.489729 10.501858 27 C 8.074417 7.529736 2.484105 9.380817 8.907812 28 C 10.313897 10.123484 3.780464 11.671822 11.503568 29 C 9.393283 8.695332 3.763727 10.681451 10.061741 30 C 10.435636 9.928695 4.269674 11.760291 11.305881 31 C 11.783412 11.148095 5.704806 13.093043 12.514807 32 H 2.751403 3.851873 4.310040 3.981762 4.822138 33 H 4.138314 4.472208 3.620822 5.461274 5.724143 34 H 2.923605 4.159665 4.700347 4.202388 5.157162 35 H 4.563373 3.834224 4.110417 5.585202 4.990098 36 H 3.374190 3.007348 5.356599 4.161269 3.855836 37 H 4.556228 4.632464 4.321510 5.524817 5.586082 38 H 3.997428 2.871706 4.913500 5.045317 4.186125 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647694 1.082442 3.410000 41 H 3.839308 2.163298 8.902250 3.399921 1.083116 42 H 3.414533 4.632600 7.091826 4.060786 5.146026 43 H 7.573223 8.317967 2.212405 8.918453 9.575402 44 H 5.569860 4.710390 8.037837 6.064807 5.264527 45 H 9.262249 9.535610 2.740301 10.628137 10.875713 46 H 7.297637 6.559055 2.673466 8.561857 7.928760 47 H 11.253156 11.158431 4.654719 12.618744 12.536236 48 H 9.718704 8.766110 4.630886 10.953011 10.100188 21 22 23 24 25 21 C 0.000000 22 C 6.888698 0.000000 23 C 4.793247 8.844624 0.000000 24 C 7.844341 2.537824 9.783697 0.000000 25 C 2.091393 7.716382 5.337604 8.016592 0.000000 26 C 8.970057 3.031378 11.090907 1.400558 9.219908 27 C 7.913533 3.763514 9.722089 1.400302 7.724015 28 C 10.000773 4.411473 12.189548 2.421720 10.039222 29 C 9.061546 4.946476 10.952490 2.422072 8.679559 30 C 10.042911 5.207787 12.128154 2.794146 9.795137 31 C 11.275049 6.618960 13.399871 4.229301 10.875908 32 H 4.832778 4.220996 4.847038 5.694017 5.970487 33 H 3.238783 3.841953 6.110399 4.619050 3.884618 34 H 2.644443 4.520566 5.145936 5.959149 4.136297 35 H 6.343643 4.880918 5.734580 4.919088 6.513708 36 H 6.019711 5.791724 4.337000 6.413592 6.495811 37 H 6.910544 4.656839 5.955423 5.393348 7.551921 38 H 3.704329 5.656408 5.086942 5.589524 3.183990 39 H 4.594679 7.261943 3.369083 7.390188 4.181206 40 H 4.723372 8.516586 2.161418 9.974082 6.027770 41 H 5.582883 9.420939 2.144300 9.812201 5.307553 42 H 1.080323 6.936756 4.875411 8.215177 3.150750 43 H 7.627763 1.079889 9.814911 2.942624 8.521002 44 H 3.135670 8.553263 5.900986 8.606416 1.080418 45 H 9.185512 2.744345 11.344480 2.162237 9.660129 46 H 7.223741 4.025713 8.807940 2.146646 6.915030 47 H 10.900856 5.074523 13.184996 3.404342 11.001739 48 H 9.329014 5.884776 11.093799 3.405026 8.709148 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391180 33 H 5.758986 4.830521 6.833931 6.069264 6.967628 34 H 7.025240 6.364678 8.232686 7.674877 8.519519 35 H 6.212845 4.763072 7.164317 5.943662 7.049486 36 H 7.669941 6.423711 8.739151 7.662448 8.737019 37 H 6.492261 5.654858 7.606769 6.901471 7.786369 38 H 6.948997 5.179107 7.790945 6.255663 7.490802 39 H 8.783233 6.971782 9.664336 8.044705 9.337176 40 H 11.151333 10.208023 12.382162 11.535920 12.559340 41 H 11.193952 9.449607 12.122884 10.524898 11.819759 42 H 9.272555 8.450327 10.385422 9.655921 10.560222 43 H 2.929254 4.299332 4.257653 5.299994 5.282689 44 H 9.813513 8.163282 10.525559 8.999751 10.154605 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282101 3.310850 0.000000 34 H 9.883877 2.593211 1.778188 0.000000 35 H 8.298823 3.058448 4.284861 4.731618 0.000000 36 H 10.024747 2.492395 4.744211 4.530213 1.775857 37 H 9.105244 2.474203 4.898343 4.856633 1.774408 38 H 8.657923 4.034869 2.573313 3.479221 3.482208 39 H 10.487595 4.308087 4.508494 4.616912 3.521168 40 H 13.918810 4.511527 6.141420 4.677862 6.460445 41 H 12.965114 5.798290 6.571210 6.156884 5.546322 42 H 11.840577 4.756630 3.631767 2.540478 6.742594 43 H 6.622565 5.156267 4.672194 5.294775 5.939025 44 H 11.140232 6.907507 4.774927 5.187968 7.120478 45 H 4.583584 6.827932 6.013192 7.077872 6.645007 46 H 4.597191 5.590504 4.285743 5.829792 3.961741 47 H 2.675919 8.947397 7.748301 9.090574 8.164317 48 H 2.675821 8.060438 6.520184 8.177979 6.189038 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980655 4.816089 0.000000 39 H 3.154573 4.693023 2.392691 0.000000 40 H 4.968613 6.177903 6.022885 4.948371 0.000000 41 H 4.521353 6.287885 4.732913 2.493788 4.298143 42 H 6.245711 7.042972 4.521799 5.253087 4.320176 43 H 6.830258 5.623415 6.644886 8.319736 9.356422 44 H 7.183588 8.308024 3.707789 4.555641 6.826790 45 H 7.949661 6.654818 7.500691 9.294883 11.201964 46 H 5.632559 5.100760 4.220689 5.945018 9.441376 47 H 9.706946 8.492599 8.837135 10.725132 13.291814 48 H 7.933036 7.349297 6.311246 8.010011 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040820 0.000000 43 H 10.464137 7.607868 0.000000 44 H 5.538021 4.166698 9.360869 0.000000 45 H 11.637428 9.366136 2.295012 10.335475 0.000000 46 H 8.426556 7.829791 4.766124 7.324178 4.295011 47 H 13.175863 11.238898 4.714299 11.498356 2.454710 48 H 10.460486 10.016927 6.315927 8.906148 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833844 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556490760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135345278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000483 -0.000003519 -0.000002398 2 9 0.000000325 -0.000002281 -0.000000312 3 9 -0.000000407 0.000002060 0.000000479 4 8 -0.000000229 0.000001528 0.000000670 5 7 0.000000032 -0.000001076 0.000003224 6 7 -0.000000087 -0.000000453 -0.000001485 7 7 -0.000000104 0.000000462 0.000004150 8 7 0.000000430 -0.000000684 0.000005671 9 7 -0.000000566 0.000001928 -0.000000534 10 6 0.000000003 0.000000081 0.000000300 11 6 0.000000022 -0.000000348 -0.000001819 12 6 0.000000448 -0.000001342 0.000001491 13 6 -0.000000203 0.000000724 0.000000062 14 6 -0.000000251 0.000001163 -0.000003193 15 6 0.000000350 -0.000001217 -0.000001972 16 6 0.000000220 -0.000000564 0.000000082 17 6 -0.000000418 0.000002519 0.000000671 18 6 0.000000138 -0.000001524 -0.000001876 19 6 -0.000000123 -0.000000147 -0.000000066 20 6 -0.000000507 0.000002905 0.000000728 21 6 0.000000602 -0.000001527 0.000004203 22 6 0.000000620 -0.000003384 -0.000002168 23 6 -0.000000142 0.000001612 0.000000493 24 6 0.000000130 -0.000000847 -0.000001605 25 6 -0.000000171 0.000000673 0.000005972 26 6 0.000000375 -0.000001774 -0.000002160 27 6 -0.000000202 0.000000970 -0.000000952 28 6 -0.000000007 -0.000001139 -0.000001790 29 6 -0.000000292 0.000001548 -0.000000480 30 6 -0.000000221 0.000000649 -0.000001084 31 6 0.000000075 0.000001415 -0.000000958 32 1 0.000000265 -0.000001445 -0.000002188 33 1 0.000000327 -0.000001509 0.000001725 34 1 0.000000416 -0.000002607 0.000001095 35 1 -0.000000445 0.000002212 -0.000002764 36 1 -0.000000371 0.000001764 -0.000003086 37 1 -0.000000205 0.000000717 -0.000004550 38 1 -0.000000341 0.000001904 0.000001929 39 1 -0.000000569 0.000003433 0.000000812 40 1 0.000000234 -0.000001183 -0.000000145 41 1 -0.000000747 0.000004300 0.000000994 42 1 0.000000524 -0.000002865 0.000003843 43 1 0.000000758 -0.000004422 -0.000002372 44 1 -0.000000157 0.000001647 0.000006732 45 1 0.000000500 -0.000003145 -0.000002630 46 1 -0.000000295 0.000001656 -0.000000481 47 1 0.000000309 -0.000001869 -0.000002204 48 1 -0.000000527 0.000002998 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000062 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 94 DE= 1.05D-11 DEPred=-2.07D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00222 0.00311 0.00365 0.00518 0.00628 Eigenvalues --- 0.00899 0.00972 0.01222 0.01491 0.01567 Eigenvalues --- 0.01745 0.01879 0.01961 0.02097 0.02106 Eigenvalues --- 0.02145 0.02162 0.02173 0.02198 0.02206 Eigenvalues --- 0.02211 0.02217 0.02228 0.02252 0.02263 Eigenvalues --- 0.02276 0.02287 0.02299 0.02348 0.02490 Eigenvalues --- 0.02515 0.02697 0.02997 0.03544 0.03993 Eigenvalues --- 0.04967 0.05262 0.05281 0.05522 0.05611 Eigenvalues --- 0.05699 0.06089 0.06481 0.06536 0.07063 Eigenvalues --- 0.07801 0.08393 0.08584 0.09318 0.12252 Eigenvalues --- 0.14578 0.15196 0.15535 0.15936 0.15997 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16012 Eigenvalues --- 0.16042 0.16080 0.16182 0.16458 0.17099 Eigenvalues --- 0.17727 0.19795 0.21135 0.21992 0.22237 Eigenvalues --- 0.22879 0.23057 0.23376 0.23994 0.24188 Eigenvalues --- 0.24269 0.24721 0.24865 0.25025 0.25299 Eigenvalues --- 0.25656 0.25881 0.26356 0.26724 0.27385 Eigenvalues --- 0.28623 0.29261 0.29946 0.30970 0.32159 Eigenvalues --- 0.32584 0.32900 0.33596 0.34517 0.34518 Eigenvalues --- 0.34627 0.34673 0.34898 0.35027 0.35198 Eigenvalues --- 0.35448 0.35489 0.35571 0.35585 0.35660 Eigenvalues --- 0.35738 0.35830 0.36017 0.36073 0.36242 Eigenvalues --- 0.36351 0.40293 0.41909 0.42169 0.42619 Eigenvalues --- 0.43162 0.43659 0.44334 0.46093 0.46482 Eigenvalues --- 0.46765 0.46939 0.47616 0.47788 0.47873 Eigenvalues --- 0.48612 0.49326 0.49676 0.50762 0.52420 Eigenvalues --- 0.52530 0.53553 0.55343 0.56626 0.61370 Eigenvalues --- 0.64495 0.66169 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.44624879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22117547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 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D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.018496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700281 2.596326 2 9 0 -3.549660 -1.001993 1.765917 3 9 0 -6.991693 -0.957351 -1.399725 4 8 0 -0.814813 0.237179 -1.265041 5 7 0 -2.120107 2.019274 0.700921 6 7 0 1.556023 -1.052323 0.249753 7 7 0 -1.849529 2.725931 -0.421283 8 7 0 -3.659711 3.572208 0.623202 9 7 0 8.633984 0.988773 -1.670957 10 6 0 -1.514324 -0.222081 -0.134164 11 6 0 -0.878580 -1.580392 0.289264 12 6 0 -1.368058 0.817729 1.004613 13 6 0 -2.998792 -0.433056 -0.467717 14 6 0 -0.819057 -2.561677 -0.885894 15 6 0 0.489750 -1.407746 0.898002 16 6 0 -3.943013 -0.807269 0.486958 17 6 0 -3.470919 -0.246533 -1.766914 18 6 0 2.659370 -0.983859 1.074636 19 6 0 -5.286036 -0.989778 0.207522 20 6 0 -4.810013 -0.418966 -2.100418 21 6 0 -3.204849 2.529825 1.300455 22 6 0 2.418026 -1.299658 2.383133 23 6 0 -5.695235 -0.787691 -1.101141 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799908 3.644696 -0.422045 26 6 0 5.152633 -0.726704 1.207163 27 6 0 3.991150 -0.017111 -0.786155 28 6 0 6.358190 -0.324410 0.655392 29 6 0 5.191283 0.386686 -1.349548 30 6 0 6.380412 0.235373 -0.627551 31 6 0 7.626700 0.651742 -1.204676 32 1 0 -1.529844 -1.997157 1.062293 33 1 0 -0.314034 1.082033 1.108788 34 1 0 -1.736531 0.429514 1.952988 35 1 0 -0.160764 -2.178926 -1.666568 36 1 0 -1.815333 -2.714739 -1.307435 37 1 0 -0.436298 -3.526751 -0.545867 38 1 0 -1.013356 1.183844 -1.365596 39 1 0 -2.758268 0.035203 -2.532149 40 1 0 -5.982870 -1.277166 0.984383 41 1 0 -5.163854 -0.271732 -3.113463 42 1 0 -3.614367 2.120764 2.212629 43 1 0 3.102976 -1.306428 3.217974 44 1 0 -2.867334 4.390608 -1.200744 45 1 0 5.153021 -1.174116 2.194794 46 1 0 3.064971 0.097313 -1.336583 47 1 0 7.281091 -0.447516 1.210429 48 1 0 5.211033 0.819445 -2.343291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073820 3.507976 6.083204 2.957138 0.000000 6 N 2.560102 5.326282 8.705931 3.094879 4.811672 7 N 5.960366 4.644535 6.400450 2.824262 1.353483 8 N 7.159497 4.716060 5.975888 4.772979 2.188156 9 N 9.347888 12.814696 15.748737 9.487329 11.060660 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372677 2.392382 3.829941 12 C 3.663067 2.941150 6.368440 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113503 6.398384 2.824423 5.019545 15 C 1.744963 4.151475 7.839285 3.014368 4.312153 16 C 5.234452 1.352176 3.588390 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746043 3.612311 18 C 2.534284 6.247420 9.963242 4.362908 5.657020 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400458 4.108158 2.353839 4.134006 4.585642 21 C 5.943230 3.579007 5.813050 4.189305 1.340436 22 C 1.715500 6.006900 10.147414 5.110997 5.868543 23 C 7.498076 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622518 11.116115 5.149082 6.608064 25 C 7.097761 5.190475 6.301250 4.032669 2.089301 26 C 4.705409 8.724557 12.423112 6.530794 7.790341 27 C 4.969009 8.021651 11.040079 4.836452 6.611030 28 C 6.079410 9.992892 13.521963 7.446839 8.796388 29 C 6.287238 9.382891 12.256991 6.008550 7.766993 30 C 6.759309 10.289125 13.447380 7.223410 8.786692 31 C 8.190312 11.682050 14.707979 8.451902 10.025053 32 H 2.775151 2.359046 6.080668 3.304544 4.075625 33 H 3.333979 3.904390 7.419087 2.568973 2.075254 34 H 3.346755 2.317681 6.385985 3.352949 2.059645 35 H 4.388153 4.965052 6.944425 2.535067 5.202780 36 H 4.787439 3.922612 5.467324 3.117155 5.151434 37 H 3.827430 4.627286 7.092538 3.850669 5.928583 38 H 5.212745 4.584441 6.350306 0.972474 2.488641 39 H 6.458870 4.491710 4.493266 2.328814 3.846627 40 H 6.949301 2.570413 2.608443 5.836263 5.086040 41 H 8.353301 5.191075 2.597685 4.752875 5.390978 42 H 5.823621 3.155210 5.824965 4.845575 2.127998 43 H 2.452358 6.816064 11.106185 6.150546 6.684044 44 H 8.043671 6.192479 6.756522 4.633353 3.130160 45 H 4.439002 8.714943 12.667345 7.041112 8.082561 46 H 4.898494 7.388324 10.112012 3.882963 5.893249 47 H 6.779918 10.859152 14.518443 8.493551 9.732789 48 H 7.108314 9.846470 12.367451 6.149185 8.028227 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980661 2.254748 0.000000 9 N 7.612669 10.699694 12.769974 0.000000 10 C 3.203704 2.980868 4.424129 10.335185 0.000000 11 C 2.491527 4.471245 5.864767 10.046489 1.558355 12 C 3.552063 2.430273 3.603374 10.355132 1.549004 13 C 4.652375 3.361869 4.203458 11.780953 1.536038 14 C 3.034608 5.407082 6.926127 10.128277 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509602 4.206076 4.390744 12.886552 2.574251 17 C 5.475982 3.643511 4.508999 12.168149 2.548477 18 C 1.379310 6.027478 7.803354 6.864806 4.411488 19 C 6.842475 5.100144 4.861012 14.184862 3.864185 20 C 6.815486 4.634041 4.966968 13.524319 3.842718 21 C 6.049931 2.199939 1.323682 12.302931 3.533977 22 C 2.314203 6.502473 7.985696 7.765996 4.791799 23 C 7.380764 5.253304 5.111304 14.450157 4.328392 24 C 2.458302 6.739514 8.670760 5.389313 5.516484 25 C 6.441073 1.321873 1.355381 11.804558 4.085041 26 C 3.736076 7.975136 9.822376 4.831795 6.819246 27 C 2.841587 6.463045 8.567682 4.832244 5.547733 28 C 4.873932 8.822158 10.749094 3.509357 7.912670 29 C 4.224171 7.477084 9.611420 3.509701 6.841996 30 C 5.069769 8.601009 10.653775 2.595168 7.923354 31 C 6.470883 9.732158 11.800566 1.160012 9.244884 32 H 3.327988 4.960923 5.978877 10.940285 2.140712 33 H 2.964882 2.720527 4.198848 9.370309 2.164795 34 H 3.992212 3.305066 3.917075 10.999697 2.197761 35 H 2.808715 5.334818 7.110641 9.347830 2.830129 36 H 4.068722 5.512470 6.830431 11.092176 2.771375 37 H 3.274927 6.411613 7.883675 10.194401 3.500355 38 H 3.769814 1.992221 4.082009 9.654142 1.934946 39 H 5.247360 3.538585 4.824857 11.464482 2.713655 40 H 7.577937 5.923275 5.389243 15.027898 4.725702 41 H 7.554951 5.217142 5.567853 13.930184 4.711450 42 H 6.376072 3.227750 2.152911 12.899060 3.925117 43 H 3.356780 7.350607 8.733148 7.730565 5.807934 44 H 7.162089 2.101104 2.150446 12.003079 4.923934 45 H 4.091017 8.431485 10.132214 5.633758 7.126283 46 H 2.472863 5.647984 7.819015 5.649815 4.745289 47 H 5.836531 9.803136 11.670655 3.492225 8.900454 48 H 4.856593 7.561769 9.750276 3.492463 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492095 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447604 4.387823 2.448954 4.860075 5.831909 20 C 4.745067 4.797676 2.438531 4.689777 6.168930 21 C 4.829899 2.528359 3.456524 6.032870 5.414471 22 C 3.915445 4.551712 6.182254 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193310 6.529554 24 C 4.941178 5.524737 7.021464 5.352906 3.586029 25 C 5.612397 3.475240 4.082855 6.531308 6.171834 26 C 6.160101 6.704156 8.326895 6.588558 4.722486 27 C 5.226341 5.711822 7.009544 5.442688 4.126749 28 C 7.354072 7.818014 9.424770 7.674230 5.972526 29 C 6.587741 6.982322 8.278099 6.710589 5.511432 30 C 7.538601 7.939892 9.404351 7.728039 6.302940 31 C 8.919309 9.263594 10.706119 9.042041 7.720026 32 H 1.093349 2.820122 2.635366 2.149264 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624785 34 H 2.746594 1.088989 2.863065 4.224717 3.073247 35 H 2.167667 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424406 2.713394 3.781110 3.754935 39 H 3.755495 3.879913 2.130493 3.635172 4.939398 40 H 5.160321 5.068085 3.424301 5.640290 6.474513 41 H 5.626253 5.705572 3.422498 5.392882 7.024644 42 H 4.988228 2.864107 3.753024 6.272150 5.569776 43 H 4.950271 5.422283 7.181829 5.813753 3.495925 44 H 6.467465 4.458351 4.880814 7.254574 7.021087 45 H 6.338479 6.921593 8.607567 6.861610 4.845860 46 H 4.583630 5.064775 6.148613 4.728533 3.726975 47 H 8.289281 8.743625 10.415968 8.629985 6.866001 48 H 7.054995 7.381931 8.513974 7.065266 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383873 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513240 4.145807 6.840032 4.232428 4.778897 22 C 6.655881 7.280909 1.367531 8.011360 8.551164 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770103 1.475710 9.254449 9.142933 25 C 4.685399 4.171401 7.312133 5.296748 4.834336 26 C 9.124470 9.134623 2.509990 10.489724 10.501862 27 C 8.074411 7.529740 2.484106 9.380814 8.907819 28 C 10.313889 10.123488 3.780463 11.671817 11.503573 29 C 9.393276 8.695337 3.763727 10.681448 10.061749 30 C 10.435628 9.928701 4.269674 11.760287 11.305888 31 C 11.783404 11.148101 5.704806 13.093039 12.514815 32 H 2.751405 3.851866 4.310040 3.981762 4.822131 33 H 4.138312 4.472211 3.620802 5.461272 5.724144 34 H 2.923600 4.159665 4.700327 4.202384 5.157161 35 H 4.563390 3.834232 4.110419 5.585222 4.990110 36 H 3.374213 3.007346 5.356601 4.161295 3.855841 37 H 4.556244 4.632463 4.321516 5.524834 5.586085 38 H 3.997421 2.871698 4.913510 5.045308 4.186116 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414575 4.632649 7.091791 4.060837 5.146084 43 H 7.573214 8.317967 2.212405 8.918443 9.575400 44 H 5.569861 4.710408 8.037830 6.064807 5.264543 45 H 9.262242 9.535612 2.740301 10.628131 10.875714 46 H 7.297631 6.559060 2.673466 8.561855 7.928768 47 H 11.253148 11.158435 4.654719 12.618739 12.536240 48 H 9.718697 8.766117 4.630887 10.953009 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793287 8.844619 0.000000 24 C 7.844302 2.537824 9.783698 0.000000 25 C 2.091393 7.716379 5.337616 8.016570 0.000000 26 C 8.970016 3.031378 11.090907 1.400558 9.219889 27 C 7.913484 3.763514 9.722091 1.400302 7.723980 28 C 10.000724 4.411472 12.189548 2.421720 10.039194 29 C 9.061490 4.946475 10.952494 2.422072 8.679517 30 C 10.042856 5.207786 12.128157 2.794146 9.795100 31 C 11.274988 6.618959 13.399875 4.229301 10.875865 32 H 4.832798 4.220995 4.847034 5.694017 5.970497 33 H 3.238774 3.841947 6.110399 4.619020 3.884619 34 H 2.644440 4.520554 5.145933 5.959123 4.136296 35 H 6.343660 4.880917 5.734597 4.919093 6.513715 36 H 6.019743 5.791724 4.337017 6.413596 6.495823 37 H 6.910564 4.656839 5.955434 5.393357 7.551929 38 H 3.704340 5.656424 5.086932 5.589530 3.183999 39 H 4.594718 7.261947 3.369083 7.390195 4.181234 40 H 4.723397 8.516576 2.161418 9.974075 6.027770 41 H 5.582930 9.420940 2.144300 9.812208 5.307578 42 H 1.080323 6.936724 4.875469 8.215129 3.150750 43 H 7.627737 1.079889 9.814905 2.942623 8.520998 44 H 3.135670 8.553265 5.900994 8.606399 1.080418 45 H 9.185479 2.744345 11.344478 2.162237 9.660118 46 H 7.223693 4.025712 8.807944 2.146646 6.914991 47 H 10.900808 5.074523 13.184996 3.404342 11.001714 48 H 9.328953 5.884775 11.093805 3.405026 8.709098 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758962 4.830479 6.833902 6.069220 6.967589 34 H 7.025217 6.364645 8.232658 7.674841 8.519485 35 H 6.212847 4.763083 7.164321 5.943675 7.049495 36 H 7.669943 6.423719 8.739156 7.662458 8.737027 37 H 6.492267 5.654875 7.606779 6.901490 7.786385 38 H 6.949007 5.179104 7.790951 6.255658 7.490802 39 H 8.783240 6.971791 9.664344 8.044715 9.337185 40 H 11.151325 10.208017 12.382154 11.535914 12.559333 41 H 11.193959 9.449619 12.122894 10.524912 11.819771 42 H 9.272504 8.450273 10.385363 9.655859 10.560158 43 H 2.929254 4.299330 4.257652 5.299992 5.282688 44 H 9.813499 8.163252 10.525537 8.999714 10.154572 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282060 3.310856 0.000000 34 H 9.883842 2.593220 1.778188 0.000000 35 H 8.298833 3.058448 4.284850 4.731615 0.000000 36 H 10.024756 2.492396 4.744208 4.530220 1.775857 37 H 9.105261 2.474203 4.898338 4.856636 1.774408 38 H 8.657921 4.034870 2.573323 3.479223 3.482200 39 H 10.487605 4.308077 4.508498 4.616913 3.521167 40 H 13.918803 4.511530 6.141417 4.677857 6.460467 41 H 12.965129 5.798281 6.571213 6.156884 5.546332 42 H 11.840507 4.756657 3.631753 2.540474 6.742617 43 H 6.622563 5.156267 4.672191 5.294763 5.939024 44 H 11.140193 6.907515 4.774930 5.187967 7.120484 45 H 4.583584 6.827931 6.013178 7.077855 6.645004 46 H 4.597191 5.590504 4.285695 5.829756 3.961758 47 H 2.675919 8.947397 7.748275 9.090549 8.164319 48 H 2.675821 8.060439 6.520135 8.177940 6.189054 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154558 4.693014 2.392685 0.000000 40 H 4.968643 6.177925 6.022876 4.948371 0.000000 41 H 4.521351 6.287884 4.732904 2.493789 4.298143 42 H 6.245756 7.043000 4.521811 5.253132 4.320222 43 H 6.830258 5.623415 6.644904 8.319740 9.356409 44 H 7.183596 8.308031 3.707796 4.555666 6.826785 45 H 7.949660 6.654819 7.500704 9.294888 11.201955 46 H 5.632571 5.100781 4.220680 5.945027 9.441372 47 H 9.706949 8.492606 8.837143 10.725140 13.291805 48 H 7.933049 7.349320 6.311235 8.010022 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040878 0.000000 43 H 10.464138 7.607829 0.000000 44 H 5.538043 4.166697 9.360870 0.000000 45 H 11.637432 9.366091 2.295013 10.335470 0.000000 46 H 8.426569 7.829740 4.766122 7.324144 4.295011 47 H 13.175872 11.238838 4.714298 11.498336 2.454710 48 H 10.460503 10.016862 6.315925 8.906101 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554624295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133479552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3029 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2434 939. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000647 -0.000003545 -0.000002314 2 9 0.000000387 -0.000002309 -0.000000432 3 9 -0.000000467 0.000002026 0.000000452 4 8 -0.000000326 0.000001831 0.000000618 5 7 0.000000024 -0.000000798 0.000003410 6 7 0.000000104 -0.000000400 -0.000001733 7 7 0.000000201 0.000000606 0.000004568 8 7 -0.000000029 -0.000000851 0.000005813 9 7 -0.000000429 0.000001896 -0.000000590 10 6 -0.000000223 0.000000221 0.000000280 11 6 -0.000000065 -0.000000309 -0.000001830 12 6 0.000000182 -0.000001276 0.000001468 13 6 -0.000000247 0.000000593 0.000000395 14 6 -0.000000308 0.000001200 -0.000003117 15 6 0.000000098 -0.000001264 -0.000001834 16 6 0.000000284 -0.000000482 -0.000000286 17 6 -0.000000270 0.000002429 0.000000792 18 6 0.000000389 -0.000001568 -0.000001705 19 6 0.000000073 -0.000000190 0.000000068 20 6 -0.000000492 0.000002964 0.000000592 21 6 0.000000725 -0.000002065 0.000004307 22 6 0.000000490 -0.000003286 -0.000002267 23 6 -0.000000244 0.000001584 0.000000606 24 6 0.000000106 -0.000000814 -0.000001638 25 6 0.000000142 0.000000673 0.000005383 26 6 0.000000169 -0.000001768 -0.000002109 27 6 -0.000000171 0.000000830 -0.000000755 28 6 0.000000139 -0.000001161 -0.000001726 29 6 -0.000000427 0.000001633 -0.000000677 30 6 -0.000000220 0.000000574 -0.000001040 31 6 0.000000005 0.000001493 -0.000000942 32 1 0.000000255 -0.000001451 -0.000002205 33 1 0.000000270 -0.000001502 0.000001621 34 1 0.000000534 -0.000002581 0.000001059 35 1 -0.000000464 0.000002192 -0.000002763 36 1 -0.000000373 0.000001773 -0.000003099 37 1 -0.000000217 0.000000688 -0.000004515 38 1 -0.000000173 0.000001778 0.000001952 39 1 -0.000000637 0.000003467 0.000000814 40 1 0.000000208 -0.000001201 -0.000000174 41 1 -0.000000762 0.000004319 0.000000949 42 1 0.000000557 -0.000002880 0.000003770 43 1 0.000000700 -0.000004455 -0.000002399 44 1 -0.000000174 0.000001723 0.000006664 45 1 0.000000520 -0.000003113 -0.000002692 46 1 -0.000000293 0.000001691 -0.000000491 47 1 0.000000313 -0.000001877 -0.000002211 48 1 -0.000000510 0.000002962 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006664 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000096 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 95 DE= 7.73D-12 DEPred=-2.02D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00317 0.00520 0.00530 0.00699 Eigenvalues --- 0.00912 0.00970 0.01297 0.01496 0.01559 Eigenvalues --- 0.01739 0.01879 0.01963 0.02099 0.02107 Eigenvalues --- 0.02148 0.02164 0.02179 0.02197 0.02207 Eigenvalues --- 0.02211 0.02218 0.02229 0.02252 0.02262 Eigenvalues --- 0.02276 0.02287 0.02308 0.02352 0.02498 Eigenvalues --- 0.02517 0.02717 0.03065 0.03535 0.03977 Eigenvalues --- 0.04984 0.05253 0.05396 0.05556 0.05611 Eigenvalues --- 0.05707 0.06082 0.06484 0.06553 0.07294 Eigenvalues --- 0.07813 0.08361 0.08618 0.09316 0.12306 Eigenvalues --- 0.14497 0.15287 0.15592 0.15937 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16015 Eigenvalues --- 0.16038 0.16095 0.16183 0.16504 0.17106 Eigenvalues --- 0.17729 0.19905 0.21242 0.21983 0.22279 Eigenvalues --- 0.22885 0.23033 0.23352 0.23960 0.24193 Eigenvalues --- 0.24298 0.24732 0.24890 0.25031 0.25379 Eigenvalues --- 0.25676 0.25886 0.26446 0.26742 0.27582 Eigenvalues --- 0.28715 0.29379 0.29936 0.30899 0.32118 Eigenvalues --- 0.32728 0.32786 0.33982 0.34520 0.34523 Eigenvalues --- 0.34619 0.34669 0.34913 0.35064 0.35208 Eigenvalues --- 0.35476 0.35490 0.35562 0.35612 0.35657 Eigenvalues --- 0.35740 0.35828 0.36015 0.36070 0.36213 Eigenvalues --- 0.36456 0.40405 0.41899 0.42218 0.42619 Eigenvalues --- 0.43152 0.43659 0.44320 0.46067 0.46514 Eigenvalues --- 0.46813 0.47085 0.47611 0.47798 0.48049 Eigenvalues --- 0.48751 0.49310 0.49769 0.50944 0.52447 Eigenvalues --- 0.52491 0.53545 0.55405 0.56569 0.61552 Eigenvalues --- 0.64643 0.66268 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.51078932D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84168588D-03 Quartic linear search produced a step of -0.55512. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 0.00000 2.18405 A39 2.08221 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0.00000 0.00000 1.92094 A58 2.11081 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 0.00000 -0.00000 0.00000 0.00000 2.06823 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 -0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 -0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 -0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 -0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 -0.00000 0.00000 -0.00000 2.08849 A76 2.09895 0.00000 -0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 -0.00000 0.00000 0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 -0.00000 0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 -0.00000 0.00001 -0.00000 0.00001 -2.84358 D6 -0.75781 0.00000 0.00001 -0.00000 0.00001 -0.75780 D7 1.35526 0.00000 0.00001 -0.00000 0.00001 1.35527 D8 3.03750 -0.00000 -0.00001 0.00000 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 -0.00000 -0.00001 0.00000 -0.00001 -1.02780 D11 1.05868 -0.00000 -0.00001 0.00000 -0.00001 1.05868 D12 3.12169 -0.00000 -0.00001 0.00000 -0.00001 3.12169 D13 1.97369 -0.00000 -0.00002 0.00001 -0.00001 1.97368 D14 -2.22302 -0.00000 -0.00002 0.00001 -0.00001 -2.22304 D15 -0.16001 -0.00000 -0.00002 0.00001 -0.00001 -0.16003 D16 -0.01593 0.00000 -0.00000 0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00001 -0.00000 0.00001 -3.02909 D19 0.11910 0.00000 0.00001 -0.00001 0.00001 0.11911 D20 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 -0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 -0.00000 0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 -0.00000 0.00000 0.01432 D27 -3.13422 0.00000 -0.00000 0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 -0.00001 0.00000 -0.00001 -0.92187 D31 1.24999 -0.00000 -0.00001 -0.00000 -0.00001 1.24999 D32 -2.98756 -0.00000 -0.00001 -0.00000 -0.00001 -2.98757 D33 -2.99270 -0.00000 -0.00001 -0.00000 -0.00001 -2.99270 D34 -0.82084 -0.00000 -0.00001 -0.00000 -0.00001 -0.82085 D35 1.22479 -0.00000 -0.00001 -0.00000 -0.00001 1.22478 D36 1.17418 -0.00000 -0.00001 -0.00000 -0.00001 1.17417 D37 -2.93715 -0.00000 -0.00001 -0.00000 -0.00001 -2.93715 D38 -0.89152 0.00000 -0.00001 -0.00000 -0.00001 -0.89152 D39 1.22985 0.00000 0.00000 -0.00000 -0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96154 -0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 0.00000 0.00000 -0.00000 -0.00000 -2.99850 D43 1.20052 0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 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0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.259660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700266 2.596330 2 9 0 -3.549664 -1.002010 1.765911 3 9 0 -6.991685 -0.957359 -1.399744 4 8 0 -0.814810 0.237195 -1.265028 5 7 0 -2.120120 2.019276 0.700936 6 7 0 1.556026 -1.052316 0.249755 7 7 0 -1.849534 2.725942 -0.421260 8 7 0 -3.659740 3.572194 0.623203 9 7 0 8.633992 0.988739 -1.670978 10 6 0 -1.514325 -0.222072 -0.134156 11 6 0 -0.878577 -1.580383 0.289269 12 6 0 -1.368068 0.817733 1.004627 13 6 0 -2.998790 -0.433052 -0.467717 14 6 0 -0.819053 -2.561665 -0.885892 15 6 0 0.489753 -1.407736 0.898005 16 6 0 -3.943013 -0.807277 0.486952 17 6 0 -3.470913 -0.246520 -1.766914 18 6 0 2.659375 -0.983851 1.074637 19 6 0 -5.286035 -0.989791 0.207510 20 6 0 -4.810005 -0.418957 -2.100425 21 6 0 -3.204877 2.529812 1.300457 22 6 0 2.418030 -1.299647 2.383135 23 6 0 -5.695229 -0.787695 -1.101153 24 6 0 3.954499 -0.573914 0.498161 25 6 0 -2.799921 3.644698 -0.422031 26 6 0 5.152636 -0.726687 1.207167 27 6 0 3.991158 -0.017135 -0.786168 28 6 0 6.358194 -0.324401 0.655393 29 6 0 5.191291 0.386653 -1.349565 30 6 0 6.380419 0.235356 -0.627562 31 6 0 7.626708 0.651715 -1.204692 32 1 0 -1.529839 -1.997152 1.062297 33 1 0 -0.314046 1.082040 1.108808 34 1 0 -1.736545 0.429512 1.952998 35 1 0 -0.160762 -2.178911 -1.666566 36 1 0 -1.815328 -2.714730 -1.307431 37 1 0 -0.436291 -3.526739 -0.545867 38 1 0 -1.013352 1.183861 -1.365577 39 1 0 -2.758261 0.035225 -2.532144 40 1 0 -5.982869 -1.277188 0.984366 41 1 0 -5.163844 -0.271716 -3.113470 42 1 0 -3.614404 2.120741 2.212623 43 1 0 3.102981 -1.306416 3.217976 44 1 0 -2.867344 4.390614 -1.200725 45 1 0 5.153023 -1.174079 2.194808 46 1 0 3.064980 0.097277 -1.336601 47 1 0 7.281094 -0.447495 1.210434 48 1 0 5.211043 0.819393 -2.343317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599496 4.266339 6.292765 0.000000 5 N 5.073816 3.507982 6.083203 2.957137 0.000000 6 N 2.560102 5.326287 8.705930 3.094878 4.811683 7 N 5.960358 4.644544 6.400458 2.824263 1.353484 8 N 7.159497 4.716062 5.975870 4.772972 2.188156 9 N 9.347890 12.814709 15.748735 9.487333 11.060693 10 C 3.850942 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392382 3.829941 12 C 3.663064 2.941153 6.368439 2.407167 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920817 4.113492 6.398377 2.824426 5.019544 15 C 1.744963 4.151477 7.839286 3.014365 4.312155 16 C 5.234456 1.352176 3.588391 3.734436 3.370183 17 C 6.251620 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247428 9.963243 4.362905 5.657031 19 C 6.542924 2.333184 2.343834 4.864742 4.395562 20 C 7.400461 4.108158 2.353839 4.134006 4.585639 21 C 5.943232 3.579007 5.813034 4.189299 1.340436 22 C 1.715500 6.006907 10.147418 5.110992 5.868548 23 C 7.498081 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622527 11.116115 5.149081 6.608082 25 C 7.097756 5.190481 6.301248 4.032665 2.089301 26 C 4.705409 8.724564 12.423113 6.530791 7.790351 27 C 4.969010 8.021663 11.040078 4.836457 6.611064 28 C 6.079410 9.992901 13.521964 7.446838 8.796403 29 C 6.287239 9.382903 12.256990 6.008555 7.767030 30 C 6.759310 10.289137 13.447379 7.223412 8.786719 31 C 8.190313 11.682063 14.707977 8.451905 10.025084 32 H 2.775151 2.359040 6.080672 3.304544 4.075623 33 H 3.333972 3.904392 7.419087 2.568974 2.075253 34 H 3.346756 2.317684 6.385984 3.352949 2.059646 35 H 4.388156 4.965043 6.944415 2.535070 5.202781 36 H 4.787441 3.922596 5.467316 3.117161 5.151432 37 H 3.827434 4.627274 7.092533 3.850672 5.928582 38 H 5.212735 4.584444 6.350311 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328814 3.846621 40 H 6.949307 2.570413 2.608444 5.836263 5.086044 41 H 8.353303 5.191075 2.597685 4.752875 5.390973 42 H 5.823627 3.155205 5.824940 4.845568 2.127998 43 H 2.452357 6.816072 11.106190 6.150540 6.684048 44 H 8.043664 6.192486 6.756523 4.633349 3.130160 45 H 4.439002 8.714948 12.667348 7.041107 8.082560 46 H 4.898495 7.388338 10.112011 3.882972 5.893293 47 H 6.779918 10.859160 14.518444 8.493549 9.732799 48 H 7.108316 9.846484 12.367447 6.149193 8.028272 6 7 8 9 10 6 N 0.000000 7 N 5.130627 0.000000 8 N 6.980671 2.254749 0.000000 9 N 7.612669 10.699719 12.770018 0.000000 10 C 3.203708 2.980870 4.424122 10.335193 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552075 2.430273 3.603374 10.355159 1.549004 13 C 4.652376 3.361874 4.203446 11.780958 1.536038 14 C 3.034605 5.407085 6.926118 10.128267 2.553861 15 C 1.297494 4.929505 6.487951 8.869690 2.547053 16 C 5.509604 4.206084 4.390738 12.886559 2.574251 17 C 5.475982 3.643513 4.508980 12.168147 2.548477 18 C 1.379310 6.027481 7.803368 6.864806 4.411491 19 C 6.842477 5.100153 4.861002 14.184867 3.864185 20 C 6.815485 4.634045 4.966945 13.524315 3.842719 21 C 6.049943 2.199939 1.323682 12.302974 3.533971 22 C 2.314203 6.502469 7.985705 7.765998 4.791799 23 C 7.380764 5.253311 5.111287 14.450156 4.328392 24 C 2.458302 6.739524 8.670783 5.389314 5.516489 25 C 6.441080 1.321873 1.355381 11.804591 4.085039 26 C 3.736078 7.975137 9.822391 4.831795 6.819248 27 C 2.841584 6.463073 8.567721 4.832244 5.547743 28 C 4.873933 8.822164 10.749116 3.509358 7.912674 29 C 4.224170 7.477115 9.611464 3.509702 6.842006 30 C 5.069768 8.601029 10.653811 2.595168 7.923362 31 C 6.470883 9.732181 11.800606 1.160012 9.244892 32 H 3.327988 4.960924 5.978871 10.940284 2.140712 33 H 2.964897 2.720523 4.198851 9.370342 2.164795 34 H 3.992226 3.305066 3.917076 10.999726 2.197761 35 H 2.808712 5.334822 7.110633 9.347820 2.830129 36 H 4.068720 5.512475 6.830419 11.092166 2.771375 37 H 3.274922 6.411615 7.883667 10.194384 3.500355 38 H 3.769812 1.992222 4.082003 9.654149 1.934947 39 H 5.247359 3.538584 4.824835 11.464477 2.713656 40 H 7.577939 5.923285 5.389238 15.027905 4.725701 41 H 7.554949 5.217145 5.567827 13.930176 4.711450 42 H 6.376087 3.227751 2.152911 12.899108 3.925109 43 H 3.356780 7.350602 8.733159 7.730569 5.807934 44 H 7.162093 2.101104 2.150446 12.003110 4.923932 45 H 4.091020 8.431475 10.132218 5.633757 7.126283 46 H 2.472859 5.648025 7.819063 5.649815 4.745302 47 H 5.836533 9.803137 11.670672 3.492225 8.900456 48 H 4.856590 7.561811 9.750331 3.492463 7.155111 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836888 4.492096 17 C 3.567532 3.638135 1.394850 3.628837 4.912951 18 C 3.672840 4.412584 5.890421 4.293323 2.217687 19 C 4.447602 4.387824 2.448954 4.860066 5.831911 20 C 4.745068 4.797674 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456512 6.032862 5.414475 22 C 3.915445 4.551717 6.182256 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193304 6.529555 24 C 4.941178 5.524754 7.021467 5.352901 3.586029 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160103 6.704166 8.326897 6.588559 4.722487 27 C 5.226339 5.711852 7.009548 5.442674 4.126748 28 C 7.354073 7.818028 9.424773 7.674228 5.972527 29 C 6.587739 6.982352 8.278104 6.710574 5.511431 30 C 7.538601 7.939915 9.404354 7.728030 6.302940 31 C 8.919308 9.263620 10.706123 9.042031 7.720026 32 H 1.093349 2.820119 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746594 1.088989 2.863065 4.224716 3.073253 35 H 2.167668 4.191984 3.541139 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726261 38 H 3.224550 2.424405 2.713397 3.781113 3.754930 39 H 3.755499 3.879910 2.130493 3.635177 4.939398 40 H 5.160319 5.068086 3.424301 5.640279 6.474514 41 H 5.626255 5.705570 3.422498 5.392882 7.024644 42 H 4.988222 2.864107 3.753007 6.272138 5.569782 43 H 4.950271 5.422287 7.181832 5.813753 3.495924 44 H 6.467463 4.458350 4.880813 7.254571 7.021085 45 H 6.338483 6.921595 8.607568 6.861618 4.845862 46 H 4.583627 5.064812 6.148620 4.728512 3.726973 47 H 8.289283 8.743635 10.415969 8.629987 6.866002 48 H 7.054991 7.381967 8.513980 7.065246 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145788 6.840049 4.232417 4.778878 22 C 6.655886 7.280909 1.367531 8.011365 8.551165 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900967 7.770102 1.475710 9.254453 9.142931 25 C 4.685401 4.171393 7.312140 5.296750 4.834328 26 C 9.124475 9.134622 2.509990 10.489727 10.501861 27 C 8.074418 7.529740 2.484106 9.380818 8.907817 28 C 10.313894 10.123487 3.780464 11.671821 11.503571 29 C 9.393284 8.695336 3.763727 10.681453 10.061746 30 C 10.435635 9.928699 4.269674 11.760292 11.305885 31 C 11.783411 11.148099 5.704807 13.093043 12.514812 32 H 2.751405 3.851871 4.310040 3.981764 4.822136 33 H 4.138312 4.472210 3.620816 5.461272 5.724143 34 H 2.923600 4.159663 4.700342 4.202383 5.157159 35 H 4.563381 3.834228 4.110417 5.585211 4.990104 36 H 3.374200 3.007348 5.356599 4.161281 3.855840 37 H 4.556236 4.632464 4.321511 5.524826 5.586085 38 H 3.997425 2.871701 4.913506 5.045313 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414559 4.632627 7.091812 4.060817 5.146057 43 H 7.573220 8.317967 2.212405 8.918449 9.575401 44 H 5.569865 4.710401 8.037834 6.064812 5.264538 45 H 9.262245 9.535611 2.740302 10.628135 10.875714 46 H 7.297639 6.559060 2.673466 8.561860 7.928765 47 H 11.253153 11.158434 4.654719 12.618742 12.536238 48 H 9.718705 8.766115 4.630887 10.953014 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793270 8.844622 0.000000 24 C 7.844326 2.537825 9.783699 0.000000 25 C 2.091393 7.716380 5.337614 8.016584 0.000000 26 C 8.970034 3.031378 11.090908 1.400558 9.219895 27 C 7.913524 3.763515 9.722092 1.400302 7.724012 28 C 10.000748 4.411472 12.189549 2.421720 10.039206 29 C 9.061533 4.946477 10.952494 2.422072 8.679554 30 C 10.042892 5.207788 12.128157 2.794147 9.795126 31 C 11.275028 6.618961 13.399875 4.229302 10.875896 32 H 4.832791 4.220995 4.847038 5.694016 5.970494 33 H 3.238777 3.841950 6.110399 4.619042 3.884618 34 H 2.644441 4.520564 5.145932 5.959143 4.136297 35 H 6.343653 4.880918 5.734588 4.919088 6.513712 36 H 6.019730 5.791724 4.337009 6.413592 6.495820 37 H 6.910557 4.656839 5.955429 5.393349 7.551926 38 H 3.704335 5.656416 5.086937 5.589529 3.183995 39 H 4.594700 7.261945 3.369083 7.390192 4.181221 40 H 4.723390 8.516583 2.161418 9.974080 6.027775 41 H 5.582908 9.420940 2.144300 9.812205 5.307567 42 H 1.080323 6.936742 4.875443 8.215159 3.150750 43 H 7.627751 1.079889 9.814909 2.942624 8.520999 44 H 3.135670 8.553263 5.900994 8.606410 1.080418 45 H 9.185486 2.744343 11.344480 2.162237 9.660112 46 H 7.223740 4.025715 8.807944 2.146646 6.915035 47 H 10.900828 5.074522 13.184996 3.404343 11.001720 48 H 9.329005 5.884777 11.093804 3.405026 8.709147 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073707 7.528160 8.391180 33 H 5.758974 4.830517 6.833919 6.069259 6.967619 34 H 7.025231 6.364676 8.232676 7.674873 8.519512 35 H 6.212849 4.763067 7.164320 5.943659 7.049487 36 H 7.669944 6.423707 8.739154 7.662445 8.737019 37 H 6.492266 5.654853 7.606775 6.901467 7.786371 38 H 6.949001 5.179114 7.790948 6.255669 7.490806 39 H 8.783237 6.971788 9.664340 8.044711 9.337181 40 H 11.151330 10.208023 12.382160 11.535921 12.559339 41 H 11.193956 9.449613 12.122889 10.524905 11.819765 42 H 9.272528 8.450315 10.385394 9.655906 10.560199 43 H 2.929253 4.299334 4.257652 5.299996 5.282691 44 H 9.813501 8.163281 10.525545 8.999748 10.154595 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282091 3.310852 0.000000 34 H 9.883870 2.593216 1.778188 0.000000 35 H 8.298823 3.058448 4.284857 4.731617 0.000000 36 H 10.024748 2.492395 4.744210 4.530216 1.775857 37 H 9.105245 2.474202 4.898341 4.856635 1.774408 38 H 8.657927 4.034870 2.573320 3.479222 3.482204 39 H 10.487601 4.308084 4.508497 4.616911 3.521168 40 H 13.918809 4.511529 6.141417 4.677857 6.460455 41 H 12.965121 5.798288 6.571212 6.156881 5.546327 42 H 11.840552 4.756648 3.631759 2.540476 6.742608 43 H 6.622566 5.156267 4.672193 5.294773 5.939024 44 H 11.140221 6.907513 4.774928 5.187968 7.120481 45 H 4.583584 6.827934 6.013178 7.077861 6.645014 46 H 4.597191 5.590502 4.285744 5.829793 3.961732 47 H 2.675920 8.947398 7.748287 9.090564 8.164322 48 H 2.675821 8.060436 6.520181 8.177977 6.189031 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816086 0.000000 39 H 3.154567 4.693020 2.392687 0.000000 40 H 4.968627 6.177914 6.022881 4.948371 0.000000 41 H 4.521354 6.287886 4.732908 2.493788 4.298143 42 H 6.245737 7.042990 4.521806 5.253111 4.320205 43 H 6.830258 5.623414 6.644895 8.319738 9.356417 44 H 7.183595 8.308029 3.707793 4.555655 6.826793 45 H 7.949667 6.654828 7.500693 9.294886 11.201960 46 H 5.632552 5.100750 4.220699 5.945024 9.441378 47 H 9.706951 8.492606 8.837137 10.725136 13.291810 48 H 7.933031 7.349291 6.311253 8.010018 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040851 0.000000 43 H 10.464138 7.607851 0.000000 44 H 5.538034 4.166697 9.360868 0.000000 45 H 11.637431 9.366105 2.295007 10.335460 0.000000 46 H 8.426563 7.829788 4.766127 7.324185 4.295011 47 H 13.175868 11.238865 4.714297 11.498338 2.454710 48 H 10.460494 10.016916 6.315930 8.906149 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551692237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130547323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003533 -0.000002352 2 9 0.000000411 -0.000002285 -0.000000324 3 9 -0.000000309 0.000002064 0.000000524 4 8 -0.000000287 0.000001680 0.000000660 5 7 0.000000283 -0.000000962 0.000003365 6 7 0.000000009 -0.000000450 -0.000001604 7 7 -0.000000075 0.000000587 0.000003967 8 7 0.000000496 -0.000000830 0.000005799 9 7 -0.000000395 0.000001982 -0.000000580 10 6 0.000000036 0.000000188 0.000000152 11 6 0.000000048 -0.000000373 -0.000001800 12 6 0.000000291 -0.000001461 0.000001513 13 6 -0.000000057 0.000000717 0.000000246 14 6 -0.000000282 0.000001181 -0.000003154 15 6 0.000000240 -0.000001238 -0.000001905 16 6 0.000000045 -0.000000595 0.000000072 17 6 -0.000000478 0.000002432 0.000000507 18 6 0.000000209 -0.000001559 -0.000001866 19 6 -0.000000030 -0.000000125 -0.000000003 20 6 -0.000000522 0.000002899 0.000000743 21 6 0.000000204 -0.000001499 0.000004350 22 6 0.000000553 -0.000003312 -0.000002207 23 6 -0.000000275 0.000001634 0.000000379 24 6 0.000000140 -0.000000839 -0.000001593 25 6 -0.000000067 0.000000612 0.000005774 26 6 0.000000292 -0.000001835 -0.000002136 27 6 -0.000000163 0.000000955 -0.000000871 28 6 0.000000127 -0.000001112 -0.000001919 29 6 -0.000000270 0.000001659 -0.000000520 30 6 -0.000000121 0.000000643 -0.000001079 31 6 -0.000000284 0.000001327 -0.000000820 32 1 0.000000203 -0.000001437 -0.000002173 33 1 0.000000332 -0.000001498 0.000001626 34 1 0.000000475 -0.000002612 0.000001145 35 1 -0.000000457 0.000002207 -0.000002758 36 1 -0.000000392 0.000001766 -0.000003105 37 1 -0.000000224 0.000000715 -0.000004519 38 1 -0.000000289 0.000001840 0.000001979 39 1 -0.000000585 0.000003418 0.000000821 40 1 0.000000213 -0.000001159 -0.000000162 41 1 -0.000000726 0.000004285 0.000000998 42 1 0.000000618 -0.000002893 0.000003869 43 1 0.000000749 -0.000004433 -0.000002367 44 1 -0.000000154 0.000001630 0.000006704 45 1 0.000000501 -0.000003197 -0.000002684 46 1 -0.000000324 0.000001710 -0.000000465 47 1 0.000000289 -0.000001913 -0.000002231 48 1 -0.000000535 0.000003021 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001849 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 0.000000086 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 96 DE= -2.59D-11 DEPred=-2.26D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00318 0.00366 0.00554 0.00644 Eigenvalues --- 0.00909 0.00971 0.01331 0.01512 0.01572 Eigenvalues --- 0.01756 0.01880 0.01973 0.02100 0.02114 Eigenvalues --- 0.02148 0.02164 0.02188 0.02198 0.02206 Eigenvalues --- 0.02212 0.02219 0.02232 0.02252 0.02262 Eigenvalues --- 0.02276 0.02286 0.02312 0.02376 0.02497 Eigenvalues --- 0.02521 0.02736 0.03082 0.03532 0.03967 Eigenvalues --- 0.04972 0.05250 0.05331 0.05596 0.05611 Eigenvalues --- 0.05699 0.06087 0.06515 0.06581 0.07251 Eigenvalues --- 0.07854 0.08393 0.08614 0.09337 0.12286 Eigenvalues --- 0.14637 0.15316 0.15577 0.15953 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16014 Eigenvalues --- 0.16042 0.16087 0.16197 0.16529 0.17114 Eigenvalues --- 0.17767 0.19845 0.21256 0.21995 0.22257 Eigenvalues --- 0.22877 0.23070 0.23375 0.23998 0.24210 Eigenvalues --- 0.24231 0.24709 0.24885 0.25019 0.25332 Eigenvalues --- 0.25676 0.25890 0.26355 0.26683 0.27623 Eigenvalues --- 0.28727 0.29297 0.29919 0.31275 0.32180 Eigenvalues --- 0.32781 0.32919 0.34026 0.34520 0.34522 Eigenvalues --- 0.34639 0.34678 0.34901 0.35090 0.35217 Eigenvalues --- 0.35476 0.35490 0.35569 0.35626 0.35665 Eigenvalues --- 0.35751 0.35844 0.36017 0.36070 0.36273 Eigenvalues --- 0.36559 0.40499 0.41859 0.42220 0.42637 Eigenvalues --- 0.43207 0.43668 0.44482 0.46084 0.46552 Eigenvalues --- 0.46811 0.47081 0.47590 0.47805 0.48002 Eigenvalues --- 0.48675 0.49292 0.49947 0.50887 0.52421 Eigenvalues --- 0.52523 0.53547 0.55360 0.56562 0.61602 Eigenvalues --- 0.64527 0.66347 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.20056824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24385 0.75615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 -0.00000 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A36 1.98580 0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06032 -0.00000 -0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 -0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.894114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763649 -1.700259 2.596336 2 9 0 -3.549665 -1.002009 1.765912 3 9 0 -6.991681 -0.957360 -1.399748 4 8 0 -0.814807 0.237198 -1.265022 5 7 0 -2.120123 2.019279 0.700936 6 7 0 1.556027 -1.052313 0.249758 7 7 0 -1.849528 2.725948 -0.421256 8 7 0 -3.659762 3.572177 0.623178 9 7 0 8.633993 0.988734 -1.670983 10 6 0 -1.514323 -0.222069 -0.134151 11 6 0 -0.878576 -1.580378 0.289277 12 6 0 -1.368070 0.817738 1.004631 13 6 0 -2.998788 -0.433050 -0.467715 14 6 0 -0.819054 -2.561664 -0.885880 15 6 0 0.489755 -1.407730 0.898012 16 6 0 -3.943012 -0.807276 0.486953 17 6 0 -3.470909 -0.246518 -1.766912 18 6 0 2.659377 -0.983850 1.074638 19 6 0 -5.286033 -0.989791 0.207508 20 6 0 -4.810001 -0.418956 -2.100425 21 6 0 -3.204896 2.529801 1.300440 22 6 0 2.418035 -1.299642 2.383138 23 6 0 -5.695226 -0.787695 -1.101155 24 6 0 3.954501 -0.573914 0.498160 25 6 0 -2.799928 3.644691 -0.422043 26 6 0 5.152642 -0.726714 1.207154 27 6 0 3.991155 -0.017111 -0.786158 28 6 0 6.358200 -0.324429 0.655379 29 6 0 5.191289 0.386676 -1.349557 30 6 0 6.380420 0.235353 -0.627565 31 6 0 7.626709 0.651712 -1.204697 32 1 0 -1.529838 -1.997145 1.062307 33 1 0 -0.314048 1.082048 1.108812 34 1 0 -1.736547 0.429518 1.953002 35 1 0 -0.160764 -2.178913 -1.666557 36 1 0 -1.815330 -2.714729 -1.307418 37 1 0 -0.436292 -3.526738 -0.545853 38 1 0 -1.013345 1.183864 -1.365570 39 1 0 -2.758256 0.035228 -2.532142 40 1 0 -5.982869 -1.277190 0.984363 41 1 0 -5.163837 -0.271715 -3.113471 42 1 0 -3.614432 2.120726 2.212600 43 1 0 3.102987 -1.306411 3.217977 44 1 0 -2.867348 4.390606 -1.200739 45 1 0 5.153032 -1.174126 2.194786 46 1 0 3.064975 0.097321 -1.336582 47 1 0 7.281103 -0.447544 1.210410 48 1 0 5.211037 0.819436 -2.343300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755897 4.676630 0.000000 4 O 4.599494 4.266338 6.292765 0.000000 5 N 5.073820 3.507983 6.083201 2.957137 0.000000 6 N 2.560102 5.326288 8.705929 3.094875 4.811686 7 N 5.960358 4.644549 6.400464 2.824265 1.353484 8 N 7.159504 4.716051 5.975837 4.772961 2.188156 9 N 9.347889 12.814712 15.748732 9.487330 11.060698 10 C 3.850943 2.891567 5.669553 1.406811 2.467389 11 C 2.834395 3.106393 6.372677 2.392382 3.829940 12 C 3.663067 2.941154 6.368439 2.407167 1.449661 13 C 5.014993 2.369866 4.133616 2.419650 2.855121 14 C 3.920816 4.113486 6.398373 2.824428 5.019543 15 C 1.744963 4.151478 7.839286 3.014363 4.312157 16 C 5.234460 1.352176 3.588390 3.734436 3.370183 17 C 6.251622 3.613560 3.610532 2.746043 3.612304 18 C 2.534284 6.247431 9.963243 4.362903 5.657037 19 C 6.542929 2.333184 2.343834 4.864742 4.395562 20 C 7.400464 4.108158 2.353839 4.134007 4.585636 21 C 5.943240 3.578996 5.813007 4.189290 1.340436 22 C 1.715500 6.006913 10.147420 5.110989 5.868554 23 C 7.498085 3.587400 1.341171 4.989564 4.889581 24 C 3.981524 7.622531 11.116114 5.149079 6.608088 25 C 7.097759 5.190479 6.301236 4.032658 2.089301 26 C 4.705409 8.724571 12.423112 6.530790 7.790369 27 C 4.969009 8.021662 11.040075 4.836451 6.611056 28 C 6.079410 9.992907 13.521963 7.446837 8.796420 29 C 6.287238 9.382903 12.256986 6.008550 7.767024 30 C 6.759309 10.289139 13.447376 7.223409 8.786725 31 C 8.190312 11.682065 14.707974 8.451902 10.025090 32 H 2.775152 2.359037 6.080674 3.304545 4.075621 33 H 3.333975 3.904393 7.419086 2.568972 2.075253 34 H 3.346760 2.317686 6.385985 3.352949 2.059646 35 H 4.388155 4.965037 6.944409 2.535073 5.202781 36 H 4.787440 3.922587 5.467310 3.117165 5.151430 37 H 3.827432 4.627267 7.092528 3.850674 5.928581 38 H 5.212732 4.584445 6.350316 0.972474 2.488639 39 H 6.458871 4.491709 4.493266 2.328815 3.846617 40 H 6.949313 2.570413 2.608444 5.836263 5.086044 41 H 8.353306 5.191075 2.597685 4.752875 5.390969 42 H 5.823639 3.155186 5.824902 4.845558 2.127998 43 H 2.452357 6.816079 11.106194 6.150537 6.684055 44 H 8.043665 6.192485 6.756514 4.633343 3.130160 45 H 4.439003 8.714958 12.667348 7.041108 8.082587 46 H 4.898493 7.388332 10.112006 3.882962 5.893271 47 H 6.779918 10.859169 14.518443 8.493550 9.732822 48 H 7.108314 9.846481 12.367443 6.149185 8.028257 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980674 2.254749 0.000000 9 N 7.612669 10.699718 12.770034 0.000000 10 C 3.203708 2.980872 4.424111 10.335194 0.000000 11 C 2.491527 4.471248 5.864752 10.046489 1.558355 12 C 3.552079 2.430272 3.603373 10.355164 1.549004 13 C 4.652375 3.361879 4.203425 11.780956 1.536038 14 C 3.034605 5.407088 6.926102 10.128268 2.553861 15 C 1.297494 4.929504 6.487950 8.869690 2.547054 16 C 5.509604 4.206090 4.390718 12.886559 2.574251 17 C 5.475980 3.643518 4.508951 12.168143 2.548477 18 C 1.379310 6.027481 7.803379 6.864806 4.411492 19 C 6.842476 5.100160 4.860977 14.184866 3.864185 20 C 6.815483 4.634051 4.966911 13.524311 3.842719 21 C 6.049948 2.199939 1.323682 12.302990 3.533961 22 C 2.314203 6.502469 7.985718 7.765997 4.791800 23 C 7.380763 5.253317 5.111255 14.450153 4.328392 24 C 2.458302 6.739524 8.670796 5.389313 5.516489 25 C 6.441080 1.321873 1.355382 11.804597 4.085033 26 C 3.736076 7.975148 9.822421 4.831795 6.819252 27 C 2.841587 6.463058 8.567716 4.832244 5.547740 28 C 4.873932 8.822174 10.749146 3.509358 7.912677 29 C 4.224172 7.477101 9.611462 3.509702 6.842004 30 C 5.069768 8.601028 10.653826 2.595168 7.923362 31 C 6.470883 9.732180 11.800622 1.160012 9.244893 32 H 3.327988 4.960924 5.978859 10.940284 2.140712 33 H 2.964903 2.720518 4.198855 9.370348 2.164795 34 H 3.992230 3.305066 3.917077 10.999731 2.197762 35 H 2.808712 5.334826 7.110620 9.347821 2.830129 36 H 4.068719 5.512479 6.830397 11.092168 2.771375 37 H 3.274922 6.411618 7.883653 10.194385 3.500355 38 H 3.769808 1.992223 4.081995 9.654144 1.934947 39 H 5.247356 3.538587 4.824807 11.464472 2.713656 40 H 7.577939 5.923291 5.389215 15.027905 4.725701 41 H 7.554947 5.217150 5.567791 13.930170 4.711450 42 H 6.376094 3.227751 2.152911 12.899130 3.925096 43 H 3.356780 7.350602 8.733177 7.730566 5.807935 44 H 7.162092 2.101104 2.150446 12.003113 4.923927 45 H 4.091016 8.431495 10.132259 5.633758 7.126289 46 H 2.472864 5.647995 7.819039 5.649815 4.745295 47 H 5.836531 9.803153 11.670712 3.492225 8.900461 48 H 4.856593 7.561788 9.750316 3.492463 7.155107 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075240 0.000000 15 C 1.507546 2.900964 3.871065 2.495359 0.000000 16 C 3.166628 3.088526 1.393913 3.836882 4.492097 17 C 3.567532 3.638135 1.394850 3.628836 4.912951 18 C 3.672840 4.412590 5.890422 4.293322 2.217687 19 C 4.447601 4.387824 2.448954 4.860060 5.831911 20 C 4.745069 4.797674 2.438531 4.689774 6.168931 21 C 4.829885 2.528358 3.456492 6.032849 5.414476 22 C 3.915445 4.551722 6.182258 4.770527 2.436298 23 C 5.075605 5.073069 2.792453 5.193300 6.529556 24 C 4.941178 5.524760 7.021466 5.352901 3.586029 25 C 5.612390 3.475238 4.082843 6.531298 6.171833 26 C 6.160100 6.704180 8.326899 6.588550 4.722486 27 C 5.226342 5.711847 7.009545 5.442684 4.126749 28 C 7.354071 7.818041 9.424774 7.674222 5.972526 29 C 6.587741 6.982349 8.278101 6.710583 5.511432 30 C 7.538601 7.939920 9.404354 7.728031 6.302940 31 C 8.919309 9.263625 10.706122 9.042032 7.720026 32 H 1.093349 2.820117 2.635370 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184551 2.624792 34 H 2.746594 1.088989 2.863066 4.224715 3.073256 35 H 2.167668 4.191986 3.541136 1.090550 2.755886 36 H 2.171105 4.245461 2.704022 1.092561 3.447548 37 H 2.163648 4.706026 4.017884 1.092471 2.726261 38 H 3.224549 2.424403 2.713400 3.781116 3.754927 39 H 3.755500 3.879910 2.130493 3.635180 4.939398 40 H 5.160317 5.068087 3.424301 5.640272 6.474516 41 H 5.626256 5.705569 3.422498 5.392881 7.024644 42 H 4.988211 2.864107 3.752982 6.272121 5.569784 43 H 4.950271 5.422293 7.181834 5.813752 3.495924 44 H 6.467459 4.458349 4.880806 7.254565 7.021083 45 H 6.338478 6.921615 8.607571 6.861602 4.845859 46 H 4.583632 5.064797 6.148613 4.728532 3.726976 47 H 8.289280 8.743653 10.415972 8.629976 6.866001 48 H 7.054996 7.381957 8.513976 7.065261 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630845 6.796946 0.000000 19 C 1.383873 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513213 4.145764 6.840061 4.232394 4.778850 22 C 6.655890 7.280910 1.367531 8.011369 8.551166 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770100 1.475710 9.254453 9.142929 25 C 4.685395 4.171379 7.312145 5.296742 4.834313 26 C 9.124479 9.134621 2.509990 10.489730 10.501859 27 C 8.074416 7.529735 2.484105 9.380816 8.907813 28 C 10.313898 10.123485 3.780463 11.671823 11.503569 29 C 9.393282 8.695331 3.763727 10.681450 10.061741 30 C 10.435635 9.928696 4.269673 11.760292 11.305881 31 C 11.783411 11.148096 5.704806 13.093043 12.514808 32 H 2.751405 3.851874 4.310040 3.981764 4.822139 33 H 4.138313 4.472209 3.620823 5.461273 5.724142 34 H 2.923603 4.159664 4.700349 4.202385 5.157160 35 H 4.563375 3.834225 4.110416 5.585205 4.990100 36 H 3.374193 3.007348 5.356598 4.161273 3.855838 37 H 4.556231 4.632464 4.321509 5.524820 5.586084 38 H 3.997428 2.871705 4.913501 5.045316 4.186124 39 H 3.350879 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647694 1.082442 3.410000 41 H 3.839308 2.163299 8.902251 3.399921 1.083117 42 H 3.414531 4.632597 7.091828 4.060783 5.146023 43 H 7.573225 8.317968 2.212405 8.918454 9.575403 44 H 5.569860 4.710389 8.037836 6.064806 5.264525 45 H 9.262251 9.535610 2.740301 10.628139 10.875713 46 H 7.297634 6.559054 2.673466 8.561855 7.928760 47 H 11.253158 11.158433 4.654719 12.618746 12.536237 48 H 9.718701 8.766109 4.630886 10.953009 10.100188 21 22 23 24 25 21 C 0.000000 22 C 6.888703 0.000000 23 C 4.793244 8.844625 0.000000 24 C 7.844340 2.537824 9.783698 0.000000 25 C 2.091393 7.716386 5.337602 8.016590 0.000000 26 C 8.970063 3.031379 11.090908 1.400558 9.219915 27 C 7.913521 3.763513 9.722089 1.400302 7.724001 28 C 10.000777 4.411473 12.189549 2.421720 10.039226 29 C 9.061533 4.946475 10.952490 2.422072 8.679544 30 C 10.042907 5.207786 12.128155 2.794146 9.795132 31 C 11.275044 6.618960 13.399872 4.229302 10.875902 32 H 4.832781 4.220996 4.847040 5.694016 5.970489 33 H 3.238783 3.841957 6.110398 4.619050 3.884618 34 H 2.644443 4.520571 5.145933 5.959150 4.136297 35 H 6.343643 4.880916 5.734583 4.919088 6.513706 36 H 6.019711 5.791723 4.337003 6.413592 6.495810 37 H 6.910545 4.656837 5.955426 5.393348 7.551920 38 H 3.704329 5.656411 5.086941 5.589523 3.183990 39 H 4.594678 7.261944 3.369083 7.390189 4.181205 40 H 4.723369 8.516588 2.161418 9.974082 6.027769 41 H 5.582880 9.420941 2.144300 9.812202 5.307550 42 H 1.080323 6.936762 4.875407 8.215177 3.150750 43 H 7.627769 1.079889 9.814913 2.942623 8.521007 44 H 3.135670 8.553267 5.900985 8.606413 1.080418 45 H 9.185526 2.744347 11.344481 2.162237 9.660143 46 H 7.223720 4.025711 8.807939 2.146646 6.915006 47 H 10.900865 5.074524 13.184997 3.404343 11.001748 48 H 9.328994 5.884774 11.093799 3.405026 8.709125 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149693 8.073705 7.528163 8.391180 33 H 5.758992 4.830511 6.833936 6.069255 6.967625 34 H 7.025246 6.364672 8.232690 7.674870 8.519517 35 H 6.212840 4.763079 7.164313 5.943669 7.049487 36 H 7.669936 6.423716 8.739148 7.662454 8.737020 37 H 6.492254 5.654867 7.606765 6.901479 7.786371 38 H 6.949001 5.179101 7.790947 6.255657 7.490800 39 H 8.783234 6.971782 9.664337 8.044705 9.337176 40 H 11.151335 10.208022 12.382163 11.535919 12.559340 41 H 11.193952 9.449608 12.122885 10.524899 11.819760 42 H 9.272563 8.450317 10.385428 9.655910 10.560219 43 H 2.929256 4.299329 4.257653 5.299991 5.282688 44 H 9.813519 8.163267 10.525563 8.999735 10.154599 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282098 3.310851 0.000000 34 H 9.883875 2.593214 1.778188 0.000000 35 H 8.298825 3.058448 4.284861 4.731618 0.000000 36 H 10.024749 2.492395 4.744211 4.530214 1.775857 37 H 9.105247 2.474202 4.898343 4.856634 1.774408 38 H 8.657922 4.034869 2.573315 3.479221 3.482206 39 H 10.487596 4.308087 4.508495 4.616911 3.521168 40 H 13.918810 4.511529 6.141418 4.677859 6.460448 41 H 12.965116 5.798291 6.571210 6.156882 5.546324 42 H 11.840573 4.756634 3.631767 2.540478 6.742594 43 H 6.622563 5.156267 4.672198 5.294780 5.939023 44 H 11.140224 6.907509 4.774927 5.187968 7.120476 45 H 4.583584 6.827929 6.013204 7.077883 6.644997 46 H 4.597191 5.590506 4.285725 5.829779 3.961756 47 H 2.675920 8.947395 7.748309 9.090582 8.164310 48 H 2.675821 8.060440 6.520170 8.177969 6.189049 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980653 4.816088 0.000000 39 H 3.154572 4.693022 2.392691 0.000000 40 H 4.968618 6.177907 6.022884 4.948371 0.000000 41 H 4.521354 6.287886 4.732912 2.493788 4.298143 42 H 6.245712 7.042974 4.521798 5.253086 4.320172 43 H 6.830257 5.623412 6.644890 8.319737 9.356424 44 H 7.183587 8.308023 3.707788 4.555640 6.826789 45 H 7.949652 6.654805 7.500697 9.294883 11.201966 46 H 5.632571 5.100777 4.220677 5.945018 9.441374 47 H 9.706940 8.492590 8.837139 10.725133 13.291815 48 H 7.933046 7.349311 6.311236 8.010011 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040816 0.000000 43 H 10.464139 7.607875 0.000000 44 H 5.538019 4.166698 9.360873 0.000000 45 H 11.637428 9.366151 2.295017 10.335489 0.000000 46 H 8.426558 7.829772 4.766121 7.324153 4.295011 47 H 13.175864 11.238909 4.714300 11.498365 2.454710 48 H 10.460488 10.016910 6.315924 8.906123 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833845 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556478231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135332729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1332 231. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000486 -0.000003532 -0.000002355 2 9 0.000000399 -0.000002309 -0.000000256 3 9 -0.000000326 0.000002068 0.000000506 4 8 -0.000000298 0.000001609 0.000000672 5 7 0.000000096 -0.000000879 0.000003230 6 7 -0.000000106 -0.000000481 -0.000001488 7 7 -0.000000276 0.000000369 0.000004007 8 7 0.000000515 -0.000000660 0.000005829 9 7 -0.000000560 0.000001897 -0.000000503 10 6 0.000000078 0.000000092 0.000000194 11 6 0.000000029 -0.000000326 -0.000001828 12 6 0.000000377 -0.000001385 0.000001510 13 6 -0.000000088 0.000000733 0.000000207 14 6 -0.000000249 0.000001158 -0.000003153 15 6 0.000000386 -0.000001227 -0.000002037 16 6 0.000000191 -0.000000562 0.000000026 17 6 -0.000000511 0.000002492 0.000000537 18 6 0.000000184 -0.000001473 -0.000001904 19 6 -0.000000166 -0.000000152 -0.000000079 20 6 -0.000000459 0.000002911 0.000000742 21 6 0.000000441 -0.000001609 0.000004305 22 6 0.000000587 -0.000003370 -0.000002189 23 6 -0.000000238 0.000001600 0.000000433 24 6 0.000000152 -0.000000840 -0.000001589 25 6 0.000000020 0.000000672 0.000005838 26 6 0.000000265 -0.000001747 -0.000002156 27 6 -0.000000207 0.000000890 -0.000000849 28 6 0.000000032 -0.000001092 -0.000001745 29 6 -0.000000340 0.000001547 -0.000000589 30 6 -0.000000272 0.000000582 -0.000001004 31 6 0.000000189 0.000001510 -0.000001059 32 1 0.000000182 -0.000001441 -0.000002163 33 1 0.000000333 -0.000001520 0.000001680 34 1 0.000000440 -0.000002633 0.000001140 35 1 -0.000000452 0.000002221 -0.000002755 36 1 -0.000000390 0.000001759 -0.000003101 37 1 -0.000000208 0.000000716 -0.000004537 38 1 -0.000000324 0.000001878 0.000001946 39 1 -0.000000582 0.000003439 0.000000826 40 1 0.000000232 -0.000001178 -0.000000157 41 1 -0.000000729 0.000004293 0.000001021 42 1 0.000000570 -0.000002875 0.000003858 43 1 0.000000769 -0.000004431 -0.000002357 44 1 -0.000000159 0.000001654 0.000006733 45 1 0.000000485 -0.000003106 -0.000002627 46 1 -0.000000313 0.000001615 -0.000000499 47 1 0.000000313 -0.000001816 -0.000002206 48 1 -0.000000496 0.000002939 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000120 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 97 DE= 3.18D-12 DEPred=-5.89D-12 R=-5.40D-01 Trust test=-5.40D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00207 0.00319 0.00436 0.00537 0.00642 Eigenvalues --- 0.00899 0.00970 0.01278 0.01498 0.01605 Eigenvalues --- 0.01721 0.01875 0.01962 0.02079 0.02104 Eigenvalues --- 0.02145 0.02165 0.02177 0.02198 0.02206 Eigenvalues --- 0.02210 0.02212 0.02227 0.02252 0.02262 Eigenvalues --- 0.02276 0.02286 0.02316 0.02361 0.02497 Eigenvalues --- 0.02519 0.02702 0.02963 0.03524 0.03965 Eigenvalues --- 0.04989 0.05207 0.05282 0.05584 0.05611 Eigenvalues --- 0.05695 0.06091 0.06459 0.06537 0.07076 Eigenvalues --- 0.07923 0.08296 0.08587 0.09338 0.12285 Eigenvalues --- 0.14564 0.15216 0.15586 0.15942 0.15977 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16048 0.16084 0.16204 0.16509 0.17107 Eigenvalues --- 0.17717 0.19444 0.21064 0.21997 0.22249 Eigenvalues --- 0.22895 0.23096 0.23403 0.23840 0.24181 Eigenvalues --- 0.24235 0.24730 0.24884 0.24957 0.25130 Eigenvalues --- 0.25664 0.25885 0.26343 0.26726 0.27518 Eigenvalues --- 0.28548 0.29258 0.29942 0.31275 0.32125 Eigenvalues --- 0.32729 0.33107 0.33876 0.34518 0.34525 Eigenvalues --- 0.34627 0.34677 0.34865 0.34994 0.35204 Eigenvalues --- 0.35486 0.35490 0.35574 0.35643 0.35664 Eigenvalues --- 0.35752 0.35846 0.36009 0.36067 0.36308 Eigenvalues --- 0.36457 0.40327 0.41848 0.42148 0.42622 Eigenvalues --- 0.43171 0.43645 0.44353 0.46090 0.46574 Eigenvalues --- 0.46783 0.46886 0.47549 0.47818 0.47915 Eigenvalues --- 0.48511 0.49156 0.49857 0.50788 0.52451 Eigenvalues --- 0.52504 0.53543 0.55310 0.56605 0.61525 Eigenvalues --- 0.64473 0.66161 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.72190615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93922 0.06078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.997762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763634 -1.700292 2.596318 2 9 0 -3.549660 -1.001980 1.765917 3 9 0 -6.991698 -0.957348 -1.399718 4 8 0 -0.814815 0.237171 -1.265054 5 7 0 -2.120095 2.019270 0.700919 6 7 0 1.556019 -1.052331 0.249746 7 7 0 -1.849533 2.725922 -0.421291 8 7 0 -3.659674 3.572231 0.623237 9 7 0 8.633976 0.988798 -1.670943 10 6 0 -1.514324 -0.222086 -0.134174 11 6 0 -0.878583 -1.580400 0.289254 12 6 0 -1.368049 0.817722 1.004604 13 6 0 -2.998794 -0.433058 -0.467722 14 6 0 -0.819062 -2.561686 -0.885904 15 6 0 0.489746 -1.407757 0.897993 16 6 0 -3.943015 -0.807262 0.486958 17 6 0 -3.470923 -0.246543 -1.766919 18 6 0 2.659365 -0.983864 1.074632 19 6 0 -5.286039 -0.989769 0.207526 20 6 0 -4.810018 -0.418975 -2.100420 21 6 0 -3.204814 2.529840 1.300480 22 6 0 2.418019 -1.299664 2.383129 23 6 0 -5.695240 -0.787690 -1.101138 24 6 0 3.954489 -0.573914 0.498162 25 6 0 -2.799895 3.644704 -0.422032 26 6 0 5.152624 -0.726682 1.207174 27 6 0 3.991148 -0.017128 -0.786163 28 6 0 6.358181 -0.324381 0.655408 29 6 0 5.191281 0.386673 -1.349553 30 6 0 6.380406 0.235384 -0.627543 31 6 0 7.626694 0.651759 -1.204663 32 1 0 -1.529849 -1.997163 1.062283 33 1 0 -0.314023 1.082020 1.108773 34 1 0 -1.736518 0.429506 1.952979 35 1 0 -0.160762 -2.178941 -1.666575 36 1 0 -1.815337 -2.714741 -1.307449 37 1 0 -0.436313 -3.526763 -0.545873 38 1 0 -1.013366 1.183834 -1.365613 39 1 0 -2.758272 0.035185 -2.532158 40 1 0 -5.982872 -1.277149 0.984390 41 1 0 -5.163861 -0.271748 -3.113466 42 1 0 -3.614317 2.120785 2.212663 43 1 0 3.102968 -1.306432 3.217970 44 1 0 -2.867327 4.390616 -1.200729 45 1 0 5.153009 -1.174081 2.194811 46 1 0 3.064973 0.097278 -1.336600 47 1 0 7.281079 -0.447470 1.210453 48 1 0 5.211035 0.819418 -2.343302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755881 4.676630 0.000000 4 O 4.599506 4.266340 6.292765 0.000000 5 N 5.073813 3.507967 6.083210 2.957141 0.000000 6 N 2.560102 5.326281 8.705930 3.094881 4.811663 7 N 5.960367 4.644520 6.400443 2.824262 1.353483 8 N 7.159483 4.716061 5.975937 4.772996 2.188155 9 N 9.347888 12.814687 15.748738 9.487326 11.060635 10 C 3.850944 2.891569 5.669554 1.406811 2.467391 11 C 2.834395 3.106405 6.372676 2.392384 3.829941 12 C 3.663062 2.941146 6.368443 2.407167 1.449661 13 C 5.014986 2.369867 4.133616 2.419651 2.855127 14 C 3.920815 4.113514 6.398386 2.824424 5.019547 15 C 1.744963 4.151475 7.839282 3.014372 4.312148 16 C 5.234448 1.352176 3.588390 3.734436 3.370178 17 C 6.251616 3.613560 3.610532 2.746044 3.612322 18 C 2.534284 6.247415 9.963239 4.362910 5.657006 19 C 6.542913 2.333184 2.343834 4.864742 4.395560 20 C 7.400454 4.108158 2.353839 4.134007 4.585654 21 C 5.943214 3.579009 5.813093 4.189319 1.340436 22 C 1.715500 6.006892 10.147408 5.110999 5.868529 23 C 7.498071 3.587400 1.341171 4.989564 4.889590 24 C 3.981525 7.622512 11.116114 5.149083 6.608047 25 C 7.097757 5.190466 6.301267 4.032680 2.089301 26 C 4.705408 8.724547 12.423110 6.530792 7.790314 27 C 4.969011 8.021648 11.040081 4.836454 6.611023 28 C 6.079409 9.992881 13.521962 7.446837 8.796359 29 C 6.287239 9.382887 12.256994 6.008551 7.766983 30 C 6.759308 10.289117 13.447380 7.223409 8.786671 31 C 8.190311 11.682042 14.707980 8.451900 10.025030 32 H 2.775151 2.359052 6.080663 3.304544 4.075623 33 H 3.333976 3.904387 7.419090 2.568972 2.075254 34 H 3.346743 2.317677 6.385989 3.352949 2.059645 35 H 4.388150 4.965064 6.944436 2.535073 5.202786 36 H 4.787441 3.922628 5.467327 3.117150 5.151435 37 H 3.827431 4.627292 7.092533 3.850673 5.928583 38 H 5.212754 4.584436 6.350297 0.972474 2.488646 39 H 6.458867 4.491710 4.493266 2.328814 3.846641 40 H 6.949296 2.570413 2.608443 5.836264 5.086038 41 H 8.353296 5.191075 2.597685 4.752875 5.390993 42 H 5.823597 3.155222 5.825025 4.845589 2.127998 43 H 2.452358 6.816055 11.106178 6.150548 6.684028 44 H 8.043669 6.192468 6.756535 4.633363 3.130160 45 H 4.439000 8.714931 12.667341 7.041110 8.082528 46 H 4.898495 7.388325 10.112015 3.882968 5.893256 47 H 6.779917 10.859140 14.518441 8.493549 9.732754 48 H 7.108316 9.846469 12.367455 6.149187 8.028225 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980653 2.254748 0.000000 9 N 7.612669 10.699682 12.769934 0.000000 10 C 3.203702 2.980865 4.424143 10.335178 0.000000 11 C 2.491527 4.471244 5.864777 10.046489 1.558356 12 C 3.552053 2.430274 3.603374 10.355111 1.549004 13 C 4.652374 3.361862 4.203486 11.780949 1.536039 14 C 3.034611 5.407082 6.926147 10.128285 2.553862 15 C 1.297494 4.929507 6.487947 8.869690 2.547053 16 C 5.509601 4.206064 4.390764 12.886546 2.574252 17 C 5.475982 3.643511 4.509047 12.168150 2.548477 18 C 1.379310 6.027475 7.803333 6.864805 4.411485 19 C 6.842474 5.100132 4.861041 14.184858 3.864185 20 C 6.815486 4.634040 4.967023 13.524321 3.842719 21 C 6.049919 2.199939 1.323682 12.302891 3.533991 22 C 2.314204 6.502470 7.985670 7.765995 4.791796 23 C 7.380764 5.253297 5.111351 14.450156 4.328393 24 C 2.458303 6.739509 8.670735 5.389312 5.516480 25 C 6.441072 1.321873 1.355381 11.804534 4.085048 26 C 3.736078 7.975122 9.822333 4.831795 6.819239 27 C 2.841586 6.463050 8.567671 4.832243 5.547731 28 C 4.873934 8.822142 10.749048 3.509358 7.912663 29 C 4.224171 7.477086 9.611404 3.509700 6.841993 30 C 5.069769 8.601001 10.653742 2.595168 7.923349 31 C 6.470883 9.732148 11.800529 1.160012 9.244878 32 H 3.327988 4.960919 5.978884 10.940285 2.140711 33 H 2.964868 2.720533 4.198842 9.370283 2.164794 34 H 3.992198 3.305066 3.917073 10.999672 2.197761 35 H 2.808714 5.334824 7.110667 9.347835 2.830134 36 H 4.068723 5.512464 6.830457 11.092181 2.771373 37 H 3.274937 6.411613 7.883692 10.194421 3.500356 38 H 3.769822 1.992223 4.082023 9.654143 1.934945 39 H 5.247360 3.538591 4.824907 11.464484 2.713654 40 H 7.577937 5.923260 5.389264 15.027893 4.725703 41 H 7.554952 5.217145 5.567917 13.930189 4.711450 42 H 6.376055 3.227750 2.152912 12.899011 3.925132 43 H 3.356780 7.350603 8.733116 7.730563 5.807931 44 H 7.162091 2.101103 2.150446 12.003060 4.923940 45 H 4.091020 8.431465 10.132162 5.633758 7.126275 46 H 2.472860 5.648001 7.819024 5.649814 4.745290 47 H 5.836534 9.803115 11.670599 3.492225 8.900446 48 H 4.856592 7.561778 9.750272 3.492461 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075250 0.000000 15 C 1.507546 2.900952 3.871063 2.495359 0.000000 16 C 3.166634 3.088523 1.393913 3.836904 4.492094 17 C 3.567527 3.638142 1.394850 3.628835 4.912950 18 C 3.672840 4.412559 5.890417 4.293329 2.217687 19 C 4.447605 4.387824 2.448954 4.860082 5.831908 20 C 4.745064 4.797681 2.438531 4.689775 6.168928 21 C 4.829907 2.528359 3.456552 6.032887 5.414466 22 C 3.915445 4.551699 6.182250 4.770531 2.436298 23 C 5.075604 5.073074 2.792454 5.193312 6.529552 24 C 4.941178 5.524721 7.021461 5.352912 3.586029 25 C 5.612403 3.475241 4.082865 6.531321 6.171836 26 C 6.160103 6.704132 8.326891 6.588569 4.722487 27 C 5.226340 5.711814 7.009544 5.442688 4.126748 28 C 7.354074 7.817990 9.424766 7.674242 5.972527 29 C 6.587740 6.982311 8.278099 6.710590 5.511431 30 C 7.538602 7.939873 9.404348 7.728046 6.302940 31 C 8.919309 9.263574 10.706116 9.042048 7.720026 32 H 1.093349 2.820121 2.635363 2.149264 2.110250 33 H 2.842327 1.091639 3.462484 4.184543 2.624779 34 H 2.746590 1.088989 2.863067 4.224714 3.073237 35 H 2.167667 4.191983 3.541155 1.090550 2.755883 36 H 2.171105 4.245462 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092470 2.726265 38 H 3.224553 2.424410 2.713388 3.781110 3.754944 39 H 3.755490 3.879918 2.130492 3.635166 4.939397 40 H 5.160324 5.068085 3.424301 5.640298 6.474512 41 H 5.626249 5.705579 3.422498 5.392877 7.024641 42 H 4.988238 2.864106 3.753059 6.272169 5.569766 43 H 4.950272 5.422270 7.181825 5.813756 3.495925 44 H 6.467471 4.458352 4.880822 7.254586 7.021090 45 H 6.338482 6.921566 8.607561 6.861625 4.845861 46 H 4.583627 5.064776 6.148616 4.728524 3.726973 47 H 8.289284 8.743598 10.415962 8.630001 6.866003 48 H 7.054993 7.381925 8.513976 7.065263 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796947 0.000000 19 C 1.383873 2.783067 7.992581 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513262 4.145848 6.840009 4.232457 4.778945 22 C 6.655875 7.280907 1.367531 8.011354 8.551160 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900958 7.770104 1.475711 9.254445 9.142933 25 C 4.685401 4.171427 7.312124 5.296753 4.834363 26 C 9.124464 9.134622 2.509990 10.489718 10.501862 27 C 8.074410 7.529743 2.484106 9.380813 8.907822 28 C 10.313883 10.123488 3.780463 11.671812 11.503574 29 C 9.393275 8.695340 3.763727 10.681448 10.061752 30 C 10.435624 9.928702 4.269673 11.760284 11.305890 31 C 11.783399 11.148103 5.704806 13.093035 12.514818 32 H 2.751405 3.851859 4.310040 3.981760 4.822123 33 H 4.138311 4.472215 3.620785 5.461272 5.724149 34 H 2.923600 4.159669 4.700309 4.202385 5.157167 35 H 4.563402 3.834239 4.110418 5.585234 4.990119 36 H 3.374224 3.007338 5.356603 4.161304 3.855835 37 H 4.556247 4.632457 4.321527 5.524834 5.586078 38 H 3.997414 2.871691 4.913518 5.045299 4.186108 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865454 8.647683 1.082442 3.410000 41 H 3.839309 2.163299 8.902254 3.399921 1.083117 42 H 3.414610 4.632697 7.091759 4.060884 5.146141 43 H 7.573207 8.317964 2.212405 8.918435 9.575396 44 H 5.569859 4.710430 8.037825 6.064808 5.264567 45 H 9.262234 9.535609 2.740301 10.628123 10.875712 46 H 7.297633 6.559064 2.673466 8.561857 7.928772 47 H 11.253141 11.158435 4.654719 12.618732 12.536241 48 H 9.718697 8.766121 4.630887 10.953010 10.100204 21 22 23 24 25 21 C 0.000000 22 C 6.888649 0.000000 23 C 4.793329 8.844614 0.000000 24 C 7.844273 2.537824 9.783697 0.000000 25 C 2.091393 7.716367 5.337633 8.016557 0.000000 26 C 8.969973 3.031376 11.090905 1.400558 9.219863 27 C 7.913470 3.763515 9.722093 1.400302 7.723980 28 C 10.000678 4.411470 12.189547 2.421720 10.039166 29 C 9.061471 4.946476 10.952496 2.422072 8.679513 30 C 10.042821 5.207785 12.128157 2.794146 9.795081 31 C 11.274950 6.618958 13.399875 4.229301 10.875844 32 H 4.832805 4.220995 4.847029 5.694017 5.970499 33 H 3.238766 3.841934 6.110402 4.619000 3.884619 34 H 2.644438 4.520535 5.145938 5.959103 4.136296 35 H 6.343680 4.880915 5.734609 4.919094 6.513735 36 H 6.019765 5.791728 4.337019 6.413600 6.495834 37 H 6.910576 4.656848 5.955430 5.393373 7.551940 38 H 3.704353 5.656433 5.086924 5.589537 3.184009 39 H 4.594759 7.261946 3.369083 7.390197 4.181266 40 H 4.723419 8.516569 2.161418 9.974072 6.027769 41 H 5.582981 9.420938 2.144300 9.812210 5.307612 42 H 1.080323 6.936686 4.875526 8.215092 3.150750 43 H 7.627704 1.079889 9.814899 2.942622 8.520983 44 H 3.135670 8.553257 5.901006 8.606391 1.080418 45 H 9.185427 2.744341 11.344474 2.162237 9.660085 46 H 7.223695 4.025714 8.807947 2.146646 6.915008 47 H 10.900754 5.074520 13.184993 3.404342 11.001678 48 H 9.328944 5.884776 11.093809 3.405026 8.709105 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803717 6.149691 8.073708 7.528161 8.391181 33 H 5.758934 4.830467 6.833872 6.069205 6.967566 34 H 7.025189 6.364633 8.232630 7.674826 8.519463 35 H 6.212854 4.763079 7.164329 5.943673 7.049499 36 H 7.669953 6.423716 8.739166 7.662456 8.737031 37 H 6.492291 5.654882 7.606804 6.901500 7.786403 38 H 6.949010 5.179116 7.790953 6.255667 7.490806 39 H 8.783241 6.971794 9.664346 8.044719 9.337188 40 H 11.151319 10.208016 12.382148 11.535913 12.559329 41 H 11.193960 9.449623 12.122897 10.524917 11.819776 42 H 9.272450 8.450251 10.385307 9.655832 10.560114 43 H 2.929249 4.299332 4.257647 5.299993 5.282686 44 H 9.813478 8.163257 10.525514 8.999715 10.154559 45 H 1.084248 3.402157 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282035 3.310855 0.000000 34 H 9.883818 2.593217 1.778188 0.000000 35 H 8.298837 3.058448 4.284846 4.731614 0.000000 36 H 10.024761 2.492399 4.744204 4.530220 1.775857 37 H 9.105281 2.474200 4.898336 4.856631 1.774408 38 H 8.657924 4.034869 2.573331 3.479226 3.482206 39 H 10.487609 4.308069 4.508502 4.616917 3.521171 40 H 13.918798 4.511530 6.141417 4.677858 6.460480 41 H 12.965134 5.798273 6.571219 6.156890 5.546339 42 H 11.840460 4.756666 3.631741 2.540470 6.742638 43 H 6.622560 5.156267 4.672178 5.294744 5.939022 44 H 11.140177 6.907517 4.774931 5.187967 7.120504 45 H 4.583583 6.827934 6.013145 7.077822 6.645014 46 H 4.597191 5.590501 4.285695 5.829753 3.961744 47 H 2.675919 8.947400 7.748242 9.090517 8.164330 48 H 2.675821 8.060437 6.520126 8.177931 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980631 4.816086 0.000000 39 H 3.154542 4.693005 2.392680 0.000000 40 H 4.968657 6.177928 6.022868 4.948371 0.000000 41 H 4.521341 6.287875 4.732897 2.493789 4.298142 42 H 6.245785 7.043013 4.521823 5.253177 4.320262 43 H 6.830262 5.623424 6.644913 8.319738 9.356400 44 H 7.183605 8.308042 3.707804 4.555697 6.826780 45 H 7.949674 6.654847 7.500705 9.294888 11.201946 46 H 5.632559 5.100777 4.220698 5.945031 9.441374 47 H 9.706963 8.492636 8.837143 10.725142 13.291797 48 H 7.933043 7.349325 6.311247 8.010028 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040939 0.000000 43 H 10.464135 7.607784 0.000000 44 H 5.538075 4.166698 9.360859 0.000000 45 H 11.637432 9.366028 2.295004 10.335441 0.000000 46 H 8.426573 7.829736 4.766126 7.324165 4.295011 47 H 13.175875 11.238773 4.714293 11.498305 2.454711 48 H 10.460510 10.016846 6.315927 8.906114 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833827 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551157514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130013420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2791 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2415 768. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003465 -0.000002423 2 9 0.000000408 -0.000002297 -0.000000393 3 9 -0.000000646 0.000002006 0.000000416 4 8 -0.000000473 0.000001682 0.000000641 5 7 0.000000006 -0.000000675 0.000003639 6 7 0.000000037 -0.000000397 -0.000001557 7 7 0.000000255 0.000000723 0.000004093 8 7 0.000000130 -0.000000935 0.000005700 9 7 -0.000000570 0.000001812 -0.000000415 10 6 -0.000000233 -0.000000042 0.000000421 11 6 0.000000045 -0.000000198 -0.000001947 12 6 0.000000256 -0.000001591 0.000001197 13 6 -0.000000021 0.000000734 0.000000252 14 6 -0.000000297 0.000001386 -0.000003025 15 6 0.000000316 -0.000001259 -0.000001814 16 6 0.000000395 -0.000000521 0.000000059 17 6 -0.000000275 0.000002475 0.000000682 18 6 0.000000417 -0.000001406 -0.000001831 19 6 -0.000000386 -0.000000175 -0.000000284 20 6 -0.000000658 0.000002903 0.000000673 21 6 0.000000461 -0.000001728 0.000004134 22 6 0.000000470 -0.000003462 -0.000002311 23 6 0.000000223 0.000001654 0.000000738 24 6 0.000000001 -0.000000906 -0.000001774 25 6 0.000000084 0.000000435 0.000005783 26 6 0.000000123 -0.000001658 -0.000002239 27 6 -0.000000204 0.000000651 -0.000000495 28 6 -0.000000014 -0.000001173 -0.000002006 29 6 -0.000000204 0.000001663 -0.000000557 30 6 -0.000000187 0.000000513 -0.000000818 31 6 0.000000187 0.000001669 -0.000001290 32 1 0.000000147 -0.000001566 -0.000002112 33 1 0.000000327 -0.000001422 0.000001577 34 1 0.000000458 -0.000002572 0.000001175 35 1 -0.000000478 0.000002176 -0.000002781 36 1 -0.000000442 0.000001760 -0.000003128 37 1 -0.000000169 0.000000683 -0.000004555 38 1 -0.000000081 0.000001862 0.000002032 39 1 -0.000000626 0.000003422 0.000000773 40 1 0.000000293 -0.000001174 -0.000000141 41 1 -0.000000690 0.000004312 0.000001030 42 1 0.000000570 -0.000002830 0.000003846 43 1 0.000000644 -0.000004466 -0.000002337 44 1 -0.000000219 0.000001675 0.000006715 45 1 0.000000565 -0.000003121 -0.000002647 46 1 -0.000000346 0.000001740 -0.000000506 47 1 0.000000316 -0.000001893 -0.000002206 48 1 -0.000000514 0.000002999 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000121 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= 4.91D-11 DEPred=-7.00D-11 R=-7.02D-01 Trust test=-7.02D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00312 0.00372 0.00486 0.00623 Eigenvalues --- 0.00902 0.00943 0.01241 0.01494 0.01564 Eigenvalues --- 0.01733 0.01881 0.01944 0.02073 0.02104 Eigenvalues --- 0.02148 0.02164 0.02174 0.02197 0.02204 Eigenvalues --- 0.02212 0.02214 0.02231 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02306 0.02360 0.02500 Eigenvalues --- 0.02519 0.02698 0.02901 0.03413 0.03972 Eigenvalues --- 0.04976 0.05233 0.05282 0.05569 0.05611 Eigenvalues --- 0.05690 0.06081 0.06471 0.06543 0.07130 Eigenvalues --- 0.07883 0.08408 0.08597 0.09335 0.12288 Eigenvalues --- 0.14518 0.15232 0.15432 0.15931 0.15976 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16018 Eigenvalues --- 0.16047 0.16077 0.16178 0.16473 0.17106 Eigenvalues --- 0.17625 0.19872 0.21083 0.21983 0.22204 Eigenvalues --- 0.22861 0.23052 0.23332 0.23849 0.24079 Eigenvalues --- 0.24205 0.24699 0.24874 0.24986 0.25145 Eigenvalues --- 0.25535 0.25888 0.26398 0.26709 0.27470 Eigenvalues --- 0.28751 0.29332 0.29997 0.31035 0.32197 Eigenvalues --- 0.32722 0.32914 0.33633 0.34515 0.34522 Eigenvalues --- 0.34619 0.34666 0.34898 0.35037 0.35142 Eigenvalues --- 0.35481 0.35490 0.35550 0.35630 0.35655 Eigenvalues --- 0.35743 0.35831 0.36011 0.36071 0.36235 Eigenvalues --- 0.36362 0.40186 0.41805 0.42167 0.42617 Eigenvalues --- 0.43194 0.43651 0.44151 0.46075 0.46449 Eigenvalues --- 0.46553 0.46878 0.47589 0.47824 0.47868 Eigenvalues --- 0.48580 0.49209 0.49865 0.50750 0.52368 Eigenvalues --- 0.52453 0.53538 0.55241 0.56608 0.61653 Eigenvalues --- 0.64403 0.66052 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.80180877D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71942 0.28058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94487 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 0.00000 -0.00000 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0.00001 0.00001 -0.75781 D7 1.35525 0.00000 0.00001 0.00001 0.00001 1.35526 D8 3.03751 -0.00000 -0.00001 -0.00001 -0.00002 3.03750 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02778 -0.00000 -0.00001 -0.00000 -0.00001 -1.02779 D11 1.05870 -0.00000 -0.00001 -0.00000 -0.00001 1.05868 D12 3.12171 0.00000 -0.00001 -0.00000 -0.00001 3.12169 D13 1.97372 -0.00000 -0.00002 -0.00001 -0.00003 1.97369 D14 -2.22299 -0.00000 -0.00002 -0.00001 -0.00003 -2.22302 D15 -0.15998 -0.00000 -0.00002 -0.00001 -0.00003 -0.16001 D16 -0.01592 0.00000 -0.00000 -0.00000 -0.00000 -0.01592 D17 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02911 0.00000 0.00001 0.00001 0.00002 -3.02910 D19 0.11908 0.00000 0.00001 0.00001 0.00002 0.11910 D20 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13783 D22 0.00221 -0.00000 -0.00000 0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00097 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 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 0.000017 0.000004 NO Predicted change in Energy=-2.545412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700279 2.596324 2 9 0 -3.549660 -1.001997 1.765915 3 9 0 -6.991692 -0.957350 -1.399728 4 8 0 -0.814812 0.237184 -1.265039 5 7 0 -2.120109 2.019273 0.700927 6 7 0 1.556023 -1.052323 0.249751 7 7 0 -1.849534 2.725932 -0.421276 8 7 0 -3.659715 3.572205 0.623212 9 7 0 8.633986 0.988767 -1.670959 10 6 0 -1.514324 -0.222079 -0.134164 11 6 0 -0.878580 -1.580391 0.289261 12 6 0 -1.368058 0.817728 1.004616 13 6 0 -2.998792 -0.433054 -0.467718 14 6 0 -0.819057 -2.561673 -0.885899 15 6 0 0.489750 -1.407746 0.897999 16 6 0 -3.943013 -0.807269 0.486956 17 6 0 -3.470918 -0.246528 -1.766915 18 6 0 2.659371 -0.983859 1.074634 19 6 0 -5.286036 -0.989779 0.207520 20 6 0 -4.810012 -0.418961 -2.100420 21 6 0 -3.204851 2.529822 1.300464 22 6 0 2.418025 -1.299657 2.383132 23 6 0 -5.695234 -0.787690 -1.101143 24 6 0 3.954495 -0.573915 0.498161 25 6 0 -2.799913 3.644695 -0.422036 26 6 0 5.152631 -0.726685 1.207171 27 6 0 3.991154 -0.017134 -0.786166 28 6 0 6.358189 -0.324392 0.655400 29 6 0 5.191287 0.386662 -1.349559 30 6 0 6.380414 0.235369 -0.627552 31 6 0 7.626703 0.651737 -1.204678 32 1 0 -1.529843 -1.997158 1.062289 33 1 0 -0.314035 1.082033 1.108790 34 1 0 -1.736530 0.429510 1.952990 35 1 0 -0.160764 -2.178921 -1.666572 36 1 0 -1.815333 -2.714734 -1.307440 37 1 0 -0.436299 -3.526749 -0.545874 38 1 0 -1.013355 1.183850 -1.365591 39 1 0 -2.758267 0.035209 -2.532150 40 1 0 -5.982869 -1.277169 0.984380 41 1 0 -5.163854 -0.271726 -3.113464 42 1 0 -3.614368 2.120758 2.212638 43 1 0 3.102975 -1.306427 3.217973 44 1 0 -2.867342 4.390609 -1.200733 45 1 0 5.153017 -1.174080 2.194810 46 1 0 3.064978 0.097275 -1.336601 47 1 0 7.281087 -0.447483 1.210444 48 1 0 5.211040 0.819404 -2.343309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599500 4.266338 6.292765 0.000000 5 N 5.073815 3.507974 6.083203 2.957138 0.000000 6 N 2.560102 5.326282 8.705931 3.094879 4.811675 7 N 5.960363 4.644532 6.400447 2.824261 1.353483 8 N 7.159492 4.716058 5.975886 4.772979 2.188155 9 N 9.347889 12.814698 15.748738 9.487331 11.060667 10 C 3.850942 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663063 2.941149 6.368440 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920817 4.113502 6.398382 2.824423 5.019544 15 C 1.744963 4.151474 7.839284 3.014368 4.312153 16 C 5.234451 1.352176 3.588391 3.734436 3.370179 17 C 6.251618 3.613560 3.610532 2.746044 3.612311 18 C 2.534284 6.247420 9.963242 4.362908 5.657021 19 C 6.542917 2.333184 2.343834 4.864742 4.395559 20 C 7.400457 4.108158 2.353839 4.134007 4.585642 21 C 5.943225 3.579005 5.813051 4.189306 1.340436 22 C 1.715500 6.006898 10.147413 5.110995 5.868541 23 C 7.498075 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622519 11.116115 5.149082 6.608067 25 C 7.097757 5.190472 6.301247 4.032668 2.089301 26 C 4.705409 8.724554 12.423112 6.530792 7.790335 27 C 4.969010 8.021655 11.040080 4.836456 6.611047 28 C 6.079410 9.992890 13.521963 7.446838 8.796384 29 C 6.287239 9.382894 12.256993 6.008554 7.767009 30 C 6.759309 10.289126 13.447380 7.223411 8.786698 31 C 8.190313 11.682052 14.707980 8.451903 10.025060 32 H 2.775151 2.359045 6.080668 3.304544 4.075624 33 H 3.333976 3.904390 7.419087 2.568971 2.075253 34 H 3.346749 2.317681 6.385986 3.352949 2.059645 35 H 4.388155 4.965051 6.944424 2.535068 5.202780 36 H 4.787441 3.922610 5.467322 3.117156 5.151432 37 H 3.827433 4.627284 7.092535 3.850670 5.928582 38 H 5.212742 4.584440 6.350308 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328815 3.846627 40 H 6.949300 2.570413 2.608444 5.836263 5.086039 41 H 8.353300 5.191075 2.597685 4.752876 5.390978 42 H 5.823615 3.155210 5.824968 4.845575 2.127998 43 H 2.452357 6.816061 11.106183 6.150544 6.684041 44 H 8.043667 6.192475 6.756517 4.633352 3.130160 45 H 4.439002 8.714938 12.667345 7.041109 8.082546 46 H 4.898495 7.388331 10.112014 3.882971 5.893278 47 H 6.779918 10.859149 14.518443 8.493549 9.732779 48 H 7.108316 9.846476 12.367452 6.149190 8.028251 6 7 8 9 10 6 N 0.000000 7 N 5.130625 0.000000 8 N 6.980664 2.254748 0.000000 9 N 7.612670 10.699703 12.769983 0.000000 10 C 3.203706 2.980866 4.424128 10.335187 0.000000 11 C 2.491527 4.471245 5.864766 10.046489 1.558355 12 C 3.552065 2.430273 3.603374 10.355137 1.549003 13 C 4.652375 3.361866 4.203457 11.780955 1.536038 14 C 3.034608 5.407081 6.926126 10.128276 2.553861 15 C 1.297494 4.929506 6.487949 8.869691 2.547053 16 C 5.509602 4.206073 4.390742 12.886553 2.574251 17 C 5.475983 3.643508 4.508999 12.168150 2.548477 18 C 1.379310 6.027480 7.803355 6.864806 4.411488 19 C 6.842475 5.100141 4.861009 14.184863 3.864185 20 C 6.815487 4.634038 4.966967 13.524320 3.842719 21 C 6.049933 2.199939 1.323682 12.302938 3.533977 22 C 2.314203 6.502471 7.985693 7.765997 4.791798 23 C 7.380764 5.253301 5.111303 14.450158 4.328392 24 C 2.458302 6.739518 8.670764 5.389314 5.516485 25 C 6.441076 1.321873 1.355381 11.804568 4.085040 26 C 3.736078 7.975131 9.822368 4.831795 6.819244 27 C 2.841585 6.463063 8.567701 4.832244 5.547738 28 C 4.873933 8.822155 10.749088 3.509358 7.912669 29 C 4.224170 7.477102 9.611439 3.509702 6.842001 30 C 5.069769 8.601017 10.653782 2.595168 7.923356 31 C 6.470883 9.732166 11.800574 1.160012 9.244886 32 H 3.327988 4.960922 5.978875 10.940285 2.140712 33 H 2.964885 2.720526 4.198848 9.370314 2.164795 34 H 3.992213 3.305066 3.917075 10.999700 2.197762 35 H 2.808714 5.334819 7.110641 9.347829 2.830129 36 H 4.068721 5.512468 6.830430 11.092175 2.771374 37 H 3.274927 6.411612 7.883674 10.194399 3.500355 38 H 3.769815 1.992221 4.082009 9.654145 1.934946 39 H 5.247361 3.538584 4.824858 11.464483 2.713656 40 H 7.577937 5.923272 5.389240 15.027899 4.725701 41 H 7.554952 5.217140 5.567853 13.930185 4.711450 42 H 6.376074 3.227751 2.152911 12.899066 3.925118 43 H 3.356780 7.350605 8.733144 7.730567 5.807933 44 H 7.162093 2.101104 2.150446 12.003091 4.923933 45 H 4.091020 8.431472 10.132196 5.633758 7.126280 46 H 2.472859 5.648015 7.819047 5.649815 4.745297 47 H 5.836533 9.803128 11.670642 3.492225 8.900451 48 H 4.856591 7.561796 9.750306 3.492463 7.155105 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492094 17 C 3.567530 3.638138 1.394850 3.628836 4.912951 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860074 5.831909 20 C 4.745067 4.797676 2.438531 4.689776 6.168930 21 C 4.829898 2.528359 3.456524 6.032870 5.414471 22 C 3.915445 4.551709 6.182253 4.770529 2.436298 23 C 5.075605 5.073070 2.792453 5.193308 6.529554 24 C 4.941178 5.524739 7.021464 5.352906 3.586029 25 C 5.612396 3.475239 4.082852 6.531307 6.171835 26 C 6.160103 6.704150 8.326894 6.588564 4.722488 27 C 5.226339 5.711835 7.009547 5.442680 4.126748 28 C 7.354074 7.818010 9.424770 7.674235 5.972527 29 C 6.587739 6.982333 8.278102 6.710581 5.511431 30 C 7.538602 7.939895 9.404352 7.728038 6.302940 31 C 8.919309 9.263599 10.706120 9.042040 7.720027 32 H 1.093349 2.820121 2.635366 2.149264 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726263 38 H 3.224550 2.424405 2.713395 3.781111 3.754935 39 H 3.755496 3.879913 2.130493 3.635172 4.939399 40 H 5.160320 5.068085 3.424301 5.640288 6.474512 41 H 5.626253 5.705572 3.422498 5.392881 7.024643 42 H 4.988228 2.864107 3.753026 6.272149 5.569775 43 H 4.950271 5.422280 7.181828 5.813755 3.495924 44 H 6.467464 4.458351 4.880811 7.254572 7.021087 45 H 6.338483 6.921581 8.607565 6.861622 4.845862 46 H 4.583627 5.064796 6.148618 4.728516 3.726973 47 H 8.289283 8.743617 10.415966 8.629994 6.866002 48 H 7.054992 7.381947 8.513979 7.065253 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513240 4.145808 6.840033 4.232428 4.778899 22 C 6.655879 7.280908 1.367531 8.011359 8.551163 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770104 1.475710 9.254449 9.142933 25 C 4.685396 4.171399 7.312135 5.296744 4.834333 26 C 9.124469 9.134623 2.509990 10.489723 10.501862 27 C 8.074414 7.529742 2.484106 9.380816 8.907820 28 C 10.313888 10.123488 3.780464 11.671816 11.503573 29 C 9.393279 8.695339 3.763727 10.681451 10.061750 30 C 10.435629 9.928702 4.269674 11.760288 11.305889 31 C 11.783405 11.148102 5.704807 13.093040 12.514816 32 H 2.751405 3.851866 4.310040 3.981762 4.822130 33 H 4.138311 4.472211 3.620803 5.461272 5.724144 34 H 2.923601 4.159666 4.700326 4.202385 5.157162 35 H 4.563389 3.834232 4.110419 5.585221 4.990110 36 H 3.374211 3.007344 5.356602 4.161293 3.855839 37 H 4.556243 4.632462 4.321517 5.524832 5.586083 38 H 3.997421 2.871700 4.913509 5.045309 4.186118 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414576 4.632652 7.091791 4.060839 5.146087 43 H 7.573212 8.317966 2.212405 8.918441 9.575399 44 H 5.569856 4.710404 8.037833 6.064802 5.264539 45 H 9.262239 9.535611 2.740301 10.628129 10.875714 46 H 7.297636 6.559063 2.673466 8.561859 7.928770 47 H 11.253146 11.158435 4.654719 12.618737 12.536240 48 H 9.718701 8.766119 4.630887 10.953012 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888673 0.000000 23 C 4.793287 8.844618 0.000000 24 C 7.844304 2.537824 9.783698 0.000000 25 C 2.091393 7.716377 5.337613 8.016575 0.000000 26 C 8.970008 3.031377 11.090907 1.400558 9.219883 27 C 7.913501 3.763515 9.722093 1.400302 7.724000 28 C 10.000719 4.411472 12.189548 2.421720 10.039191 29 C 9.061506 4.946477 10.952496 2.422072 8.679537 30 C 10.042861 5.207787 12.128158 2.794146 9.795108 31 C 11.274994 6.618960 13.399876 4.229302 10.875875 32 H 4.832796 4.220995 4.847033 5.694017 5.970495 33 H 3.238773 3.841946 6.110399 4.619023 3.884618 34 H 2.644440 4.520550 5.145934 5.959124 4.136296 35 H 6.343661 4.880918 5.734597 4.919093 6.513715 36 H 6.019742 5.791726 4.337015 6.413596 6.495821 37 H 6.910563 4.656842 5.955432 5.393357 7.551928 38 H 3.704341 5.656421 5.086933 5.589530 3.183999 39 H 4.594720 7.261947 3.369083 7.390196 4.181232 40 H 4.723396 8.516574 2.161418 9.974075 6.027766 41 H 5.582931 9.420939 2.144300 9.812209 5.307575 42 H 1.080323 6.936719 4.875471 8.215131 3.150750 43 H 7.627733 1.079889 9.814904 2.942624 8.520995 44 H 3.135670 8.553264 5.900989 8.606405 1.080418 45 H 9.185462 2.744343 11.344477 2.162237 9.660103 46 H 7.223721 4.025715 8.807946 2.146646 6.915024 47 H 10.900796 5.074521 13.184995 3.404343 11.001704 48 H 9.328978 5.884777 11.093807 3.405026 8.709129 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758956 4.830494 6.833897 6.069233 6.967594 34 H 7.025210 6.364655 8.232653 7.674850 8.519488 35 H 6.212854 4.763073 7.164327 5.943666 7.049494 36 H 7.669949 6.423711 8.739161 7.662451 8.737026 37 H 6.492277 5.654863 7.606787 6.901479 7.786384 38 H 6.949002 5.179113 7.790947 6.255666 7.490803 39 H 8.783240 6.971793 9.664345 8.044716 9.337186 40 H 11.151324 10.208020 12.382153 11.535917 12.559333 41 H 11.193959 9.449619 12.122894 10.524912 11.819772 42 H 9.272495 8.450288 10.385356 9.655874 10.560162 43 H 2.929252 4.299333 4.257650 5.299995 5.282689 44 H 9.813494 8.163273 10.525535 8.999736 10.154582 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282065 3.310856 0.000000 34 H 9.883845 2.593219 1.778188 0.000000 35 H 8.298832 3.058448 4.284851 4.731615 0.000000 36 H 10.024755 2.492396 4.744207 4.530219 1.775857 37 H 9.105260 2.474202 4.898339 4.856635 1.774408 38 H 8.657924 4.034869 2.573320 3.479222 3.482202 39 H 10.487607 4.308078 4.508498 4.616914 3.521168 40 H 13.918804 4.511529 6.141416 4.677858 6.460465 41 H 12.965129 5.798281 6.571213 6.156885 5.546332 42 H 11.840512 4.756656 3.631753 2.540474 6.742618 43 H 6.622564 5.156267 4.672188 5.294759 5.939025 44 H 11.140204 6.907513 4.774929 5.187967 7.120484 45 H 4.583584 6.827935 6.013164 7.077842 6.645017 46 H 4.597191 5.590501 4.285721 5.829774 3.961737 47 H 2.675920 8.947399 7.748266 9.090540 8.164328 48 H 2.675821 8.060437 6.520154 8.177955 6.189039 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154557 4.693013 2.392687 0.000000 40 H 4.968641 6.177922 6.022877 4.948371 0.000000 41 H 4.521350 6.287883 4.732906 2.493788 4.298143 42 H 6.245756 7.042999 4.521812 5.253135 4.320223 43 H 6.830259 5.623418 6.644901 8.319739 9.356407 44 H 7.183593 8.308030 3.707796 4.555664 6.826781 45 H 7.949672 6.654837 7.500696 9.294889 11.201952 46 H 5.632555 5.100759 4.220697 5.945029 9.441376 47 H 9.706958 8.492619 8.837136 10.725141 13.291803 48 H 7.933037 7.349303 6.311248 8.010024 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040882 0.000000 43 H 10.464137 7.607824 0.000000 44 H 5.538038 4.166698 9.360869 0.000000 45 H 11.637433 9.366073 2.295006 10.335455 0.000000 46 H 8.426569 7.829766 4.766127 7.324178 4.295011 47 H 13.175873 11.238825 4.714295 11.498327 2.454710 48 H 10.460503 10.016886 6.315929 8.906135 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555060839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133916072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1332 231. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000603 -0.000003539 -0.000002368 2 9 0.000000367 -0.000002301 -0.000000385 3 9 -0.000000374 0.000002055 0.000000492 4 8 -0.000000313 0.000001666 0.000000572 5 7 0.000000292 -0.000001035 0.000003558 6 7 0.000000100 -0.000000396 -0.000001684 7 7 0.000000037 0.000000576 0.000003969 8 7 0.000000504 -0.000000825 0.000005731 9 7 -0.000000301 0.000001992 -0.000000637 10 6 0.000000026 0.000000160 0.000000152 11 6 0.000000050 -0.000000413 -0.000001792 12 6 0.000000315 -0.000001432 0.000001501 13 6 -0.000000146 0.000000701 0.000000250 14 6 -0.000000279 0.000001177 -0.000003126 15 6 0.000000059 -0.000001276 -0.000001841 16 6 0.000000075 -0.000000577 0.000000019 17 6 -0.000000405 0.000002450 0.000000605 18 6 0.000000319 -0.000001533 -0.000001710 19 6 0.000000014 -0.000000134 0.000000030 20 6 -0.000000510 0.000002911 0.000000707 21 6 0.000000189 -0.000001405 0.000004121 22 6 0.000000549 -0.000003310 -0.000002286 23 6 -0.000000249 0.000001601 0.000000458 24 6 0.000000033 -0.000000836 -0.000001635 25 6 -0.000000269 0.000000699 0.000005945 26 6 0.000000259 -0.000001796 -0.000002119 27 6 -0.000000171 0.000000888 -0.000000818 28 6 0.000000168 -0.000001058 -0.000001942 29 6 -0.000000205 0.000001624 -0.000000526 30 6 -0.000000043 0.000000648 -0.000001109 31 6 -0.000000468 0.000001288 -0.000000743 32 1 0.000000238 -0.000001439 -0.000002198 33 1 0.000000332 -0.000001504 0.000001650 34 1 0.000000473 -0.000002603 0.000001122 35 1 -0.000000454 0.000002212 -0.000002760 36 1 -0.000000391 0.000001774 -0.000003093 37 1 -0.000000220 0.000000704 -0.000004516 38 1 -0.000000287 0.000001842 0.000001951 39 1 -0.000000548 0.000003442 0.000000830 40 1 0.000000215 -0.000001168 -0.000000168 41 1 -0.000000740 0.000004288 0.000000987 42 1 0.000000629 -0.000002905 0.000003862 43 1 0.000000711 -0.000004453 -0.000002385 44 1 -0.000000116 0.000001625 0.000006717 45 1 0.000000507 -0.000003150 -0.000002675 46 1 -0.000000312 0.000001681 -0.000000479 47 1 0.000000268 -0.000001887 -0.000002231 48 1 -0.000000532 0.000002971 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000052 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 99 DE= -2.59D-11 DEPred=-2.55D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00311 0.00324 0.00505 0.00619 Eigenvalues --- 0.00903 0.00959 0.01243 0.01498 0.01553 Eigenvalues --- 0.01741 0.01880 0.01953 0.02083 0.02105 Eigenvalues --- 0.02146 0.02163 0.02178 0.02198 0.02205 Eigenvalues --- 0.02212 0.02215 0.02230 0.02251 0.02260 Eigenvalues --- 0.02275 0.02286 0.02302 0.02363 0.02495 Eigenvalues --- 0.02518 0.02715 0.02915 0.03466 0.03947 Eigenvalues --- 0.04968 0.05245 0.05263 0.05559 0.05611 Eigenvalues --- 0.05692 0.06084 0.06459 0.06549 0.07076 Eigenvalues --- 0.07865 0.08358 0.08587 0.09334 0.12278 Eigenvalues --- 0.14526 0.15266 0.15395 0.15929 0.15966 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16044 0.16083 0.16181 0.16481 0.17111 Eigenvalues --- 0.17663 0.19808 0.21115 0.21980 0.22208 Eigenvalues --- 0.22844 0.22987 0.23312 0.23890 0.24127 Eigenvalues --- 0.24174 0.24716 0.24878 0.24972 0.25093 Eigenvalues --- 0.25469 0.25868 0.26366 0.26644 0.27536 Eigenvalues --- 0.28684 0.29300 0.29946 0.31102 0.32173 Eigenvalues --- 0.32695 0.32795 0.33814 0.34512 0.34520 Eigenvalues --- 0.34602 0.34669 0.34899 0.35047 0.35153 Eigenvalues --- 0.35478 0.35489 0.35546 0.35637 0.35649 Eigenvalues --- 0.35735 0.35816 0.36018 0.36068 0.36241 Eigenvalues --- 0.36427 0.40197 0.41821 0.42165 0.42630 Eigenvalues --- 0.43196 0.43619 0.44162 0.46082 0.46413 Eigenvalues --- 0.46587 0.46852 0.47603 0.47821 0.47915 Eigenvalues --- 0.48613 0.49139 0.49733 0.50624 0.52381 Eigenvalues --- 0.52431 0.53531 0.55311 0.56517 0.61588 Eigenvalues --- 0.64457 0.66266 1.28552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.98118729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65173232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94487 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 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A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.065240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763633 -1.700307 2.596317 2 9 0 -3.549652 -1.001956 1.765931 3 9 0 -6.991707 -0.957342 -1.399688 4 8 0 -0.814819 0.237148 -1.265068 5 7 0 -2.120082 2.019272 0.700893 6 7 0 1.556017 -1.052335 0.249749 7 7 0 -1.849523 2.725910 -0.421327 8 7 0 -3.659658 3.572235 0.623200 9 7 0 8.633969 0.988837 -1.670918 10 6 0 -1.514323 -0.222095 -0.134180 11 6 0 -0.878585 -1.580407 0.289255 12 6 0 -1.368038 0.817724 1.004586 13 6 0 -2.998795 -0.433063 -0.467718 14 6 0 -0.819065 -2.561698 -0.885898 15 6 0 0.489744 -1.407764 0.897995 16 6 0 -3.943013 -0.807250 0.486971 17 6 0 -3.470929 -0.246561 -1.766915 18 6 0 2.659363 -0.983872 1.074634 19 6 0 -5.286040 -0.989753 0.207548 20 6 0 -4.810027 -0.418989 -2.100407 21 6 0 -3.204796 2.529852 1.300453 22 6 0 2.418018 -1.299679 2.383129 23 6 0 -5.695246 -0.787687 -1.101116 24 6 0 3.954485 -0.573915 0.498167 25 6 0 -2.799883 3.644694 -0.422073 26 6 0 5.152628 -0.726743 1.207152 27 6 0 3.991135 -0.017059 -0.786128 28 6 0 6.358184 -0.324432 0.655391 29 6 0 5.191266 0.386754 -1.349513 30 6 0 6.380400 0.235404 -0.627529 31 6 0 7.626687 0.651790 -1.204645 32 1 0 -1.529852 -1.997166 1.062286 33 1 0 -0.314010 1.082021 1.108747 34 1 0 -1.736503 0.429519 1.952968 35 1 0 -0.160768 -2.178955 -1.666572 36 1 0 -1.815341 -2.714757 -1.307441 37 1 0 -0.436313 -3.526774 -0.545865 38 1 0 -1.013362 1.183813 -1.365633 39 1 0 -2.758281 0.035154 -2.532161 40 1 0 -5.982870 -1.277120 0.984419 41 1 0 -5.163874 -0.271772 -3.113452 42 1 0 -3.614296 2.120809 2.212644 43 1 0 3.102968 -1.306448 3.217970 44 1 0 -2.867319 4.390598 -1.200778 45 1 0 5.153020 -1.174198 2.194765 46 1 0 3.064953 0.097393 -1.336545 47 1 0 7.281088 -0.447568 1.210415 48 1 0 5.211013 0.819555 -2.343238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447659 0.000000 3 F 8.755875 4.676630 0.000000 4 O 4.599515 4.266339 6.292764 0.000000 5 N 5.073826 3.507961 6.083206 2.957140 0.000000 6 N 2.560102 5.326275 8.705932 3.094883 4.811653 7 N 5.960382 4.644515 6.400436 2.824260 1.353484 8 N 7.159496 4.716053 5.975926 4.772994 2.188155 9 N 9.347886 12.814672 15.748743 9.487325 11.060601 10 C 3.850949 2.891569 5.669553 1.406811 2.467391 11 C 2.834394 3.106409 6.372676 2.392383 3.829941 12 C 3.663073 2.941143 6.368441 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855124 14 C 3.920811 4.113526 6.398394 2.824417 5.019545 15 C 1.744963 4.151472 7.839281 3.014376 4.312148 16 C 5.234444 1.352176 3.588391 3.734435 3.370173 17 C 6.251615 3.613561 3.610532 2.746042 3.612321 18 C 2.534283 6.247407 9.963239 4.362916 5.657000 19 C 6.542908 2.333184 2.343834 4.864741 4.395555 20 C 7.400452 4.108158 2.353839 4.134005 4.585651 21 C 5.943226 3.579003 5.813086 4.189317 1.340436 22 C 1.715501 6.006885 10.147405 5.111010 5.868536 23 C 7.498067 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622501 11.116114 5.149086 6.608032 25 C 7.097771 5.190459 6.301258 4.032678 2.089301 26 C 4.705410 8.724543 12.423110 6.530802 7.790328 27 C 4.969007 8.021627 11.040082 4.836445 6.610965 28 C 6.079410 9.992875 13.521964 7.446845 8.796363 29 C 6.287236 9.382865 12.256996 6.008542 7.766923 30 C 6.759307 10.289103 13.447383 7.223408 8.786642 31 C 8.190310 11.682027 14.707984 8.451899 10.024998 32 H 2.775149 2.359058 6.080659 3.304544 4.075629 33 H 3.333996 3.904386 7.419088 2.568972 2.075254 34 H 3.346751 2.317674 6.385988 3.352949 2.059645 35 H 4.388149 4.965072 6.944443 2.535063 5.202779 36 H 4.787436 3.922644 5.467338 3.117144 5.151436 37 H 3.827423 4.627309 7.092544 3.850666 5.928583 38 H 5.212764 4.584435 6.350300 0.972474 2.488644 39 H 6.458869 4.491710 4.493266 2.328813 3.846642 40 H 6.949288 2.570413 2.608443 5.836262 5.086031 41 H 8.353294 5.191075 2.597685 4.752874 5.390991 42 H 5.823606 3.155217 5.825020 4.845589 2.127998 43 H 2.452359 6.816046 11.106174 6.150559 6.684036 44 H 8.043684 6.192461 6.756523 4.633361 3.130160 45 H 4.439004 8.714934 12.667340 7.041125 8.082569 46 H 4.898490 7.388297 10.112016 3.882946 5.893162 47 H 6.779919 10.859138 14.518443 8.493560 9.732775 48 H 7.108311 9.846442 12.367458 6.149170 8.028138 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.980643 2.254748 0.000000 9 N 7.612670 10.699650 12.769893 0.000000 10 C 3.203699 2.980864 4.424142 10.335170 0.000000 11 C 2.491527 4.471244 5.864777 10.046491 1.558356 12 C 3.552041 2.430274 3.603375 10.355083 1.549003 13 C 4.652373 3.361858 4.203482 11.780946 1.536038 14 C 3.034615 5.407076 6.926145 10.128298 2.553861 15 C 1.297494 4.929508 6.487946 8.869690 2.547053 16 C 5.509598 4.206058 4.390756 12.886539 2.574251 17 C 5.475983 3.643507 4.509043 12.168154 2.548476 18 C 1.379310 6.027474 7.803328 6.864805 4.411484 19 C 6.842473 5.100125 4.861030 14.184854 3.864185 20 C 6.815488 4.634035 4.967017 13.524329 3.842718 21 C 6.049908 2.199939 1.323682 12.302851 3.533990 22 C 2.314204 6.502481 7.985677 7.765993 4.791799 23 C 7.380764 5.253290 5.111341 14.450159 4.328392 24 C 2.458302 6.739498 8.670719 5.389313 5.516476 25 C 6.441063 1.321873 1.355381 11.804498 4.085047 26 C 3.736073 7.975141 9.822351 4.831795 6.819243 27 C 2.841591 6.462991 8.567606 4.832244 5.547715 28 C 4.873930 8.822152 10.749056 3.509357 7.912664 29 C 4.224175 7.477025 9.611334 3.509702 6.841978 30 C 5.069769 8.600975 10.653709 2.595168 7.923342 31 C 6.470884 9.732118 11.800491 1.160012 9.244870 32 H 3.327989 4.960922 5.978888 10.940286 2.140712 33 H 2.964853 2.720533 4.198842 9.370248 2.164794 34 H 3.992185 3.305066 3.917074 10.999640 2.197761 35 H 2.808720 5.334813 7.110659 9.347851 2.830130 36 H 4.068727 5.512461 6.830457 11.092195 2.771374 37 H 3.274940 6.411609 7.883691 10.194435 3.500355 38 H 3.769817 1.992220 4.082021 9.654129 1.934945 39 H 5.247363 3.538591 4.824907 11.464493 2.713654 40 H 7.577934 5.923253 5.389252 15.027886 4.725702 41 H 7.554955 5.217141 5.567911 13.930202 4.711450 42 H 6.376044 3.227750 2.152911 12.898969 3.925133 43 H 3.356780 7.350617 8.733125 7.730559 5.807935 44 H 7.162084 2.101104 2.150446 12.003025 4.923938 45 H 4.091011 8.431512 10.132212 5.633758 7.126285 46 H 2.472871 5.647903 7.818920 5.649816 4.745263 47 H 5.836528 9.803143 11.670628 3.492224 8.900451 48 H 4.856598 7.561686 9.750169 3.492463 7.155075 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075254 0.000000 15 C 1.507546 2.900950 3.871062 2.495360 0.000000 16 C 3.166636 3.088521 1.393913 3.836914 4.492092 17 C 3.567525 3.638141 1.394850 3.628834 4.912949 18 C 3.672840 4.412551 5.890416 4.293331 2.217686 19 C 4.447607 4.387822 2.448954 4.860092 5.831906 20 C 4.745062 4.797680 2.438531 4.689778 6.168927 21 C 4.829908 2.528360 3.456549 6.032887 5.414464 22 C 3.915445 4.551702 6.182251 4.770529 2.436298 23 C 5.075604 5.073071 2.792453 5.193320 6.529551 24 C 4.941178 5.524705 7.021459 5.352916 3.586028 25 C 5.612402 3.475241 4.082861 6.531315 6.171836 26 C 6.160098 6.704140 8.326893 6.588554 4.722484 27 C 5.226345 5.711765 7.009535 5.442717 4.126751 28 C 7.354070 7.817989 9.424767 7.674232 5.972525 29 C 6.587745 6.982262 8.278090 6.710618 5.511433 30 C 7.538602 7.939847 9.404344 7.728055 6.302940 31 C 8.919310 9.263547 10.706112 9.042059 7.720027 32 H 1.093349 2.820127 2.635361 2.149264 2.110249 33 H 2.842329 1.091639 3.462483 4.184540 2.624779 34 H 2.746592 1.088989 2.863067 4.224717 3.073232 35 H 2.167667 4.191977 3.541156 1.090550 2.755886 36 H 2.171105 4.245464 2.704038 1.092561 3.447548 37 H 2.163648 4.706024 4.017893 1.092470 2.726264 38 H 3.224551 2.424408 2.713390 3.781104 3.754944 39 H 3.755487 3.879918 2.130492 3.635159 4.939397 40 H 5.160326 5.068082 3.424301 5.640311 6.474509 41 H 5.626247 5.705578 3.422498 5.392877 7.024641 42 H 4.988240 2.864107 3.753058 6.272173 5.569764 43 H 4.950272 5.422275 7.181825 5.813754 3.495925 44 H 6.467470 4.458352 4.880816 7.254579 7.021091 45 H 6.338472 6.921594 8.607566 6.861592 4.845855 46 H 4.583637 5.064699 6.148600 4.728578 3.726978 47 H 8.289278 8.743609 10.415966 8.629981 6.865999 48 H 7.055001 7.381858 8.513963 7.065306 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630830 6.796949 0.000000 19 C 1.383873 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513256 4.145846 6.840001 4.232450 4.778941 22 C 6.655871 7.280909 1.367531 8.011349 8.551161 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900952 7.770106 1.475710 9.254441 9.142936 25 C 4.685393 4.171423 7.312122 5.296743 4.834356 26 C 9.124463 9.134626 2.509989 10.489717 10.501865 27 C 8.074397 7.529743 2.484105 9.380805 8.907825 28 C 10.313880 10.123492 3.780463 11.671810 11.503578 29 C 9.393262 8.695341 3.763726 10.681440 10.061756 30 C 10.435616 9.928705 4.269673 11.760279 11.305895 31 C 11.783391 11.148106 5.704806 13.093031 12.514824 32 H 2.751406 3.851854 4.310039 3.981759 4.822118 33 H 4.138310 4.472214 3.620777 5.461271 5.724147 34 H 2.923598 4.159669 4.700297 4.202384 5.157166 35 H 4.563408 3.834238 4.110423 5.585243 4.990121 36 H 3.374238 3.007338 5.356605 4.161320 3.855839 37 H 4.556260 4.632457 4.321525 5.524849 5.586081 38 H 3.997415 2.871695 4.913519 5.045300 4.186112 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414605 4.632697 7.091749 4.060878 5.146139 43 H 7.573202 8.317967 2.212404 8.918429 9.575396 44 H 5.569851 4.710424 8.037825 6.064797 5.264558 45 H 9.262236 9.535613 2.740300 10.628124 10.875714 46 H 7.297614 6.559061 2.673466 8.561845 7.928774 47 H 11.253141 11.158440 4.654718 12.618733 12.536245 48 H 9.718681 8.766120 4.630886 10.953000 10.100208 21 22 23 24 25 21 C 0.000000 22 C 6.888653 0.000000 23 C 4.793322 8.844611 0.000000 24 C 7.844256 2.537823 9.783696 0.000000 25 C 2.091393 7.716377 5.337624 8.016545 0.000000 26 C 8.969986 3.031380 11.090905 1.400558 9.219884 27 C 7.913407 3.763509 9.722091 1.400302 7.723918 28 C 10.000681 4.411473 12.189548 2.421720 10.039177 29 C 9.061405 4.946471 10.952496 2.422072 8.679447 30 C 10.042788 5.207784 12.128158 2.794146 9.795053 31 C 11.274913 6.618956 13.399877 4.229301 10.875811 32 H 4.832810 4.220994 4.847025 5.694017 5.970501 33 H 3.238767 3.841943 6.110400 4.618981 3.884619 34 H 2.644439 4.520533 5.145936 5.959084 4.136296 35 H 6.343674 4.880917 5.734615 4.919102 6.513723 36 H 6.019769 5.791725 4.337030 6.413604 6.495830 37 H 6.910579 4.656841 5.955440 5.393375 7.551936 38 H 3.704351 5.656441 5.086926 5.589532 3.184007 39 H 4.594760 7.261950 3.369083 7.390202 4.181265 40 H 4.723410 8.516562 2.161418 9.974065 6.027759 41 H 5.582978 9.420939 2.144300 9.812216 5.307606 42 H 1.080323 6.936687 4.875521 8.215073 3.150750 43 H 7.627710 1.079889 9.814896 2.942620 8.520996 44 H 3.135670 8.553270 5.900995 8.606382 1.080418 45 H 9.185471 2.744351 11.344474 2.162237 9.660136 46 H 7.223598 4.025706 8.807944 2.146646 6.914905 47 H 10.900776 5.074525 13.184995 3.404342 11.001709 48 H 9.328850 5.884770 11.093807 3.405026 8.709004 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758945 4.830404 6.833873 6.069144 6.967535 34 H 7.025191 6.364584 8.232625 7.674777 8.519434 35 H 6.212841 4.763116 7.164322 5.943708 7.049512 36 H 7.669939 6.423745 8.739157 7.662485 8.737041 37 H 6.492265 5.654920 7.606786 6.901536 7.786413 38 H 6.949020 5.179084 7.790958 6.255636 7.490794 39 H 8.783247 6.971798 9.664352 8.044724 9.337194 40 H 11.151316 10.208005 12.382144 11.535902 12.559321 41 H 11.193965 9.449631 12.122903 10.524927 11.819785 42 H 9.272460 8.450189 10.385307 9.655767 10.560079 43 H 2.929258 4.299322 4.257652 5.299983 5.282682 44 H 9.813503 8.163196 10.525529 8.999649 10.154533 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282002 3.310864 0.000000 34 H 9.883787 2.593226 1.778188 0.000000 35 H 8.298852 3.058448 4.284838 4.731612 0.000000 36 H 10.024774 2.492397 4.744204 4.530226 1.775857 37 H 9.105293 2.474202 4.898335 4.856636 1.774408 38 H 8.657910 4.034870 2.573326 3.479224 3.482196 39 H 10.487616 4.308063 4.508502 4.616918 3.521163 40 H 13.918791 4.511530 6.141414 4.677856 6.460490 41 H 12.965144 5.798267 6.571217 6.156890 5.546339 42 H 11.840421 4.756674 3.631743 2.540472 6.742636 43 H 6.622557 5.156266 4.672188 5.294742 5.939023 44 H 11.140146 6.907518 4.774931 5.187967 7.120492 45 H 4.583585 6.827925 6.013184 7.077846 6.644984 46 H 4.597191 5.590509 4.285596 5.829681 3.961812 47 H 2.675919 8.947394 7.748258 9.090524 8.164312 48 H 2.675821 8.060444 6.520043 8.177866 6.189101 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980628 4.816080 0.000000 39 H 3.154534 4.692998 2.392686 0.000000 40 H 4.968674 6.177945 6.022868 4.948371 0.000000 41 H 4.521342 6.287875 4.732901 2.493789 4.298143 42 H 6.245793 7.043020 4.521823 5.253179 4.320254 43 H 6.830259 5.623417 6.644922 8.319744 9.356391 44 H 7.183599 8.308036 3.707803 4.555695 6.826769 45 H 7.949643 6.654796 7.500728 9.294893 11.201945 46 H 5.632611 5.100845 4.220641 5.945033 9.441359 47 H 9.706944 8.492604 8.837156 10.725149 13.291795 48 H 7.933087 7.349381 6.311199 8.010032 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040938 0.000000 43 H 10.464136 7.607786 0.000000 44 H 5.538067 4.166697 9.360875 0.000000 45 H 11.637433 9.366068 2.295028 10.335497 0.000000 46 H 8.426582 7.829644 4.766112 7.324062 4.295010 47 H 13.175881 11.238791 4.714302 11.498342 2.454712 48 H 10.460521 10.016756 6.315914 8.906009 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559063541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137919165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1515 418. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000650 -0.000003625 -0.000002326 2 9 0.000000430 -0.000002292 -0.000000427 3 9 -0.000000449 0.000002044 0.000000478 4 8 -0.000000268 0.000001756 0.000000591 5 7 0.000000233 -0.000000716 0.000003408 6 7 -0.000000142 -0.000000337 -0.000001673 7 7 0.000000085 0.000000762 0.000004416 8 7 -0.000000022 -0.000000754 0.000005807 9 7 -0.000000355 0.000001930 -0.000000619 10 6 -0.000000178 0.000000227 0.000000307 11 6 0.000000023 -0.000000276 -0.000001785 12 6 0.000000182 -0.000001363 0.000001484 13 6 -0.000000065 0.000000616 0.000000351 14 6 -0.000000283 0.000001221 -0.000003073 15 6 0.000000330 -0.000001259 -0.000001953 16 6 0.000000179 -0.000000579 -0.000000096 17 6 -0.000000458 0.000002391 0.000000555 18 6 0.000000294 -0.000001580 -0.000001891 19 6 -0.000000081 -0.000000172 -0.000000047 20 6 -0.000000539 0.000002937 0.000000699 21 6 0.000000485 -0.000002013 0.000004392 22 6 0.000000472 -0.000003316 -0.000002162 23 6 -0.000000117 0.000001613 0.000000524 24 6 0.000000085 -0.000000835 -0.000001629 25 6 0.000000277 0.000000443 0.000005388 26 6 0.000000283 -0.000001773 -0.000002056 27 6 -0.000000195 0.000000833 -0.000000824 28 6 0.000000167 -0.000001126 -0.000001809 29 6 -0.000000276 0.000001659 -0.000000656 30 6 -0.000000114 0.000000602 -0.000001083 31 6 -0.000000248 0.000001410 -0.000000820 32 1 0.000000192 -0.000001427 -0.000002204 33 1 0.000000259 -0.000001509 0.000001595 34 1 0.000000535 -0.000002582 0.000001095 35 1 -0.000000469 0.000002185 -0.000002763 36 1 -0.000000399 0.000001784 -0.000003099 37 1 -0.000000232 0.000000701 -0.000004504 38 1 -0.000000212 0.000001834 0.000001964 39 1 -0.000000623 0.000003474 0.000000850 40 1 0.000000222 -0.000001188 -0.000000161 41 1 -0.000000737 0.000004313 0.000000985 42 1 0.000000591 -0.000002904 0.000003830 43 1 0.000000721 -0.000004477 -0.000002325 44 1 -0.000000173 0.000001712 0.000006669 45 1 0.000000516 -0.000003084 -0.000002688 46 1 -0.000000304 0.000001678 -0.000000494 47 1 0.000000267 -0.000001876 -0.000002201 48 1 -0.000000540 0.000002938 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006669 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000073 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 100 DE= 1.14D-11 DEPred=-2.07D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00229 0.00311 0.00367 0.00513 0.00612 Eigenvalues --- 0.00902 0.00968 0.01246 0.01498 0.01551 Eigenvalues --- 0.01736 0.01881 0.01942 0.02071 0.02105 Eigenvalues --- 0.02147 0.02164 0.02174 0.02197 0.02205 Eigenvalues --- 0.02211 0.02216 0.02228 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02305 0.02359 0.02498 Eigenvalues --- 0.02519 0.02678 0.02825 0.03474 0.03953 Eigenvalues --- 0.04976 0.05253 0.05257 0.05572 0.05610 Eigenvalues --- 0.05691 0.06085 0.06467 0.06539 0.07036 Eigenvalues --- 0.07868 0.08347 0.08565 0.09332 0.12275 Eigenvalues --- 0.14471 0.15243 0.15520 0.15923 0.15965 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16042 0.16088 0.16166 0.16503 0.17106 Eigenvalues --- 0.17485 0.19813 0.21106 0.21979 0.22226 Eigenvalues --- 0.22841 0.22961 0.23360 0.23933 0.24137 Eigenvalues --- 0.24212 0.24712 0.24879 0.24989 0.25103 Eigenvalues --- 0.25437 0.25863 0.26369 0.26664 0.27514 Eigenvalues --- 0.28697 0.29249 0.29907 0.30913 0.32154 Eigenvalues --- 0.32659 0.32762 0.33858 0.34513 0.34521 Eigenvalues --- 0.34606 0.34661 0.34890 0.35057 0.35172 Eigenvalues --- 0.35483 0.35490 0.35552 0.35649 0.35656 Eigenvalues --- 0.35743 0.35813 0.36018 0.36067 0.36254 Eigenvalues --- 0.36420 0.40189 0.41810 0.42156 0.42621 Eigenvalues --- 0.43157 0.43647 0.44244 0.46075 0.46529 Eigenvalues --- 0.46664 0.46857 0.47614 0.47828 0.47907 Eigenvalues --- 0.48443 0.49172 0.49763 0.50802 0.52377 Eigenvalues --- 0.52430 0.53526 0.55306 0.56547 0.61620 Eigenvalues --- 0.64419 0.66188 1.28611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.06424899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29396328D-03 Quartic linear search produced a step of -0.58540. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94487 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 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1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 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0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 0.00000 -0.00000 -0.00169 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 0.000025 0.000004 NO Predicted change in Energy=-3.302966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700294 2.596322 2 9 0 -3.549657 -1.001977 1.765923 3 9 0 -6.991698 -0.957345 -1.399711 4 8 0 -0.814814 0.237168 -1.265051 5 7 0 -2.120097 2.019273 0.700912 6 7 0 1.556020 -1.052327 0.249751 7 7 0 -1.849525 2.725924 -0.421297 8 7 0 -3.659695 3.572214 0.623199 9 7 0 8.633977 0.988800 -1.670943 10 6 0 -1.514323 -0.222086 -0.134170 11 6 0 -0.878582 -1.580397 0.289261 12 6 0 -1.368049 0.817727 1.004604 13 6 0 -2.998793 -0.433058 -0.467717 14 6 0 -0.819062 -2.561685 -0.885895 15 6 0 0.489748 -1.407754 0.897999 16 6 0 -3.943013 -0.807260 0.486964 17 6 0 -3.470922 -0.246543 -1.766914 18 6 0 2.659368 -0.983865 1.074635 19 6 0 -5.286037 -0.989766 0.207532 20 6 0 -4.810018 -0.418973 -2.100414 21 6 0 -3.204832 2.529832 1.300453 22 6 0 2.418024 -1.299669 2.383131 23 6 0 -5.695239 -0.787688 -1.101131 24 6 0 3.954491 -0.573915 0.498164 25 6 0 -2.799899 3.644693 -0.422056 26 6 0 5.152631 -0.726717 1.207159 27 6 0 3.991145 -0.017095 -0.786146 28 6 0 6.358187 -0.324415 0.655393 29 6 0 5.191277 0.386709 -1.349536 30 6 0 6.380407 0.235385 -0.627543 31 6 0 7.626695 0.651762 -1.204665 32 1 0 -1.529847 -1.997160 1.062291 33 1 0 -0.314024 1.082029 1.108772 34 1 0 -1.736519 0.429516 1.952981 35 1 0 -0.160767 -2.178937 -1.666570 36 1 0 -1.815337 -2.714745 -1.307436 37 1 0 -0.436306 -3.526760 -0.545866 38 1 0 -1.013355 1.183834 -1.365607 39 1 0 -2.758272 0.035185 -2.532153 40 1 0 -5.982870 -1.277145 0.984397 41 1 0 -5.163861 -0.271746 -3.113459 42 1 0 -3.614344 2.120776 2.212632 43 1 0 3.102974 -1.306440 3.217972 44 1 0 -2.867329 4.390602 -1.200757 45 1 0 5.153021 -1.174143 2.194785 46 1 0 3.064965 0.097338 -1.336571 47 1 0 7.281090 -0.447531 1.210425 48 1 0 5.211025 0.819483 -2.343273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599508 4.266339 6.292765 0.000000 5 N 5.073824 3.507969 6.083204 2.957139 0.000000 6 N 2.560102 5.326280 8.705931 3.094880 4.811664 7 N 5.960374 4.644527 6.400445 2.824261 1.353484 8 N 7.159499 4.716052 5.975894 4.772982 2.188155 9 N 9.347888 12.814686 15.748739 9.487326 11.060637 10 C 3.850947 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106404 6.372676 2.392383 3.829941 12 C 3.663071 2.941147 6.368441 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113512 6.398386 2.824421 5.019544 15 C 1.744963 4.151474 7.839283 3.014371 4.312151 16 C 5.234450 1.352176 3.588391 3.734436 3.370176 17 C 6.251618 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247416 9.963240 4.362911 5.657013 19 C 6.542916 2.333184 2.343834 4.864741 4.395557 20 C 7.400456 4.108158 2.353839 4.134006 4.585646 21 C 5.943231 3.579000 5.813058 4.189308 1.340436 22 C 1.715500 6.006895 10.147411 5.111002 5.868542 23 C 7.498073 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622512 11.116114 5.149083 6.608052 25 C 7.097767 5.190466 6.301249 4.032670 2.089301 26 C 4.705410 8.724552 12.423111 6.530796 7.790335 27 C 4.969009 8.021642 11.040080 4.836449 6.611007 28 C 6.079410 9.992885 13.521963 7.446840 8.796377 29 C 6.287237 9.382881 12.256992 6.008546 7.766967 30 C 6.759308 10.289116 13.447380 7.223408 8.786672 31 C 8.190312 11.682041 14.707980 8.451900 10.025031 32 H 2.775150 2.359051 6.080665 3.304544 4.075626 33 H 3.333988 3.904389 7.419088 2.568971 2.075253 34 H 3.346754 2.317679 6.385987 3.352949 2.059645 35 H 4.388151 4.965060 6.944430 2.535066 5.202780 36 H 4.787437 3.922623 5.467328 3.117151 5.151433 37 H 3.827426 4.627294 7.092538 3.850669 5.928583 38 H 5.212752 4.584438 6.350306 0.972474 2.488642 39 H 6.458870 4.491710 4.493266 2.328814 3.846633 40 H 6.949297 2.570413 2.608444 5.836263 5.086035 41 H 8.353299 5.191075 2.597685 4.752874 5.390983 42 H 5.823618 3.155206 5.824978 4.845578 2.127998 43 H 2.452358 6.816058 11.106181 6.150551 6.684042 44 H 8.043678 6.192469 6.756518 4.633354 3.130160 45 H 4.439003 8.714940 12.667344 7.041116 8.082562 46 H 4.898492 7.388314 10.112013 3.882957 5.893219 47 H 6.779918 10.859147 14.518443 8.493553 9.732781 48 H 7.108313 9.846459 12.367452 6.149178 8.028195 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980654 2.254748 0.000000 9 N 7.612670 10.699675 12.769944 0.000000 10 C 3.203702 2.980866 4.424131 10.335178 0.000000 11 C 2.491527 4.471245 5.864768 10.046490 1.558355 12 C 3.552054 2.430273 3.603374 10.355112 1.549003 13 C 4.652374 3.361865 4.203461 11.780950 1.536038 14 C 3.034612 5.407080 6.926129 10.128286 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547053 16 C 5.509600 4.206069 4.390742 12.886546 2.574251 17 C 5.475982 3.643511 4.509010 12.168150 2.548477 18 C 1.379310 6.027476 7.803345 6.864806 4.411486 19 C 6.842474 5.100137 4.861011 14.184858 3.864185 20 C 6.815486 4.634040 4.966979 13.524322 3.842718 21 C 6.049922 2.199939 1.323682 12.302901 3.533980 22 C 2.314203 6.502476 7.985691 7.765995 4.791799 23 C 7.380764 5.253299 5.111310 14.450157 4.328392 24 C 2.458302 6.739507 8.670746 5.389313 5.516480 25 C 6.441069 1.321873 1.355381 11.804534 4.085041 26 C 3.736075 7.975136 9.822367 4.831795 6.819244 27 C 2.841588 6.463025 8.567656 4.832244 5.547726 28 C 4.873932 8.822153 10.749080 3.509358 7.912667 29 C 4.224172 7.477061 9.611390 3.509702 6.841989 30 C 5.069769 8.600995 10.653751 2.595168 7.923349 31 C 6.470883 9.732141 11.800538 1.160012 9.244878 32 H 3.327988 4.960923 5.978878 10.940285 2.140712 33 H 2.964871 2.720527 4.198847 9.370285 2.164795 34 H 3.992201 3.305066 3.917075 10.999673 2.197761 35 H 2.808718 5.334817 7.110645 9.347840 2.830129 36 H 4.068724 5.512467 6.830435 11.092185 2.771374 37 H 3.274933 6.411612 7.883677 10.194416 3.500355 38 H 3.769813 1.992221 4.082012 9.654134 1.934946 39 H 5.247360 3.538589 4.824871 11.464484 2.713655 40 H 7.577936 5.923266 5.389238 15.027893 4.725702 41 H 7.554952 5.217143 5.567868 13.930189 4.711450 42 H 6.376061 3.227751 2.152911 12.899027 3.925120 43 H 3.356780 7.350611 8.733143 7.730563 5.807935 44 H 7.162086 2.101104 2.150446 12.003058 4.923934 45 H 4.091016 8.431492 10.132213 5.633758 7.126284 46 H 2.472865 5.647956 7.818983 5.649815 4.745279 47 H 5.836531 9.803135 11.670644 3.492224 8.900452 48 H 4.856594 7.561738 9.750239 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836902 4.492094 17 C 3.567528 3.638139 1.394850 3.628835 4.912950 18 C 3.672840 4.412565 5.890418 4.293328 2.217687 19 C 4.447605 4.387823 2.448954 4.860081 5.831908 20 C 4.745065 4.797678 2.438531 4.689776 6.168929 21 C 4.829900 2.528359 3.456529 6.032873 5.414468 22 C 3.915445 4.551709 6.182253 4.770528 2.436298 23 C 5.075604 5.073071 2.792453 5.193312 6.529553 24 C 4.941178 5.524725 7.021462 5.352911 3.586029 25 C 5.612397 3.475240 4.082854 6.531309 6.171835 26 C 6.160100 6.704148 8.326894 6.588558 4.722486 27 C 5.226342 5.711801 7.009540 5.442699 4.126749 28 C 7.354072 7.818003 9.424768 7.674233 5.972526 29 C 6.587742 6.982299 8.278095 6.710600 5.511432 30 C 7.538602 7.939874 9.404347 7.728046 6.302940 31 C 8.919309 9.263575 10.706116 9.042049 7.720027 32 H 1.093349 2.820124 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624784 34 H 2.746593 1.088989 2.863067 4.224716 3.073241 35 H 2.167667 4.191980 3.541149 1.090550 2.755886 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092470 2.726263 38 H 3.224551 2.424406 2.713394 3.781109 3.754938 39 H 3.755492 3.879915 2.130492 3.635166 4.939397 40 H 5.160323 5.068084 3.424301 5.640297 6.474512 41 H 5.626250 5.705575 3.422498 5.392879 7.024642 42 H 4.988230 2.864107 3.753031 6.272154 5.569771 43 H 4.950271 5.422281 7.181828 5.813753 3.495925 44 H 6.467465 4.458351 4.880812 7.254573 7.021088 45 H 6.338478 6.921592 8.607566 6.861606 4.845859 46 H 4.583632 5.064748 6.148608 4.728549 3.726975 47 H 8.289280 8.743617 10.415966 8.629986 6.866000 48 H 7.054996 7.381904 8.513970 7.065281 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796948 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513240 4.145817 6.840022 4.232430 4.778909 22 C 6.655877 7.280909 1.367531 8.011356 8.551163 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900958 7.770104 1.475710 9.254446 9.142933 25 C 4.685393 4.171406 7.312129 5.296742 4.834340 26 C 9.124467 9.134624 2.509990 10.489721 10.501862 27 C 8.074405 7.529740 2.484105 9.380810 8.907820 28 C 10.313885 10.123489 3.780463 11.671814 11.503574 29 C 9.393271 8.695338 3.763726 10.681444 10.061751 30 C 10.435623 9.928701 4.269673 11.760284 11.305890 31 C 11.783398 11.148102 5.704806 13.093035 12.514817 32 H 2.751406 3.851861 4.310040 3.981761 4.822126 33 H 4.138311 4.472212 3.620793 5.461271 5.724145 34 H 2.923600 4.159667 4.700315 4.202385 5.157164 35 H 4.563396 3.834233 4.110421 5.585229 4.990113 36 H 3.374222 3.007341 5.356603 4.161303 3.855838 37 H 4.556249 4.632459 4.321520 5.524838 5.586082 38 H 3.997420 2.871699 4.913512 5.045306 4.186117 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414579 4.632662 7.091777 4.060845 5.146099 43 H 7.573210 8.317967 2.212405 8.918438 9.575399 44 H 5.569853 4.710411 8.037829 6.064799 5.264545 45 H 9.262240 9.535612 2.740301 10.628128 10.875714 46 H 7.297624 6.559060 2.673466 8.561851 7.928769 47 H 11.253145 11.158436 4.654718 12.618736 12.536241 48 H 9.718690 8.766117 4.630886 10.953005 10.100201 21 22 23 24 25 21 C 0.000000 22 C 6.888670 0.000000 23 C 4.793294 8.844616 0.000000 24 C 7.844286 2.537824 9.783697 0.000000 25 C 2.091393 7.716380 5.337615 8.016561 0.000000 26 C 8.970005 3.031379 11.090906 1.400558 9.219886 27 C 7.913457 3.763512 9.722091 1.400302 7.723958 28 C 10.000708 4.411472 12.189548 2.421720 10.039187 29 C 9.061460 4.946474 10.952494 2.422072 8.679492 30 C 10.042831 5.207785 12.128157 2.794146 9.795082 31 C 11.274960 6.618958 13.399875 4.229301 10.875844 32 H 4.832800 4.220995 4.847031 5.694017 5.970497 33 H 3.238772 3.841947 6.110400 4.619005 3.884619 34 H 2.644440 4.520546 5.145935 5.959107 4.136296 35 H 6.343663 4.880917 5.734603 4.919097 6.513717 36 H 6.019748 5.791725 4.337020 6.413600 6.495822 37 H 6.910567 4.656840 5.955435 5.393366 7.551930 38 H 3.704343 5.656429 5.086932 5.589528 3.184000 39 H 4.594731 7.261948 3.369083 7.390197 4.181243 40 H 4.723395 8.516571 2.161418 9.974071 6.027761 41 H 5.582943 9.420940 2.144300 9.812210 5.307585 42 H 1.080323 6.936713 4.875481 8.215110 3.150750 43 H 7.627730 1.079889 9.814902 2.942622 8.521000 44 H 3.135670 8.553269 5.900990 8.606393 1.080418 45 H 9.185476 2.744347 11.344476 2.162237 9.660123 46 H 7.223660 4.025710 8.807943 2.146646 6.914962 47 H 10.900795 5.074523 13.184995 3.404342 11.001710 48 H 9.328917 5.884773 11.093805 3.405026 8.709064 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528163 8.391181 33 H 5.758954 4.830452 6.833889 6.069191 6.967568 34 H 7.025205 6.364622 8.232643 7.674816 8.519464 35 H 6.212847 4.763096 7.164323 5.943688 7.049503 36 H 7.669943 6.423729 8.739158 7.662469 8.737033 37 H 6.492269 5.654892 7.606785 6.901508 7.786398 38 H 6.949008 5.179095 7.790950 6.255647 7.490795 39 H 8.783242 6.971793 9.664346 8.044717 9.337187 40 H 11.151322 10.208012 12.382150 11.535909 12.559328 41 H 11.193960 9.449622 12.122896 10.524916 11.819775 42 H 9.272488 8.450244 10.385343 9.655827 10.560130 43 H 2.929256 4.299328 4.257652 5.299989 5.282686 44 H 9.813500 8.163232 10.525533 8.999690 10.154557 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282037 3.310859 0.000000 34 H 9.883819 2.593222 1.778188 0.000000 35 H 8.298842 3.058448 4.284846 4.731614 0.000000 36 H 10.024764 2.492396 4.744206 4.530222 1.775857 37 H 9.105276 2.474202 4.898338 4.856635 1.774408 38 H 8.657914 4.034870 2.573321 3.479223 3.482200 39 H 10.487608 4.308072 4.508499 4.616916 3.521165 40 H 13.918798 4.511530 6.141416 4.677857 6.460475 41 H 12.965133 5.798276 6.571215 6.156887 5.546334 42 H 11.840476 4.756660 3.631751 2.540474 6.742621 43 H 6.622561 5.156266 4.672192 5.294755 5.939024 44 H 11.140174 6.907514 4.774930 5.187967 7.120485 45 H 4.583584 6.827930 6.013178 7.077849 6.644999 46 H 4.597191 5.590506 4.285660 5.829729 3.961777 47 H 2.675919 8.947396 7.748266 9.090537 8.164319 48 H 2.675821 8.060440 6.520101 8.177912 6.189071 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980637 4.816083 0.000000 39 H 3.154547 4.693007 2.392688 0.000000 40 H 4.968654 6.177932 6.022874 4.948371 0.000000 41 H 4.521346 6.287879 4.732906 2.493789 4.298143 42 H 6.245764 7.043004 4.521814 5.253146 4.320226 43 H 6.830258 5.623415 6.644910 8.319741 9.356403 44 H 7.183594 8.308031 3.707797 4.555675 6.826775 45 H 7.949656 6.654814 7.500710 9.294889 11.201951 46 H 5.632584 5.100804 4.220665 5.945028 9.441367 47 H 9.706950 8.492609 8.837144 10.725142 13.291801 48 H 7.933063 7.349343 6.311220 8.010024 11.864760 41 42 43 44 45 41 H 0.000000 42 H 6.040895 0.000000 43 H 10.464137 7.607817 0.000000 44 H 5.538048 4.166697 9.360875 0.000000 45 H 11.637432 9.366083 2.295018 10.335479 0.000000 46 H 8.426573 7.829707 4.766119 7.324116 4.295011 47 H 13.175875 11.238821 4.714299 11.498336 2.454711 48 H 10.460508 10.016825 6.315922 8.906068 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558063678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136918919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000003512 -0.000002332 2 9 0.000000402 -0.000002321 -0.000000392 3 9 -0.000000377 0.000002034 0.000000484 4 8 -0.000000279 0.000001681 0.000000625 5 7 0.000000335 -0.000000828 0.000003318 6 7 0.000000002 -0.000000458 -0.000001625 7 7 0.000000010 0.000000682 0.000004354 8 7 0.000000114 -0.000000754 0.000005701 9 7 -0.000000379 0.000001900 -0.000000605 10 6 -0.000000054 0.000000185 0.000000234 11 6 0.000000029 -0.000000356 -0.000001790 12 6 0.000000257 -0.000001329 0.000001526 13 6 -0.000000082 0.000000674 0.000000258 14 6 -0.000000271 0.000001173 -0.000003114 15 6 0.000000247 -0.000001257 -0.000001940 16 6 0.000000107 -0.000000593 -0.000000014 17 6 -0.000000447 0.000002467 0.000000604 18 6 0.000000246 -0.000001534 -0.000001867 19 6 -0.000000002 -0.000000187 0.000000002 20 6 -0.000000550 0.000002934 0.000000722 21 6 0.000000381 -0.000001804 0.000004253 22 6 0.000000543 -0.000003306 -0.000002218 23 6 -0.000000195 0.000001621 0.000000435 24 6 0.000000095 -0.000000819 -0.000001601 25 6 0.000000114 0.000000557 0.000005681 26 6 0.000000254 -0.000001748 -0.000002086 27 6 -0.000000188 0.000000857 -0.000000830 28 6 0.000000151 -0.000001121 -0.000001800 29 6 -0.000000328 0.000001611 -0.000000628 30 6 -0.000000154 0.000000586 -0.000001057 31 6 -0.000000166 0.000001432 -0.000000874 32 1 0.000000195 -0.000001412 -0.000002197 33 1 0.000000282 -0.000001523 0.000001635 34 1 0.000000497 -0.000002610 0.000001121 35 1 -0.000000452 0.000002212 -0.000002772 36 1 -0.000000394 0.000001773 -0.000003099 37 1 -0.000000224 0.000000712 -0.000004515 38 1 -0.000000277 0.000001847 0.000001954 39 1 -0.000000590 0.000003475 0.000000828 40 1 0.000000219 -0.000001200 -0.000000170 41 1 -0.000000735 0.000004311 0.000000995 42 1 0.000000570 -0.000002923 0.000003845 43 1 0.000000730 -0.000004445 -0.000002353 44 1 -0.000000155 0.000001675 0.000006708 45 1 0.000000503 -0.000003111 -0.000002675 46 1 -0.000000302 0.000001682 -0.000000478 47 1 0.000000284 -0.000001880 -0.000002222 48 1 -0.000000523 0.000002954 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001847 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 0.000000066 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 101 DE= -3.55D-11 DEPred=-3.30D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 -1 Eigenvalues --- 0.00225 0.00315 0.00444 0.00527 0.00653 Eigenvalues --- 0.00906 0.00983 0.01292 0.01499 0.01558 Eigenvalues --- 0.01738 0.01881 0.01955 0.02086 0.02105 Eigenvalues --- 0.02147 0.02164 0.02179 0.02197 0.02205 Eigenvalues --- 0.02211 0.02218 0.02229 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02312 0.02369 0.02499 Eigenvalues --- 0.02520 0.02709 0.02879 0.03473 0.03951 Eigenvalues --- 0.04983 0.05259 0.05272 0.05581 0.05611 Eigenvalues --- 0.05693 0.06081 0.06468 0.06542 0.07173 Eigenvalues --- 0.07851 0.08389 0.08575 0.09337 0.12278 Eigenvalues --- 0.14534 0.15291 0.15544 0.15908 0.15968 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16037 0.16087 0.16170 0.16510 0.17112 Eigenvalues --- 0.17550 0.19820 0.21107 0.21981 0.22238 Eigenvalues --- 0.22861 0.22972 0.23352 0.23891 0.24155 Eigenvalues --- 0.24240 0.24724 0.24888 0.24996 0.25152 Eigenvalues --- 0.25397 0.25873 0.26368 0.26659 0.27512 Eigenvalues --- 0.28745 0.29238 0.29836 0.31137 0.32217 Eigenvalues --- 0.32643 0.32724 0.34009 0.34514 0.34521 Eigenvalues --- 0.34609 0.34665 0.34889 0.35084 0.35199 Eigenvalues --- 0.35488 0.35496 0.35549 0.35649 0.35674 Eigenvalues --- 0.35745 0.35814 0.36023 0.36074 0.36259 Eigenvalues --- 0.36503 0.40226 0.41826 0.42153 0.42626 Eigenvalues --- 0.43256 0.43651 0.44299 0.46093 0.46521 Eigenvalues --- 0.46732 0.46893 0.47611 0.47827 0.47950 Eigenvalues --- 0.48444 0.49148 0.49826 0.50765 0.52379 Eigenvalues --- 0.52471 0.53534 0.55353 0.56478 0.61605 Eigenvalues --- 0.64454 0.66177 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.19230099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24986543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 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2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 -0.00000 0.00000 0.00001 0.00001 -2.84358 D6 -0.75781 0.00000 0.00000 0.00001 0.00001 -0.75780 D7 1.35526 0.00000 0.00000 0.00001 0.00001 1.35527 D8 3.03750 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02780 D11 1.05869 -0.00000 0.00000 -0.00001 -0.00001 1.05868 D12 3.12170 -0.00000 0.00000 -0.00001 -0.00001 3.12169 D13 1.97370 -0.00000 0.00000 -0.00003 -0.00003 1.97367 D14 -2.22302 -0.00000 0.00000 -0.00003 -0.00003 -2.22304 D15 -0.16001 -0.00000 0.00000 -0.00003 -0.00003 -0.16003 D16 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00001 0.00001 -3.02909 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11911 D20 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D25 3.13558 0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 -0.00001 -0.00001 -0.92187 D31 1.25000 -0.00000 0.00000 -0.00001 -0.00001 1.24998 D32 -2.98756 -0.00000 0.00000 -0.00001 -0.00001 -2.98757 D33 -2.99269 -0.00000 0.00000 -0.00001 -0.00001 -2.99271 D34 -0.82084 -0.00000 0.00000 -0.00001 -0.00001 -0.82085 D35 1.22479 -0.00000 0.00000 -0.00001 -0.00001 1.22478 D36 1.17418 -0.00000 0.00000 -0.00001 -0.00001 1.17417 D37 -2.93714 -0.00000 0.00000 -0.00001 -0.00001 -2.93716 D38 -0.89151 -0.00000 0.00000 -0.00001 -0.00001 -0.89153 D39 1.22985 -0.00000 0.00000 -0.00000 -0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96153 -0.00000 0.00000 -0.00000 -0.00000 -2.96153 D42 -2.99850 0.00000 0.00000 -0.00000 -0.00000 -2.99850 D43 1.20052 0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 -0.00000 -0.00000 -0.88825 D46 -2.97241 -0.00000 0.00000 -0.00000 -0.00000 -2.97241 D47 1.20355 -0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07215 -0.00000 0.00000 -0.00001 -0.00001 -3.07216 D49 0.06285 -0.00000 0.00000 -0.00001 -0.00001 0.06285 D50 1.14811 -0.00000 0.00000 -0.00001 -0.00001 1.14810 D51 -2.00007 -0.00000 0.00000 -0.00001 -0.00001 -2.00008 D52 -0.97060 -0.00000 0.00000 -0.00001 -0.00001 -0.97061 D53 2.16441 -0.00000 0.00000 -0.00001 -0.00001 2.16440 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98386 0.00000 0.00000 -0.00000 -0.00000 -0.98386 D56 -3.07146 0.00000 0.00000 -0.00000 -0.00000 -3.07146 D57 -1.07271 -0.00000 0.00000 -0.00000 -0.00000 -1.07271 D58 3.10805 -0.00000 0.00000 -0.00000 -0.00000 3.10805 D59 1.02045 -0.00000 0.00000 -0.00000 -0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 -0.00000 -0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 -0.00000 -0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 -0.00000 -0.00000 -1.03106 D63 1.92985 -0.00000 0.00000 -0.00001 -0.00001 1.92984 D64 -1.22260 -0.00000 0.00000 -0.00001 -0.00001 -1.22262 D65 -2.17093 -0.00000 0.00000 -0.00001 -0.00001 -2.17094 D66 0.95980 -0.00000 0.00000 -0.00001 -0.00001 0.95979 D67 -0.10488 -0.00000 0.00000 -0.00001 -0.00001 -0.10489 D68 3.02585 -0.00000 0.00000 -0.00001 -0.00001 3.02584 D69 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D70 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D71 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13265 -0.00000 0.00000 0.00000 0.00000 -3.13265 D74 0.01636 -0.00000 0.00000 0.00000 0.00000 0.01636 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92620 0.00000 0.00000 -0.00002 -0.00002 -2.92622 D90 0.21701 -0.00000 0.00000 -0.00002 -0.00002 0.21699 D91 0.23002 -0.00000 0.00000 -0.00002 -0.00002 0.23000 D92 -2.90995 -0.00000 0.00000 -0.00003 -0.00003 -2.90998 D93 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.997264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763646 -1.700262 2.596332 2 9 0 -3.549666 -1.002011 1.765910 3 9 0 -6.991682 -0.957363 -1.399749 4 8 0 -0.814808 0.237198 -1.265025 5 7 0 -2.120122 2.019278 0.700938 6 7 0 1.556026 -1.052314 0.249756 7 7 0 -1.849534 2.725945 -0.421257 8 7 0 -3.659749 3.572189 0.623199 9 7 0 8.633994 0.988733 -1.670982 10 6 0 -1.514324 -0.222070 -0.134154 11 6 0 -0.878577 -1.580380 0.289272 12 6 0 -1.368069 0.817735 1.004629 13 6 0 -2.998790 -0.433051 -0.467717 14 6 0 -0.819054 -2.561664 -0.885887 15 6 0 0.489753 -1.407733 0.898008 16 6 0 -3.943013 -0.807278 0.486951 17 6 0 -3.470911 -0.246519 -1.766914 18 6 0 2.659376 -0.983850 1.074637 19 6 0 -5.286034 -0.989793 0.207507 20 6 0 -4.810002 -0.418957 -2.100427 21 6 0 -3.204884 2.529809 1.300455 22 6 0 2.418032 -1.299644 2.383136 23 6 0 -5.695227 -0.787697 -1.101157 24 6 0 3.954500 -0.573913 0.498160 25 6 0 -2.799926 3.644696 -0.422032 26 6 0 5.152638 -0.726693 1.207164 27 6 0 3.991158 -0.017130 -0.786167 28 6 0 6.358196 -0.324409 0.655388 29 6 0 5.191291 0.386657 -1.349565 30 6 0 6.380420 0.235353 -0.627564 31 6 0 7.626710 0.651711 -1.204695 32 1 0 -1.529839 -1.997148 1.062301 33 1 0 -0.314047 1.082044 1.108810 34 1 0 -1.736545 0.429514 1.953001 35 1 0 -0.160763 -2.178911 -1.666562 36 1 0 -1.815330 -2.714728 -1.307427 37 1 0 -0.436293 -3.526738 -0.545861 38 1 0 -1.013350 1.183864 -1.365573 39 1 0 -2.758258 0.035228 -2.532144 40 1 0 -5.982870 -1.277192 0.984361 41 1 0 -5.163839 -0.271717 -3.113472 42 1 0 -3.614413 2.120737 2.212619 43 1 0 3.102983 -1.306413 3.217976 44 1 0 -2.867349 4.390612 -1.200727 45 1 0 5.153026 -1.174089 2.194802 46 1 0 3.064980 0.097287 -1.336597 47 1 0 7.281097 -0.447509 1.210427 48 1 0 5.211043 0.819401 -2.343314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755894 4.676630 0.000000 4 O 4.599494 4.266339 6.292765 0.000000 5 N 5.073817 3.507983 6.083205 2.957138 0.000000 6 N 2.560102 5.326288 8.705929 3.094876 4.811684 7 N 5.960358 4.644545 6.400460 2.824263 1.353484 8 N 7.159498 4.716059 5.975863 4.772969 2.188156 9 N 9.347889 12.814712 15.748734 9.487332 11.060698 10 C 3.850942 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106395 6.372676 2.392383 3.829940 12 C 3.663064 2.941154 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920817 4.113489 6.398373 2.824428 5.019544 15 C 1.744963 4.151478 7.839286 3.014364 4.312156 16 C 5.234458 1.352176 3.588390 3.734436 3.370184 17 C 6.251621 3.613560 3.610532 2.746044 3.612307 18 C 2.534284 6.247430 9.963243 4.362904 5.657033 19 C 6.542926 2.333184 2.343834 4.864742 4.395564 20 C 7.400463 4.108158 2.353839 4.134007 4.585640 21 C 5.943234 3.579005 5.813029 4.189297 1.340437 22 C 1.715500 6.006910 10.147419 5.110990 5.868550 23 C 7.498083 3.587400 1.341171 4.989564 4.889584 24 C 3.981525 7.622530 11.116114 5.149080 6.608085 25 C 7.097756 5.190480 6.301246 4.032663 2.089301 26 C 4.705409 8.724568 12.423112 6.530790 7.790357 27 C 4.969010 8.021665 11.040077 4.836455 6.611065 28 C 6.079410 9.992904 13.521963 7.446837 8.796410 29 C 6.287239 9.382905 12.256988 6.008554 7.767032 30 C 6.759309 10.289139 13.447377 7.223411 8.786724 31 C 8.190313 11.682065 14.707976 8.451904 10.025089 32 H 2.775152 2.359039 6.080673 3.304545 4.075622 33 H 3.333972 3.904394 7.419087 2.568972 2.075253 34 H 3.346756 2.317687 6.385987 3.352949 2.059646 35 H 4.388155 4.965040 6.944410 2.535073 5.202782 36 H 4.787441 3.922591 5.467310 3.117163 5.151431 37 H 3.827434 4.627270 7.092527 3.850673 5.928582 38 H 5.212734 4.584444 6.350313 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328815 3.846621 40 H 6.949310 2.570413 2.608443 5.836263 5.086046 41 H 8.353304 5.191075 2.597685 4.752875 5.390974 42 H 5.823630 3.155201 5.824934 4.845566 2.127998 43 H 2.452357 6.816076 11.106192 6.150538 6.684050 44 H 8.043664 6.192485 6.756521 4.633347 3.130160 45 H 4.439002 8.714952 12.667348 7.041106 8.082568 46 H 4.898495 7.388338 10.112009 3.882970 5.893291 47 H 6.779918 10.859164 14.518443 8.493548 9.732807 48 H 7.108316 9.846486 12.367445 6.149191 8.028272 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980673 2.254749 0.000000 9 N 7.612669 10.699723 12.770028 0.000000 10 C 3.203708 2.980870 4.424119 10.335195 0.000000 11 C 2.491527 4.471247 5.864759 10.046489 1.558355 12 C 3.552077 2.430273 3.603373 10.355163 1.549004 13 C 4.652376 3.361875 4.203440 11.780958 1.536038 14 C 3.034605 5.407086 6.926113 10.128267 2.553861 15 C 1.297494 4.929505 6.487951 8.869690 2.547054 16 C 5.509604 4.206086 4.390732 12.886560 2.574251 17 C 5.475980 3.643515 4.508972 12.168146 2.548477 18 C 1.379310 6.027482 7.803372 6.864806 4.411491 19 C 6.842476 5.100155 4.860996 14.184867 3.864185 20 C 6.815484 4.634047 4.966937 13.524313 3.842719 21 C 6.049945 2.199939 1.323682 12.302983 3.533968 22 C 2.314203 6.502469 7.985709 7.765998 4.791799 23 C 7.380763 5.253313 5.111280 14.450155 4.328392 24 C 2.458302 6.739526 8.670789 5.389314 5.516489 25 C 6.441080 1.321873 1.355382 11.804598 4.085037 26 C 3.736077 7.975141 9.822401 4.831795 6.819249 27 C 2.841585 6.463072 8.567724 4.832244 5.547743 28 C 4.873933 8.822169 10.749127 3.509358 7.912675 29 C 4.224170 7.477115 9.611468 3.509702 6.842007 30 C 5.069768 8.601032 10.653819 2.595168 7.923363 31 C 6.470883 9.732185 11.800615 1.160012 9.244893 32 H 3.327988 4.960923 5.978866 10.940284 2.140712 33 H 2.964900 2.720521 4.198852 9.370346 2.164795 34 H 3.992228 3.305066 3.917077 10.999730 2.197762 35 H 2.808712 5.334825 7.110630 9.347819 2.830129 36 H 4.068719 5.512476 6.830411 11.092166 2.771374 37 H 3.274923 6.411616 7.883662 10.194384 3.500355 38 H 3.769811 1.992222 4.082001 9.654149 1.934947 39 H 5.247357 3.538585 4.824828 11.464474 2.713656 40 H 7.577939 5.923287 5.389232 15.027906 4.725702 41 H 7.554947 5.217147 5.567819 13.930173 4.711450 42 H 6.376089 3.227751 2.152911 12.899118 3.925106 43 H 3.356780 7.350603 8.733165 7.730568 5.807935 44 H 7.162094 2.101104 2.150446 12.003117 4.923930 45 H 4.091019 8.431481 10.132230 5.633758 7.126285 46 H 2.472861 5.648021 7.819061 5.649815 4.745301 47 H 5.836532 9.803143 11.670686 3.492225 8.900458 48 H 4.856591 7.561809 9.750332 3.492463 7.155111 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075241 0.000000 15 C 1.507546 2.900962 3.871064 2.495359 0.000000 16 C 3.166628 3.088526 1.393913 3.836884 4.492097 17 C 3.567532 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412587 5.890422 4.293323 2.217687 19 C 4.447602 4.387825 2.448954 4.860062 5.831911 20 C 4.745068 4.797675 2.438531 4.689773 6.168930 21 C 4.829891 2.528359 3.456507 6.032858 5.414475 22 C 3.915445 4.551718 6.182257 4.770528 2.436298 23 C 5.075604 5.073070 2.792453 5.193300 6.529555 24 C 4.941178 5.524757 7.021467 5.352901 3.586029 25 C 5.612393 3.475239 4.082849 6.531303 6.171834 26 C 6.160102 6.704171 8.326897 6.588557 4.722487 27 C 5.226340 5.711853 7.009548 5.442677 4.126748 28 C 7.354073 7.818033 9.424773 7.674227 5.972527 29 C 6.587740 6.982354 8.278104 6.710577 5.511431 30 C 7.538601 7.939919 9.404355 7.728031 6.302940 31 C 8.919308 9.263624 10.706123 9.042031 7.720027 32 H 1.093349 2.820117 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746594 1.088989 2.863067 4.224715 3.073254 35 H 2.167668 4.191986 3.541138 1.090550 2.755886 36 H 2.171105 4.245461 2.704023 1.092561 3.447548 37 H 2.163648 4.706026 4.017885 1.092470 2.726262 38 H 3.224550 2.424404 2.713398 3.781115 3.754929 39 H 3.755499 3.879910 2.130493 3.635178 4.939398 40 H 5.160318 5.068088 3.424301 5.640274 6.474515 41 H 5.626255 5.705571 3.422498 5.392880 7.024643 42 H 4.988219 2.864107 3.753002 6.272133 5.569783 43 H 4.950271 5.422289 7.181833 5.813753 3.495924 44 H 6.467462 4.458350 4.880810 7.254569 7.021084 45 H 6.338481 6.921601 8.607569 6.861614 4.845862 46 H 4.583629 5.064811 6.148618 4.728517 3.726974 47 H 8.289282 8.743642 10.415970 8.629984 6.866002 48 H 7.054993 7.381968 8.513980 7.065250 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796947 0.000000 19 C 1.383873 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513228 4.145783 6.840053 4.232413 4.778872 22 C 6.655888 7.280909 1.367531 8.011367 8.551165 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900968 7.770101 1.475710 9.254453 9.142930 25 C 4.685399 4.171388 7.312142 5.296748 4.834324 26 C 9.124476 9.134621 2.509990 10.489729 10.501860 27 C 8.074418 7.529738 2.484106 9.380818 8.907815 28 C 10.313896 10.123486 3.780464 11.671822 11.503570 29 C 9.393284 8.695334 3.763727 10.681453 10.061744 30 C 10.435636 9.928698 4.269674 11.760292 11.305883 31 C 11.783412 11.148098 5.704807 13.093044 12.514810 32 H 2.751405 3.851872 4.310040 3.981763 4.822137 33 H 4.138314 4.472209 3.620818 5.461274 5.724143 34 H 2.923603 4.159665 4.700345 4.202387 5.157161 35 H 4.563378 3.834226 4.110417 5.585208 4.990101 36 H 3.374195 3.007346 5.356599 4.161275 3.855837 37 H 4.556232 4.632463 4.321511 5.524821 5.586082 38 H 3.997426 2.871702 4.913504 5.045314 4.186121 39 H 3.350879 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414554 4.632621 7.091818 4.060811 5.146051 43 H 7.573223 8.317968 2.212405 8.918452 9.575402 44 H 5.569862 4.710397 8.037836 6.064810 5.264534 45 H 9.262248 9.535610 2.740301 10.628136 10.875714 46 H 7.297639 6.559058 2.673466 8.561859 7.928763 47 H 11.253155 11.158433 4.654719 12.618744 12.536237 48 H 9.718705 8.766113 4.630887 10.953013 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888693 0.000000 23 C 4.793265 8.844623 0.000000 24 C 7.844332 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337611 8.016588 0.000000 26 C 8.970044 3.031378 11.090908 1.400558 9.219902 27 C 7.913527 3.763515 9.722091 1.400302 7.724013 28 C 10.000759 4.411472 12.189549 2.421720 10.039215 29 C 9.061538 4.946477 10.952493 2.422072 8.679556 30 C 10.042900 5.207787 12.128156 2.794146 9.795132 31 C 11.275037 6.618961 13.399874 4.229302 10.875902 32 H 4.832787 4.220996 4.847038 5.694017 5.970491 33 H 3.238779 3.841953 6.110400 4.619046 3.884618 34 H 2.644442 4.520566 5.145935 5.959146 4.136297 35 H 6.343651 4.880917 5.734584 4.919088 6.513712 36 H 6.019724 5.791724 4.337003 6.413592 6.495816 37 H 6.910553 4.656839 5.955425 5.393349 7.551924 38 H 3.704334 5.656414 5.086938 5.589528 3.183994 39 H 4.594695 7.261944 3.369083 7.390190 4.181216 40 H 4.723386 8.516585 2.161418 9.974082 6.027773 41 H 5.582903 9.420940 2.144300 9.812203 5.307563 42 H 1.080323 6.936748 4.875437 8.215166 3.150750 43 H 7.627757 1.079889 9.814911 2.942624 8.521002 44 H 3.135670 8.553265 5.900991 8.606413 1.080418 45 H 9.185498 2.744344 11.344480 2.162237 9.660122 46 H 7.223738 4.025714 8.807943 2.146646 6.915031 47 H 10.900840 5.074522 13.184996 3.404343 11.001731 48 H 9.329007 5.884776 11.093802 3.405026 8.709147 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528161 8.391180 33 H 5.758980 4.830518 6.833925 6.069260 6.967623 34 H 7.025235 6.364677 8.232681 7.674874 8.519515 35 H 6.212847 4.763070 7.164318 5.943661 7.049486 36 H 7.669942 6.423709 8.739153 7.662447 8.737019 37 H 6.492264 5.654858 7.606773 6.901471 7.786371 38 H 6.949001 5.179112 7.790948 6.255667 7.490806 39 H 8.783235 6.971785 9.664338 8.044708 9.337179 40 H 11.151333 10.208024 12.382162 11.535921 12.559340 41 H 11.193954 9.449610 12.122887 10.524902 11.819762 42 H 9.272538 8.450319 10.385405 9.655910 10.560208 43 H 2.929254 4.299333 4.257652 5.299995 5.282690 44 H 9.813508 8.163281 10.525553 8.999750 10.154601 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282096 3.310851 0.000000 34 H 9.883873 2.593214 1.778188 0.000000 35 H 8.298823 3.058448 4.284859 4.731618 0.000000 36 H 10.024748 2.492396 4.744209 4.530215 1.775857 37 H 9.105246 2.474202 4.898342 4.856634 1.774408 38 H 8.657927 4.034869 2.573317 3.479222 3.482206 39 H 10.487598 4.308085 4.508496 4.616912 3.521168 40 H 13.918810 4.511529 6.141419 4.677860 6.460451 41 H 12.965118 5.798289 6.571211 6.156884 5.546325 42 H 11.840562 4.756643 3.631761 2.540477 6.742605 43 H 6.622565 5.156267 4.672195 5.294775 5.939024 44 H 11.140227 6.907511 4.774928 5.187968 7.120481 45 H 4.583584 6.827933 6.013186 7.077867 6.645009 46 H 4.597191 5.590503 4.285742 5.829792 3.961738 47 H 2.675920 8.947397 7.748295 9.090569 8.164318 48 H 2.675821 8.060437 6.520181 8.177977 6.189036 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816087 0.000000 39 H 3.154568 4.693020 2.392688 0.000000 40 H 4.968621 6.177908 6.022882 4.948371 0.000000 41 H 4.521352 6.287884 4.732909 2.493788 4.298143 42 H 6.245730 7.042984 4.521804 5.253106 4.320200 43 H 6.830258 5.623414 6.644893 8.319737 9.356421 44 H 7.183591 8.308027 3.707791 4.555649 6.826792 45 H 7.949664 6.654824 7.500694 9.294884 11.201962 46 H 5.632557 5.100758 4.220695 5.945021 9.441378 47 H 9.706948 8.492603 8.837138 10.725135 13.291813 48 H 7.933035 7.349297 6.311250 8.010015 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040845 0.000000 43 H 10.464138 7.607858 0.000000 44 H 5.538030 4.166698 9.360871 0.000000 45 H 11.637429 9.366118 2.295010 10.335469 0.000000 46 H 8.426560 7.829787 4.766126 7.324181 4.295011 47 H 13.175866 11.238879 4.714298 11.498349 2.454710 48 H 10.460490 10.016919 6.315929 8.906148 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551671349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130526294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000513 -0.000003542 -0.000002363 2 9 0.000000385 -0.000002295 -0.000000333 3 9 -0.000000379 0.000002056 0.000000489 4 8 -0.000000328 0.000001662 0.000000668 5 7 0.000000053 -0.000000960 0.000003263 6 7 0.000000040 -0.000000457 -0.000001587 7 7 -0.000000098 0.000000477 0.000004227 8 7 0.000000383 -0.000000752 0.000005806 9 7 -0.000000456 0.000001943 -0.000000543 10 6 -0.000000002 0.000000128 0.000000206 11 6 -0.000000001 -0.000000321 -0.000001814 12 6 0.000000364 -0.000001345 0.000001494 13 6 -0.000000164 0.000000718 0.000000217 14 6 -0.000000266 0.000001169 -0.000003153 15 6 0.000000245 -0.000001222 -0.000001937 16 6 0.000000219 -0.000000519 -0.000000026 17 6 -0.000000392 0.000002475 0.000000666 18 6 0.000000214 -0.000001543 -0.000001844 19 6 -0.000000062 -0.000000153 -0.000000016 20 6 -0.000000479 0.000002922 0.000000702 21 6 0.000000526 -0.000001676 0.000004273 22 6 0.000000578 -0.000003337 -0.000002207 23 6 -0.000000243 0.000001602 0.000000475 24 6 0.000000130 -0.000000816 -0.000001604 25 6 -0.000000024 0.000000666 0.000005715 26 6 0.000000266 -0.000001834 -0.000002166 27 6 -0.000000186 0.000000950 -0.000000810 28 6 0.000000076 -0.000001081 -0.000001879 29 6 -0.000000280 0.000001588 -0.000000531 30 6 -0.000000157 0.000000623 -0.000001040 31 6 -0.000000122 0.000001393 -0.000000939 32 1 0.000000206 -0.000001443 -0.000002169 33 1 0.000000332 -0.000001519 0.000001686 34 1 0.000000444 -0.000002630 0.000001114 35 1 -0.000000450 0.000002218 -0.000002765 36 1 -0.000000374 0.000001761 -0.000003093 37 1 -0.000000204 0.000000707 -0.000004536 38 1 -0.000000281 0.000001853 0.000001944 39 1 -0.000000591 0.000003430 0.000000819 40 1 0.000000222 -0.000001174 -0.000000159 41 1 -0.000000743 0.000004298 0.000000995 42 1 0.000000561 -0.000002883 0.000003813 43 1 0.000000753 -0.000004421 -0.000002387 44 1 -0.000000166 0.000001675 0.000006705 45 1 0.000000485 -0.000003168 -0.000002650 46 1 -0.000000331 0.000001665 -0.000000487 47 1 0.000000303 -0.000001874 -0.000002222 48 1 -0.000000519 0.000002990 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000039 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 102 DE= 2.36D-11 DEPred=-3.00D-11 R=-7.89D-01 Trust test=-7.89D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00311 0.00371 0.00506 0.00635 Eigenvalues --- 0.00899 0.00980 0.01231 0.01499 0.01553 Eigenvalues --- 0.01741 0.01882 0.01952 0.02073 0.02105 Eigenvalues --- 0.02148 0.02164 0.02176 0.02198 0.02204 Eigenvalues --- 0.02211 0.02218 0.02231 0.02251 0.02262 Eigenvalues --- 0.02275 0.02286 0.02308 0.02359 0.02500 Eigenvalues --- 0.02521 0.02702 0.02860 0.03480 0.03947 Eigenvalues --- 0.04980 0.05248 0.05273 0.05574 0.05611 Eigenvalues --- 0.05692 0.06093 0.06478 0.06544 0.07128 Eigenvalues --- 0.07863 0.08451 0.08571 0.09345 0.12277 Eigenvalues --- 0.14594 0.15354 0.15439 0.15935 0.15969 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16037 0.16096 0.16177 0.16494 0.17103 Eigenvalues --- 0.17556 0.19896 0.21217 0.21990 0.22212 Eigenvalues --- 0.22863 0.23023 0.23336 0.23899 0.24150 Eigenvalues --- 0.24237 0.24707 0.24880 0.25006 0.25140 Eigenvalues --- 0.25443 0.25881 0.26389 0.26647 0.27463 Eigenvalues --- 0.28854 0.29203 0.29836 0.31234 0.32202 Eigenvalues --- 0.32606 0.32813 0.33865 0.34518 0.34523 Eigenvalues --- 0.34622 0.34667 0.34859 0.35098 0.35160 Eigenvalues --- 0.35483 0.35490 0.35558 0.35649 0.35670 Eigenvalues --- 0.35737 0.35817 0.36022 0.36079 0.36263 Eigenvalues --- 0.36527 0.40168 0.41848 0.42138 0.42626 Eigenvalues --- 0.43191 0.43669 0.44271 0.46104 0.46502 Eigenvalues --- 0.46594 0.46865 0.47599 0.47834 0.47937 Eigenvalues --- 0.48437 0.49138 0.49922 0.50722 0.52331 Eigenvalues --- 0.52463 0.53551 0.55370 0.56439 0.61479 Eigenvalues --- 0.64402 0.66179 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.62918593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57959 0.42041 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 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 0.00000 1.89211 A36 1.98580 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.055477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700268 2.596331 2 9 0 -3.549663 -1.002003 1.765914 3 9 0 -6.991687 -0.957360 -1.399739 4 8 0 -0.814811 0.237189 -1.265032 5 7 0 -2.120117 2.019277 0.700929 6 7 0 1.556025 -1.052316 0.249756 7 7 0 -1.849532 2.725939 -0.421270 8 7 0 -3.659734 3.572197 0.623195 9 7 0 8.633990 0.988748 -1.670972 10 6 0 -1.514324 -0.222074 -0.134158 11 6 0 -0.878578 -1.580384 0.289270 12 6 0 -1.368065 0.817734 1.004622 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819055 -2.561670 -0.885888 15 6 0 0.489752 -1.407737 0.898006 16 6 0 -3.943013 -0.807274 0.486955 17 6 0 -3.470914 -0.246526 -1.766914 18 6 0 2.659374 -0.983853 1.074637 19 6 0 -5.286035 -0.989788 0.207514 20 6 0 -4.810007 -0.418962 -2.100423 21 6 0 -3.204871 2.529817 1.300451 22 6 0 2.418030 -1.299649 2.383136 23 6 0 -5.695230 -0.787697 -1.101149 24 6 0 3.954498 -0.573913 0.498162 25 6 0 -2.799918 3.644696 -0.422042 26 6 0 5.152637 -0.726707 1.207159 27 6 0 3.991153 -0.017112 -0.786157 28 6 0 6.358195 -0.324419 0.655386 29 6 0 5.191286 0.386679 -1.349553 30 6 0 6.380417 0.235362 -0.627558 31 6 0 7.626706 0.651723 -1.204687 32 1 0 -1.529841 -1.997151 1.062300 33 1 0 -0.314042 1.082040 1.108800 34 1 0 -1.736541 0.429516 1.952995 35 1 0 -0.160765 -2.178918 -1.666563 36 1 0 -1.815331 -2.714735 -1.307426 37 1 0 -0.436294 -3.526743 -0.545861 38 1 0 -1.013351 1.183855 -1.365582 39 1 0 -2.758262 0.035216 -2.532146 40 1 0 -5.982869 -1.277182 0.984371 41 1 0 -5.163846 -0.271725 -3.113468 42 1 0 -3.614396 2.120750 2.212619 43 1 0 3.102981 -1.306418 3.217976 44 1 0 -2.867342 4.390610 -1.200738 45 1 0 5.153026 -1.174117 2.194792 46 1 0 3.064974 0.097316 -1.336584 47 1 0 7.281097 -0.447529 1.210420 48 1 0 5.211036 0.819437 -2.343297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755892 4.676631 0.000000 4 O 4.599498 4.266339 6.292765 0.000000 5 N 5.073819 3.507981 6.083204 2.957138 0.000000 6 N 2.560102 5.326285 8.705930 3.094877 4.811680 7 N 5.960362 4.644543 6.400457 2.824262 1.353484 8 N 7.159499 4.716061 5.975873 4.772973 2.188156 9 N 9.347889 12.814706 15.748736 9.487332 11.060683 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106396 6.372677 2.392383 3.829941 12 C 3.663067 2.941152 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920816 4.113494 6.398377 2.824426 5.019544 15 C 1.744963 4.151477 7.839285 3.014366 4.312155 16 C 5.234456 1.352176 3.588391 3.734436 3.370183 17 C 6.251620 3.613560 3.610532 2.746043 3.612307 18 C 2.534284 6.247426 9.963243 4.362906 5.657029 19 C 6.542923 2.333184 2.343834 4.864742 4.395562 20 C 7.400461 4.108158 2.353839 4.134006 4.585640 21 C 5.943235 3.579007 5.813037 4.189300 1.340436 22 C 1.715500 6.006906 10.147417 5.110994 5.868549 23 C 7.498080 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622525 11.116115 5.149081 6.608078 25 C 7.097759 5.190480 6.301249 4.032665 2.089301 26 C 4.705409 8.724564 12.423112 6.530793 7.790356 27 C 4.969009 8.021657 11.040078 4.836453 6.611046 28 C 6.079410 9.992900 13.521963 7.446839 8.796406 29 C 6.287238 9.382898 12.256989 6.008552 7.767012 30 C 6.759309 10.289133 13.447379 7.223411 8.786712 31 C 8.190313 11.682059 14.707977 8.451904 10.025075 32 H 2.775151 2.359041 6.080671 3.304545 4.075624 33 H 3.333976 3.904392 7.419087 2.568973 2.075253 34 H 3.346758 2.317684 6.385985 3.352949 2.059646 35 H 4.388155 4.965044 6.944415 2.535070 5.202780 36 H 4.787439 3.922598 5.467316 3.117161 5.151432 37 H 3.827431 4.627276 7.092532 3.850672 5.928582 38 H 5.212738 4.584444 6.350312 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328814 3.846622 40 H 6.949306 2.570413 2.608444 5.836263 5.086044 41 H 8.353303 5.191075 2.597685 4.752875 5.390974 42 H 5.823629 3.155206 5.824944 4.845569 2.127998 43 H 2.452358 6.816071 11.106189 6.150542 6.684050 44 H 8.043668 6.192485 6.756523 4.633349 3.130160 45 H 4.439002 8.714950 12.667347 7.041111 8.082574 46 H 4.898494 7.388330 10.112010 3.882964 5.893264 47 H 6.779918 10.859161 14.518444 8.493552 9.732807 48 H 7.108315 9.846477 12.367448 6.149187 8.028246 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980668 2.254749 0.000000 9 N 7.612669 10.699711 12.770006 0.000000 10 C 3.203706 2.980869 4.424123 10.335191 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552072 2.430273 3.603374 10.355151 1.549004 13 C 4.652375 3.361873 4.203447 11.780956 1.536038 14 C 3.034607 5.407084 6.926118 10.128272 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547054 16 C 5.509603 4.206083 4.390738 12.886557 2.574251 17 C 5.475981 3.643513 4.508982 12.168148 2.548477 18 C 1.379310 6.027481 7.803365 6.864806 4.411490 19 C 6.842476 5.100152 4.861003 14.184866 3.864185 20 C 6.815485 4.634045 4.966948 13.524316 3.842718 21 C 6.049940 2.199939 1.323682 12.302962 3.533972 22 C 2.314203 6.502471 7.985705 7.765997 4.791800 23 C 7.380763 5.253310 5.111290 14.450156 4.328392 24 C 2.458302 6.739520 8.670778 5.389314 5.516487 25 C 6.441077 1.321873 1.355381 11.804581 4.085039 26 C 3.736076 7.975144 9.822396 4.831795 6.819249 27 C 2.841587 6.463054 8.567700 4.832244 5.547738 28 C 4.873932 8.822168 10.749119 3.509358 7.912674 29 C 4.224171 7.477096 9.611442 3.509702 6.842001 30 C 5.069768 8.601022 10.653801 2.595168 7.923360 31 C 6.470883 9.732173 11.800595 1.160012 9.244890 32 H 3.327988 4.960923 5.978871 10.940284 2.140712 33 H 2.964893 2.720523 4.198850 9.370332 2.164795 34 H 3.992222 3.305066 3.917076 10.999717 2.197761 35 H 2.808714 5.334821 7.110633 9.347826 2.830128 36 H 4.068721 5.512474 6.830420 11.092172 2.771375 37 H 3.274924 6.411615 7.883668 10.194390 3.500355 38 H 3.769811 1.992221 4.082003 9.654146 1.934947 39 H 5.247359 3.538584 4.824838 11.464478 2.713655 40 H 7.577938 5.923284 5.389238 15.027903 4.725701 41 H 7.554949 5.217145 5.567831 13.930178 4.711450 42 H 6.376083 3.227751 2.152911 12.899096 3.925110 43 H 3.356780 7.350605 8.733160 7.730566 5.807935 44 H 7.162091 2.101104 2.150446 12.003100 4.923932 45 H 4.091017 8.431491 10.132233 5.633758 7.126286 46 H 2.472863 5.647993 7.819030 5.649815 4.745293 47 H 5.836531 9.803147 11.670682 3.492225 8.900458 48 H 4.856593 7.561783 9.750299 3.492463 7.155104 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836888 4.492096 17 C 3.567531 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412582 5.890421 4.293324 2.217687 19 C 4.447602 4.387824 2.448954 4.860067 5.831910 20 C 4.745068 4.797675 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456514 6.032863 5.414474 22 C 3.915445 4.551717 6.182256 4.770527 2.436298 23 C 5.075605 5.073070 2.792453 5.193304 6.529554 24 C 4.941178 5.524750 7.021466 5.352904 3.586029 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160101 6.704169 8.326897 6.588554 4.722486 27 C 5.226342 5.711837 7.009545 5.442686 4.126749 28 C 7.354072 7.818029 9.424773 7.674226 5.972526 29 C 6.587741 6.982338 8.278101 6.710585 5.511432 30 C 7.538601 7.939908 9.404353 7.728034 6.302940 31 C 8.919309 9.263613 10.706122 9.042036 7.720027 32 H 1.093349 2.820119 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073252 35 H 2.167668 4.191984 3.541139 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726261 38 H 3.224550 2.424404 2.713398 3.781113 3.754931 39 H 3.755498 3.879911 2.130493 3.635176 4.939398 40 H 5.160318 5.068086 3.424301 5.640280 6.474514 41 H 5.626254 5.705570 3.422498 5.392881 7.024644 42 H 4.988223 2.864108 3.753010 6.272139 5.569781 43 H 4.950271 5.422288 7.181832 5.813753 3.495924 44 H 6.467463 4.458350 4.880812 7.254571 7.021085 45 H 6.338479 6.921604 8.607569 6.861607 4.845860 46 H 4.583632 5.064788 6.148615 4.728532 3.726975 47 H 8.289280 8.743641 10.415970 8.629980 6.866001 48 H 7.054995 7.381947 8.513976 7.065262 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796947 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145791 6.840046 4.232419 4.778881 22 C 6.655885 7.280910 1.367531 8.011365 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900966 7.770102 1.475710 9.254451 9.142931 25 C 4.685401 4.171393 7.312139 5.296750 4.834329 26 C 9.124475 9.134622 2.509990 10.489727 10.501861 27 C 8.074414 7.529739 2.484105 9.380816 8.907817 28 C 10.313894 10.123487 3.780463 11.671821 11.503571 29 C 9.393280 8.695336 3.763727 10.681450 10.061746 30 C 10.435633 9.928699 4.269674 11.760290 11.305886 31 C 11.783409 11.148100 5.704807 13.093042 12.514813 32 H 2.751405 3.851870 4.310040 3.981763 4.822135 33 H 4.138312 4.472210 3.620813 5.461273 5.724143 34 H 2.923601 4.159664 4.700339 4.202384 5.157160 35 H 4.563381 3.834228 4.110419 5.585212 4.990103 36 H 3.374202 3.007347 5.356600 4.161282 3.855839 37 H 4.556237 4.632464 4.321512 5.524826 5.586084 38 H 3.997425 2.871702 4.913506 5.045313 4.186121 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414562 4.632630 7.091809 4.060821 5.146062 43 H 7.573219 8.317968 2.212405 8.918449 9.575402 44 H 5.569863 4.710401 8.037833 6.064811 5.264538 45 H 9.262247 9.535611 2.740301 10.628135 10.875714 46 H 7.297633 6.559058 2.673466 8.561856 7.928765 47 H 11.253153 11.158435 4.654718 12.618743 12.536239 48 H 9.718700 8.766114 4.630887 10.953010 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793273 8.844622 0.000000 24 C 7.844321 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337614 8.016581 0.000000 26 C 8.970039 3.031379 11.090908 1.400558 9.219902 27 C 7.913504 3.763513 9.722091 1.400302 7.723993 28 C 10.000750 4.411473 12.189549 2.421720 10.039211 29 C 9.061513 4.946475 10.952493 2.422072 8.679533 30 C 10.042882 5.207787 12.128157 2.794146 9.795118 31 C 11.275017 6.618960 13.399875 4.229302 10.875886 32 H 4.832792 4.220995 4.847037 5.694016 5.970494 33 H 3.238777 3.841952 6.110399 4.619036 3.884618 34 H 2.644442 4.520563 5.145933 5.959138 4.136297 35 H 6.343654 4.880918 5.734588 4.919091 6.513712 36 H 6.019731 5.791724 4.337008 6.413594 6.495820 37 H 6.910558 4.656837 5.955429 5.393351 7.551926 38 H 3.704336 5.656417 5.086937 5.589527 3.183995 39 H 4.594702 7.261946 3.369083 7.390193 4.181222 40 H 4.723391 8.516581 2.161418 9.974079 6.027774 41 H 5.582911 9.420941 2.144300 9.812205 5.307569 42 H 1.080323 6.936741 4.875448 8.215153 3.150750 43 H 7.627752 1.079889 9.814909 2.942623 8.521001 44 H 3.135670 8.553266 5.900994 8.606407 1.080418 45 H 9.185500 2.744346 11.344480 2.162237 9.660129 46 H 7.223709 4.025712 8.807943 2.146646 6.915002 47 H 10.900836 5.074523 13.184997 3.404342 11.001731 48 H 9.328976 5.884775 11.093803 3.405026 8.709116 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073705 7.528162 8.391180 33 H 5.758978 4.830498 6.833920 6.069240 6.967610 34 H 7.025232 6.364661 8.232676 7.674858 8.519504 35 H 6.212844 4.763081 7.164318 5.943672 7.049491 36 H 7.669940 6.423718 8.739152 7.662456 8.737023 37 H 6.492259 5.654869 7.606770 6.901482 7.786376 38 H 6.949004 5.179104 7.790950 6.255660 7.490803 39 H 8.783237 6.971788 9.664341 8.044711 9.337182 40 H 11.151330 10.208020 12.382159 11.535918 12.559337 41 H 11.193956 9.449614 12.122890 10.524906 11.819767 42 H 9.272531 8.450296 10.385394 9.655886 10.560189 43 H 2.929255 4.299330 4.257653 5.299992 5.282689 44 H 9.813509 8.163262 10.525551 8.999727 10.154588 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282082 3.310853 0.000000 34 H 9.883862 2.593217 1.778188 0.000000 35 H 8.298829 3.058448 4.284856 4.731617 0.000000 36 H 10.024753 2.492395 4.744209 4.530217 1.775857 37 H 9.105251 2.474203 4.898340 4.856635 1.774408 38 H 8.657924 4.034870 2.573319 3.479222 3.482203 39 H 10.487602 4.308083 4.508496 4.616911 3.521167 40 H 13.918807 4.511529 6.141418 4.677858 6.460455 41 H 12.965123 5.798286 6.571212 6.156883 5.546327 42 H 11.840541 4.756649 3.631758 2.540476 6.742609 43 H 6.622564 5.156267 4.672195 5.294772 5.939024 44 H 11.140212 6.907513 4.774928 5.187968 7.120481 45 H 4.583584 6.827930 6.013191 7.077869 6.645003 46 H 4.597191 5.590505 4.285713 5.829770 3.961756 47 H 2.675920 8.947395 7.748293 9.090567 8.164315 48 H 2.675821 8.060439 6.520156 8.177957 6.189051 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816086 0.000000 39 H 3.154566 4.693019 2.392688 0.000000 40 H 4.968628 6.177915 6.022881 4.948371 0.000000 41 H 4.521353 6.287885 4.732909 2.493789 4.298143 42 H 6.245740 7.042991 4.521806 5.253114 4.320208 43 H 6.830257 5.623413 6.644897 8.319739 9.356416 44 H 7.183594 8.308029 3.707793 4.555655 6.826792 45 H 7.949657 6.654812 7.500701 9.294886 11.201960 46 H 5.632571 5.100777 4.220681 5.945023 9.441374 47 H 9.706945 8.492597 8.837142 10.725137 13.291810 48 H 7.933047 7.349313 6.311238 8.010018 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040855 0.000000 43 H 10.464138 7.607850 0.000000 44 H 5.538035 4.166697 9.360871 0.000000 45 H 11.637430 9.366118 2.295015 10.335478 0.000000 46 H 8.426564 7.829758 4.766122 7.324152 4.295011 47 H 13.175869 11.238872 4.714299 11.498351 2.454710 48 H 10.460496 10.016888 6.315925 8.906116 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552755914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131610983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003533 -0.000002351 2 9 0.000000390 -0.000002301 -0.000000360 3 9 -0.000000325 0.000002054 0.000000513 4 8 -0.000000272 0.000001692 0.000000673 5 7 0.000000207 -0.000000952 0.000003298 6 7 0.000000012 -0.000000428 -0.000001680 7 7 0.000000018 0.000000609 0.000004325 8 7 0.000000223 -0.000000813 0.000005784 9 7 -0.000000312 0.000001976 -0.000000642 10 6 -0.000000039 0.000000193 0.000000171 11 6 0.000000013 -0.000000376 -0.000001808 12 6 0.000000283 -0.000001304 0.000001572 13 6 -0.000000151 0.000000692 0.000000206 14 6 -0.000000276 0.000001168 -0.000003153 15 6 0.000000195 -0.000001240 -0.000001887 16 6 0.000000100 -0.000000565 -0.000000047 17 6 -0.000000384 0.000002450 0.000000673 18 6 0.000000179 -0.000001572 -0.000001827 19 6 0.000000077 -0.000000170 0.000000091 20 6 -0.000000493 0.000002933 0.000000702 21 6 0.000000467 -0.000001725 0.000004300 22 6 0.000000544 -0.000003327 -0.000002149 23 6 -0.000000343 0.000001607 0.000000383 24 6 0.000000136 -0.000000801 -0.000001585 25 6 0.000000007 0.000000649 0.000005622 26 6 0.000000357 -0.000001802 -0.000002061 27 6 -0.000000166 0.000000940 -0.000000944 28 6 0.000000136 -0.000001020 -0.000001938 29 6 -0.000000171 0.000001572 -0.000000527 30 6 -0.000000035 0.000000667 -0.000001149 31 6 -0.000000520 0.000001264 -0.000000692 32 1 0.000000217 -0.000001418 -0.000002202 33 1 0.000000305 -0.000001518 0.000001656 34 1 0.000000489 -0.000002614 0.000001093 35 1 -0.000000451 0.000002212 -0.000002765 36 1 -0.000000369 0.000001773 -0.000003091 37 1 -0.000000223 0.000000713 -0.000004519 38 1 -0.000000284 0.000001817 0.000001949 39 1 -0.000000610 0.000003454 0.000000826 40 1 0.000000199 -0.000001193 -0.000000176 41 1 -0.000000752 0.000004309 0.000000978 42 1 0.000000576 -0.000002901 0.000003800 43 1 0.000000746 -0.000004442 -0.000002389 44 1 -0.000000151 0.000001676 0.000006703 45 1 0.000000477 -0.000003115 -0.000002658 46 1 -0.000000325 0.000001634 -0.000000491 47 1 0.000000263 -0.000001846 -0.000002201 48 1 -0.000000538 0.000002923 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001846 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 0.000000047 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 103 DE= -2.91D-11 DEPred=-1.06D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00287 0.00316 0.00466 0.00548 0.00639 Eigenvalues --- 0.00900 0.00963 0.01291 0.01495 0.01589 Eigenvalues --- 0.01720 0.01881 0.01942 0.02061 0.02104 Eigenvalues --- 0.02147 0.02165 0.02174 0.02198 0.02204 Eigenvalues --- 0.02211 0.02217 0.02229 0.02251 0.02264 Eigenvalues --- 0.02276 0.02286 0.02320 0.02369 0.02502 Eigenvalues --- 0.02524 0.02691 0.02818 0.03524 0.03944 Eigenvalues --- 0.04981 0.05271 0.05281 0.05575 0.05612 Eigenvalues --- 0.05696 0.06086 0.06470 0.06534 0.07148 Eigenvalues --- 0.07873 0.08361 0.08621 0.09342 0.12291 Eigenvalues --- 0.14487 0.15354 0.15626 0.15928 0.15966 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16035 0.16097 0.16181 0.16528 0.17107 Eigenvalues --- 0.17528 0.19814 0.21266 0.21977 0.22257 Eigenvalues --- 0.22879 0.22997 0.23368 0.23911 0.24137 Eigenvalues --- 0.24294 0.24735 0.24893 0.25011 0.25152 Eigenvalues --- 0.25409 0.25874 0.26358 0.26665 0.27480 Eigenvalues --- 0.28810 0.29137 0.29858 0.31130 0.32067 Eigenvalues --- 0.32665 0.32837 0.34157 0.34515 0.34521 Eigenvalues --- 0.34614 0.34663 0.34845 0.35114 0.35198 Eigenvalues --- 0.35488 0.35509 0.35545 0.35646 0.35704 Eigenvalues --- 0.35745 0.35828 0.36020 0.36068 0.36278 Eigenvalues --- 0.36567 0.40192 0.41889 0.42150 0.42607 Eigenvalues --- 0.43138 0.43681 0.44316 0.46076 0.46532 Eigenvalues --- 0.46806 0.46966 0.47613 0.47828 0.48079 Eigenvalues --- 0.48368 0.49117 0.49502 0.50815 0.52321 Eigenvalues --- 0.52539 0.53545 0.55416 0.56470 0.61590 Eigenvalues --- 0.64607 0.66121 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.48688284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86869836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 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D47 1.20355 -0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07216 -0.00000 0.00000 0.00000 0.00000 -3.07216 D49 0.06285 -0.00000 0.00000 0.00000 0.00000 0.06285 D50 1.14810 -0.00000 0.00000 0.00000 0.00000 1.14810 D51 -2.00008 -0.00000 0.00000 0.00000 0.00000 -2.00008 D52 -0.97060 0.00000 0.00000 0.00000 0.00000 -0.97060 D53 2.16440 0.00000 0.00000 0.00000 0.00000 2.16440 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92984 -0.00000 0.00000 -0.00001 -0.00001 1.92983 D64 -1.22261 -0.00000 0.00000 -0.00001 -0.00001 -1.22262 D65 -2.17094 -0.00000 0.00000 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D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.965721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700262 2.596329 2 9 0 -3.549667 -1.002014 1.765907 3 9 0 -6.991682 -0.957358 -1.399754 4 8 0 -0.814808 0.237204 -1.265022 5 7 0 -2.120124 2.019275 0.700947 6 7 0 1.556027 -1.052315 0.249754 7 7 0 -1.849539 2.725947 -0.421246 8 7 0 -3.659750 3.572187 0.623217 9 7 0 8.633996 0.988724 -1.670985 10 6 0 -1.514325 -0.222069 -0.134154 11 6 0 -0.878576 -1.580380 0.289267 12 6 0 -1.368070 0.817732 1.004633 13 6 0 -2.998790 -0.433049 -0.467718 14 6 0 -0.819051 -2.561659 -0.885897 15 6 0 0.489753 -1.407734 0.898004 16 6 0 -3.943014 -0.807278 0.486948 17 6 0 -3.470910 -0.246514 -1.766915 18 6 0 2.659375 -0.983850 1.074636 19 6 0 -5.286035 -0.989792 0.207503 20 6 0 -4.810002 -0.418951 -2.100429 21 6 0 -3.204884 2.529804 1.300468 22 6 0 2.418030 -1.299643 2.383135 23 6 0 -5.695227 -0.787693 -1.101161 24 6 0 3.954500 -0.573914 0.498159 25 6 0 -2.799930 3.644698 -0.422015 26 6 0 5.152634 -0.726660 1.207177 27 6 0 3.991163 -0.017166 -0.786183 28 6 0 6.358193 -0.324378 0.655401 29 6 0 5.191297 0.386618 -1.349582 30 6 0 6.380421 0.235348 -0.627567 31 6 0 7.626711 0.651704 -1.204698 32 1 0 -1.529838 -1.997152 1.062294 33 1 0 -0.314048 1.082041 1.108815 34 1 0 -1.736545 0.429507 1.953003 35 1 0 -0.160760 -2.178902 -1.666569 36 1 0 -1.815326 -2.714722 -1.307438 37 1 0 -0.436289 -3.526734 -0.545874 38 1 0 -1.013352 1.183870 -1.365568 39 1 0 -2.758257 0.035234 -2.532144 40 1 0 -5.982871 -1.277193 0.984356 41 1 0 -5.163838 -0.271708 -3.113474 42 1 0 -3.614411 2.120729 2.212632 43 1 0 3.102980 -1.306413 3.217976 44 1 0 -2.867355 4.390617 -1.200707 45 1 0 5.153019 -1.174027 2.194829 46 1 0 3.064989 0.097225 -1.336625 47 1 0 7.281089 -0.447451 1.210452 48 1 0 5.211052 0.819335 -2.343343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599491 4.266339 6.292766 0.000000 5 N 5.073810 3.507980 6.083204 2.957138 0.000000 6 N 2.560102 5.326290 8.705930 3.094877 4.811687 7 N 5.960353 4.644541 6.400457 2.824264 1.353484 8 N 7.159491 4.716055 5.975865 4.772972 2.188156 9 N 9.347890 12.814714 15.748733 9.487333 11.060705 10 C 3.850939 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106397 6.372677 2.392382 3.829940 12 C 3.663058 2.941152 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920819 4.113493 6.398375 2.824427 5.019544 15 C 1.744963 4.151480 7.839286 3.014363 4.312155 16 C 5.234457 1.352176 3.588390 3.734436 3.370182 17 C 6.251618 3.613560 3.610532 2.746044 3.612308 18 C 2.534284 6.247431 9.963243 4.362903 5.657033 19 C 6.542925 2.333184 2.343834 4.864742 4.395562 20 C 7.400461 4.108158 2.353839 4.134007 4.585640 21 C 5.943226 3.579001 5.813032 4.189299 1.340437 22 C 1.715500 6.006910 10.147418 5.110987 5.868545 23 C 7.498082 3.587400 1.341171 4.989564 4.889584 24 C 3.981525 7.622531 11.116115 5.149080 6.608087 25 C 7.097750 5.190476 6.301244 4.032665 2.089301 26 C 4.705409 8.724565 12.423112 6.530786 7.790343 27 C 4.969012 8.021671 11.040078 4.836461 6.611088 28 C 6.079411 9.992902 13.521963 7.446834 8.796399 29 C 6.287241 9.382911 12.256989 6.008559 7.767054 30 C 6.759310 10.289142 13.447378 7.223412 8.786729 31 C 8.190314 11.682068 14.707975 8.451905 10.025095 32 H 2.775152 2.359042 6.080673 3.304544 4.075622 33 H 3.333966 3.904393 7.419087 2.568971 2.075253 34 H 3.346749 2.317686 6.385987 3.352949 2.059646 35 H 4.388157 4.965043 6.944412 2.535072 5.202782 36 H 4.787443 3.922596 5.467313 3.117162 5.151431 37 H 3.827438 4.627274 7.092530 3.850672 5.928582 38 H 5.212731 4.584443 6.350311 0.972474 2.488641 39 H 6.458867 4.491710 4.493265 2.328815 3.846623 40 H 6.949310 2.570413 2.608443 5.836263 5.086043 41 H 8.353302 5.191075 2.597685 4.752875 5.390975 42 H 5.823621 3.155198 5.824938 4.845567 2.127998 43 H 2.452356 6.816074 11.106190 6.150536 6.684044 44 H 8.043659 6.192480 6.756517 4.633349 3.130160 45 H 4.439002 8.714947 12.667349 7.041101 8.082541 46 H 4.898497 7.388349 10.112010 3.882982 5.893333 47 H 6.779918 10.859160 14.518443 8.493544 9.732787 48 H 7.108317 9.846495 12.367446 6.149199 8.028307 6 7 8 9 10 6 N 0.000000 7 N 5.130631 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612668 10.699733 12.770036 0.000000 10 C 3.203709 2.980870 4.424120 10.335196 0.000000 11 C 2.491527 4.471247 5.864759 10.046487 1.558355 12 C 3.552079 2.430273 3.603373 10.355167 1.549004 13 C 4.652377 3.361873 4.203442 11.780958 1.536038 14 C 3.034603 5.407086 6.926115 10.128261 2.553861 15 C 1.297494 4.929505 6.487951 8.869690 2.547053 16 C 5.509606 4.206082 4.390731 12.886562 2.574251 17 C 5.475981 3.643514 4.508977 12.168145 2.548477 18 C 1.379310 6.027483 7.803371 6.864807 4.411491 19 C 6.842478 5.100151 4.860995 14.184868 3.864185 20 C 6.815484 4.634046 4.966942 13.524312 3.842719 21 C 6.049947 2.199939 1.323682 12.302989 3.533969 22 C 2.314203 6.502466 7.985703 7.765999 4.791797 23 C 7.380764 5.253310 5.111282 14.450155 4.328392 24 C 2.458302 6.739529 8.670790 5.389314 5.516490 25 C 6.441084 1.321873 1.355382 11.804608 4.085037 26 C 3.736080 7.975129 9.822383 4.831795 6.819246 27 C 2.841582 6.463099 8.567750 4.832244 5.547749 28 C 4.873935 8.822160 10.749113 3.509358 7.912673 29 C 4.224168 7.477141 9.611495 3.509701 6.842012 30 C 5.069768 8.601040 10.653825 2.595168 7.923364 31 C 6.470882 9.732193 11.800623 1.160012 9.244894 32 H 3.327988 4.960923 5.978867 10.940283 2.140712 33 H 2.964902 2.720522 4.198852 9.370351 2.164795 34 H 3.992228 3.305066 3.917076 10.999733 2.197762 35 H 2.808709 5.334824 7.110632 9.347813 2.830129 36 H 4.068718 5.512475 6.830414 11.092160 2.771375 37 H 3.274919 6.411616 7.883664 10.194376 3.500355 38 H 3.769814 1.992224 4.082003 9.654154 1.934946 39 H 5.247357 3.538586 4.824835 11.464473 2.713656 40 H 7.577941 5.923283 5.389230 15.027907 4.725702 41 H 7.554947 5.217146 5.567825 13.930171 4.711450 42 H 6.376090 3.227751 2.152911 12.899123 3.925107 43 H 3.356780 7.350598 8.733157 7.730572 5.807932 44 H 7.162098 2.101104 2.150446 12.003128 4.923931 45 H 4.091025 8.431456 10.132197 5.633757 7.126279 46 H 2.472854 5.648068 7.819108 5.649815 4.745313 47 H 5.836535 9.803125 11.670660 3.492225 8.900453 48 H 4.856587 7.561850 9.750375 3.492463 7.155120 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075242 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166630 3.088526 1.393913 3.836887 4.492098 17 C 3.567531 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412586 5.890422 4.293323 2.217687 19 C 4.447603 4.387825 2.448954 4.860065 5.831912 20 C 4.745068 4.797675 2.438531 4.689773 6.168930 21 C 4.829892 2.528359 3.456509 6.032859 5.414474 22 C 3.915445 4.551714 6.182255 4.770529 2.436298 23 C 5.075605 5.073071 2.792454 5.193302 6.529555 24 C 4.941178 5.524758 7.021467 5.352899 3.586029 25 C 5.612394 3.475239 4.082848 6.531304 6.171834 26 C 6.160105 6.704159 8.326895 6.588566 4.722489 27 C 5.226336 5.711870 7.009552 5.442660 4.126746 28 C 7.354075 7.818025 9.424772 7.674233 5.972528 29 C 6.587736 6.982370 8.278107 6.710561 5.511430 30 C 7.538600 7.939922 9.404355 7.728026 6.302940 31 C 8.919307 9.263628 10.706124 9.042026 7.720026 32 H 1.093349 2.820118 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746593 1.088989 2.863067 4.224715 3.073253 35 H 2.167668 4.191985 3.541139 1.090550 2.755886 36 H 2.171105 4.245461 2.704024 1.092561 3.447548 37 H 2.163648 4.706025 4.017886 1.092470 2.726262 38 H 3.224550 2.424405 2.713397 3.781114 3.754930 39 H 3.755498 3.879912 2.130493 3.635176 4.939397 40 H 5.160319 5.068087 3.424301 5.640278 6.474516 41 H 5.626254 5.705571 3.422498 5.392879 7.024643 42 H 4.988219 2.864107 3.753005 6.272134 5.569781 43 H 4.950271 5.422284 7.181831 5.813754 3.495924 44 H 6.467462 4.458350 4.880809 7.254570 7.021085 45 H 6.338488 6.921580 8.607565 6.861633 4.845866 46 H 4.583622 5.064843 6.148626 4.728487 3.726970 47 H 8.289285 8.743627 10.415967 8.629996 6.866004 48 H 7.054987 7.381992 8.513985 7.065226 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383873 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513228 4.145788 6.840052 4.232413 4.778877 22 C 6.655887 7.280907 1.367531 8.011367 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770101 1.475710 9.254454 9.142930 25 C 4.685397 4.171391 7.312143 5.296745 4.834325 26 C 9.124475 9.134620 2.509990 10.489728 10.501859 27 C 8.074423 7.529739 2.484106 9.380821 8.907815 28 C 10.313895 10.123484 3.780464 11.671821 11.503569 29 C 9.393289 8.695336 3.763727 10.681456 10.061744 30 C 10.435637 9.928698 4.269674 11.760293 11.305883 31 C 11.783413 11.148097 5.704807 13.093045 12.514809 32 H 2.751407 3.851872 4.310040 3.981765 4.822137 33 H 4.138313 4.472210 3.620817 5.461273 5.724144 34 H 2.923603 4.159666 4.700343 4.202387 5.157163 35 H 4.563380 3.834226 4.110416 5.585210 4.990101 36 H 3.374199 3.007346 5.356599 4.161279 3.855837 37 H 4.556235 4.632462 4.321511 5.524824 5.586082 38 H 3.997424 2.871701 4.913505 5.045312 4.186120 39 H 3.350879 1.082974 6.587726 3.866006 2.145301 40 H 2.151569 3.865455 8.647694 1.082442 3.410000 41 H 3.839308 2.163298 8.902251 3.399921 1.083116 42 H 3.414555 4.632626 7.091815 4.060814 5.146057 43 H 7.573221 8.317966 2.212406 8.918450 9.575400 44 H 5.569859 4.710399 8.037837 6.064806 5.264534 45 H 9.262244 9.535609 2.740302 10.628134 10.875714 46 H 7.297647 6.559061 2.673466 8.561865 7.928764 47 H 11.253152 11.158431 4.654719 12.618742 12.536236 48 H 9.718711 8.766115 4.630887 10.953017 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793268 8.844622 0.000000 24 C 7.844333 2.537825 9.783699 0.000000 25 C 2.091393 7.716377 5.337609 8.016591 0.000000 26 C 8.970027 3.031377 11.090908 1.400558 9.219887 27 C 7.913550 3.763518 9.722092 1.400302 7.724041 28 C 10.000745 4.411472 12.189548 2.421720 10.039203 29 C 9.061560 4.946479 10.952494 2.422072 8.679584 30 C 10.042904 5.207789 12.128157 2.794147 9.795140 31 C 11.275042 6.618962 13.399874 4.229302 10.875911 32 H 4.832788 4.220996 4.847039 5.694017 5.970492 33 H 3.238778 3.841948 6.110400 4.619047 3.884618 34 H 2.644442 4.520561 5.145935 5.959146 4.136297 35 H 6.343652 4.880918 5.734586 4.919085 6.513713 36 H 6.019726 5.791725 4.337006 6.413590 6.495817 37 H 6.910554 4.656841 5.955427 5.393346 7.551925 38 H 3.704336 5.656412 5.086936 5.589530 3.183996 39 H 4.594700 7.261942 3.369082 7.390190 4.181221 40 H 4.723385 8.516585 2.161418 9.974083 6.027769 41 H 5.582908 9.420938 2.144300 9.812202 5.307565 42 H 1.080323 6.936740 4.875442 8.215165 3.150750 43 H 7.627749 1.079889 9.814909 2.942626 8.520996 44 H 3.135670 8.553261 5.900989 8.606417 1.080418 45 H 9.185466 2.744340 11.344480 2.162238 9.660092 46 H 7.223781 4.025718 8.807945 2.146646 6.915081 47 H 10.900816 5.074521 13.184995 3.404343 11.001708 48 H 9.329044 5.884780 11.093804 3.405026 8.709192 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073708 7.528158 8.391179 33 H 5.758966 4.830540 6.833915 6.069280 6.967627 34 H 7.025224 6.364692 8.232672 7.674888 8.519518 35 H 6.212856 4.763050 7.164325 5.943643 7.049481 36 H 7.669951 6.423693 8.739159 7.662432 8.737014 37 H 6.492278 5.654834 7.606782 6.901449 7.786365 38 H 6.948995 5.179127 7.790944 6.255681 7.490810 39 H 8.783234 6.971786 9.664337 8.044708 9.337178 40 H 11.151332 10.208028 12.382161 11.535925 12.559342 41 H 11.193954 9.449610 12.122887 10.524901 11.819761 42 H 9.272521 8.450340 10.385390 9.655931 10.560211 43 H 2.929250 4.299339 4.257651 5.300001 5.282693 44 H 9.813493 8.163311 10.525542 8.999780 10.154610 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282100 3.310852 0.000000 34 H 9.883877 2.593215 1.778188 0.000000 35 H 8.298817 3.058448 4.284858 4.731617 0.000000 36 H 10.024742 2.492396 4.744209 4.530216 1.775857 37 H 9.105239 2.474202 4.898341 4.856634 1.774408 38 H 8.657931 4.034869 2.573318 3.479222 3.482205 39 H 10.487597 4.308084 4.508496 4.616913 3.521166 40 H 13.918812 4.511531 6.141419 4.677861 6.460454 41 H 12.965117 5.798288 6.571212 6.156885 5.546324 42 H 11.840566 4.756644 3.631760 2.540476 6.742606 43 H 6.622569 5.156267 4.672189 5.294769 5.939025 44 H 11.140238 6.907511 4.774928 5.187968 7.120482 45 H 4.583583 6.827939 6.013160 7.077845 6.645029 46 H 4.597191 5.590497 4.285782 5.829819 3.961701 47 H 2.675920 8.947400 7.748276 9.090554 8.164331 48 H 2.675821 8.060432 6.520211 8.177999 6.189008 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816086 0.000000 39 H 3.154566 4.693018 2.392687 0.000000 40 H 4.968625 6.177913 6.022880 4.948371 0.000000 41 H 4.521351 6.287883 4.732907 2.493788 4.298143 42 H 6.245733 7.042986 4.521806 5.253112 4.320201 43 H 6.830259 5.623417 6.644891 8.319735 9.356419 44 H 7.183592 8.308028 3.707793 4.555654 6.826786 45 H 7.949682 6.654852 7.500683 9.294884 11.201961 46 H 5.632528 5.100717 4.220723 5.945023 9.441384 47 H 9.706960 8.492620 8.837129 10.725133 13.291811 48 H 7.933011 7.349264 6.311271 8.010016 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040851 0.000000 43 H 10.464136 7.607848 0.000000 44 H 5.538031 4.166697 9.360865 0.000000 45 H 11.637431 9.366085 2.294998 10.335440 0.000000 46 H 8.426559 7.829826 4.766134 7.324233 4.295011 47 H 13.175866 11.238854 4.714294 11.498326 2.454709 48 H 10.460489 10.016953 6.315936 8.906197 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551643176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130498170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3047 1943. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2633 2118. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000003521 -0.000002377 2 9 0.000000392 -0.000002302 -0.000000345 3 9 -0.000000393 0.000002057 0.000000482 4 8 -0.000000364 0.000001720 0.000000601 5 7 0.000000076 -0.000000944 0.000003274 6 7 0.000000063 -0.000000507 -0.000001553 7 7 -0.000000041 0.000000560 0.000004176 8 7 0.000000394 -0.000000803 0.000005734 9 7 -0.000000475 0.000001929 -0.000000561 10 6 0.000000012 0.000000149 0.000000259 11 6 0.000000054 -0.000000398 -0.000001804 12 6 0.000000324 -0.000001345 0.000001481 13 6 -0.000000124 0.000000697 0.000000248 14 6 -0.000000289 0.000001160 -0.000003147 15 6 0.000000196 -0.000001215 -0.000001895 16 6 0.000000220 -0.000000542 0.000000025 17 6 -0.000000456 0.000002482 0.000000571 18 6 0.000000289 -0.000001483 -0.000001807 19 6 -0.000000121 -0.000000150 -0.000000076 20 6 -0.000000499 0.000002909 0.000000714 21 6 0.000000457 -0.000001660 0.000004342 22 6 0.000000588 -0.000003315 -0.000002269 23 6 -0.000000174 0.000001602 0.000000509 24 6 0.000000117 -0.000000855 -0.000001599 25 6 0.000000005 0.000000626 0.000005739 26 6 0.000000220 -0.000001796 -0.000002177 27 6 -0.000000192 0.000000930 -0.000000800 28 6 0.000000070 -0.000001138 -0.000001828 29 6 -0.000000360 0.000001609 -0.000000549 30 6 -0.000000163 0.000000616 -0.000001057 31 6 -0.000000023 0.000001437 -0.000000939 32 1 0.000000210 -0.000001455 -0.000002165 33 1 0.000000323 -0.000001502 0.000001663 34 1 0.000000444 -0.000002617 0.000001119 35 1 -0.000000457 0.000002214 -0.000002755 36 1 -0.000000395 0.000001759 -0.000003105 37 1 -0.000000211 0.000000707 -0.000004535 38 1 -0.000000256 0.000001868 0.000001939 39 1 -0.000000570 0.000003445 0.000000826 40 1 0.000000237 -0.000001178 -0.000000150 41 1 -0.000000740 0.000004298 0.000001004 42 1 0.000000544 -0.000002899 0.000003854 43 1 0.000000766 -0.000004433 -0.000002389 44 1 -0.000000168 0.000001661 0.000006705 45 1 0.000000495 -0.000003184 -0.000002658 46 1 -0.000000307 0.000001692 -0.000000476 47 1 0.000000312 -0.000001891 -0.000002221 48 1 -0.000000518 0.000003006 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000044 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 104 DE= 6.37D-12 DEPred=-1.97D-11 R=-3.24D-01 Trust test=-3.24D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00146 0.00309 0.00373 0.00514 0.00625 Eigenvalues --- 0.00895 0.00934 0.01230 0.01501 0.01559 Eigenvalues --- 0.01726 0.01883 0.01934 0.02066 0.02104 Eigenvalues --- 0.02148 0.02164 0.02176 0.02198 0.02203 Eigenvalues --- 0.02211 0.02218 0.02230 0.02250 0.02263 Eigenvalues --- 0.02276 0.02286 0.02310 0.02357 0.02501 Eigenvalues --- 0.02521 0.02677 0.02826 0.03494 0.03947 Eigenvalues --- 0.04980 0.05252 0.05279 0.05578 0.05612 Eigenvalues --- 0.05692 0.06099 0.06494 0.06546 0.07095 Eigenvalues --- 0.07881 0.08488 0.08578 0.09344 0.12290 Eigenvalues --- 0.14610 0.15363 0.15478 0.15942 0.15975 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16042 0.16109 0.16177 0.16506 0.17119 Eigenvalues --- 0.17553 0.19829 0.21378 0.21991 0.22236 Eigenvalues --- 0.22875 0.23046 0.23366 0.23914 0.24153 Eigenvalues --- 0.24347 0.24697 0.24871 0.25019 0.25143 Eigenvalues --- 0.25564 0.25921 0.26398 0.26666 0.27479 Eigenvalues --- 0.28984 0.29186 0.29896 0.31404 0.32295 Eigenvalues --- 0.32677 0.32817 0.33790 0.34517 0.34530 Eigenvalues --- 0.34658 0.34667 0.34863 0.35125 0.35223 Eigenvalues --- 0.35480 0.35490 0.35555 0.35654 0.35660 Eigenvalues --- 0.35750 0.35829 0.36021 0.36089 0.36277 Eigenvalues --- 0.36544 0.40321 0.41835 0.42149 0.42619 Eigenvalues --- 0.43114 0.43691 0.44279 0.46091 0.46548 Eigenvalues --- 0.46658 0.46876 0.47609 0.47826 0.47969 Eigenvalues --- 0.48381 0.49102 0.50256 0.50775 0.52297 Eigenvalues --- 0.52504 0.53558 0.55395 0.56450 0.61603 Eigenvalues --- 0.64490 0.66162 1.28651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.27787856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53524 0.46476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 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0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 -0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13046 -0.00000 -0.00000 0.00000 -0.00000 3.13046 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92625 0.00000 0.00002 0.00000 0.00002 -2.92623 D90 0.21696 0.00000 0.00002 0.00000 0.00002 0.21698 D91 0.22997 0.00000 0.00002 0.00000 0.00002 0.22999 D92 -2.91001 0.00000 0.00002 0.00000 0.00002 -2.90999 D93 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02392 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.443004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700263 2.596330 2 9 0 -3.549664 -1.002012 1.765910 3 9 0 -6.991685 -0.957358 -1.399745 4 8 0 -0.814810 0.237197 -1.265027 5 7 0 -2.120122 2.019276 0.700938 6 7 0 1.556026 -1.052316 0.249754 7 7 0 -1.849535 2.725943 -0.421257 8 7 0 -3.659744 3.572191 0.623205 9 7 0 8.633994 0.988734 -1.670979 10 6 0 -1.514325 -0.222072 -0.134156 11 6 0 -0.878577 -1.580382 0.289268 12 6 0 -1.368069 0.817733 1.004628 13 6 0 -2.998790 -0.433051 -0.467717 14 6 0 -0.819052 -2.561663 -0.885893 15 6 0 0.489753 -1.407735 0.898005 16 6 0 -3.943013 -0.807278 0.486951 17 6 0 -3.470913 -0.246518 -1.766914 18 6 0 2.659375 -0.983851 1.074637 19 6 0 -5.286035 -0.989791 0.207509 20 6 0 -4.810005 -0.418954 -2.100425 21 6 0 -3.204880 2.529809 1.300459 22 6 0 2.418030 -1.299644 2.383135 23 6 0 -5.695229 -0.787694 -1.101154 24 6 0 3.954500 -0.573914 0.498160 25 6 0 -2.799924 3.644697 -0.422028 26 6 0 5.152636 -0.726682 1.207169 27 6 0 3.991159 -0.017142 -0.786171 28 6 0 6.358194 -0.324397 0.655394 29 6 0 5.191293 0.386645 -1.349569 30 6 0 6.380420 0.235354 -0.627563 31 6 0 7.626709 0.651712 -1.204693 32 1 0 -1.529839 -1.997152 1.062296 33 1 0 -0.314047 1.082041 1.108809 34 1 0 -1.736545 0.429511 1.952999 35 1 0 -0.160762 -2.178908 -1.666567 36 1 0 -1.815328 -2.714728 -1.307433 37 1 0 -0.436289 -3.526738 -0.545869 38 1 0 -1.013352 1.183864 -1.365574 39 1 0 -2.758261 0.035229 -2.532144 40 1 0 -5.982869 -1.277190 0.984364 41 1 0 -5.163843 -0.271713 -3.113470 42 1 0 -3.614407 2.120737 2.212624 43 1 0 3.102980 -1.306413 3.217976 44 1 0 -2.867348 4.390614 -1.200722 45 1 0 5.153022 -1.174068 2.194812 46 1 0 3.064983 0.097266 -1.336606 47 1 0 7.281093 -0.447487 1.210438 48 1 0 5.211046 0.819381 -2.343322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755892 4.676630 0.000000 4 O 4.599494 4.266339 6.292765 0.000000 5 N 5.073814 3.507982 6.083202 2.957137 0.000000 6 N 2.560102 5.326287 8.705931 3.094878 4.811684 7 N 5.960356 4.644544 6.400457 2.824263 1.353484 8 N 7.159494 4.716061 5.975866 4.772971 2.188156 9 N 9.347890 12.814710 15.748736 9.487334 11.060697 10 C 3.850941 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392382 3.829940 12 C 3.663061 2.941153 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920818 4.113492 6.398377 2.824426 5.019544 15 C 1.744963 4.151477 7.839286 3.014365 4.312155 16 C 5.234455 1.352176 3.588391 3.734436 3.370182 17 C 6.251619 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247428 9.963243 4.362905 5.657032 19 C 6.542924 2.333184 2.343834 4.864742 4.395562 20 C 7.400461 4.108158 2.353839 4.134006 4.585638 21 C 5.943230 3.579006 5.813031 4.189298 1.340436 22 C 1.715500 6.006907 10.147417 5.110991 5.868547 23 C 7.498080 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622528 11.116116 5.149082 6.608084 25 C 7.097754 5.190480 6.301246 4.032664 2.089301 26 C 4.705409 8.724564 12.423113 6.530791 7.790350 27 C 4.969011 8.021665 11.040079 4.836459 6.611070 28 C 6.079410 9.992901 13.521964 7.446838 8.796404 29 C 6.287240 9.382905 12.256990 6.008557 7.767036 30 C 6.759310 10.289138 13.447379 7.223413 8.786723 31 C 8.190313 11.682064 14.707977 8.451906 10.025088 32 H 2.775151 2.359040 6.080673 3.304545 4.075623 33 H 3.333970 3.904393 7.419086 2.568973 2.075253 34 H 3.346753 2.317685 6.385984 3.352949 2.059646 35 H 4.388157 4.965043 6.944414 2.535070 5.202780 36 H 4.787442 3.922596 5.467316 3.117162 5.151432 37 H 3.827436 4.627274 7.092533 3.850672 5.928582 38 H 5.212733 4.584444 6.350312 0.972474 2.488640 39 H 6.458869 4.491710 4.493266 2.328815 3.846620 40 H 6.949307 2.570413 2.608444 5.836263 5.086043 41 H 8.353303 5.191075 2.597685 4.752875 5.390972 42 H 5.823625 3.155203 5.824937 4.845567 2.127998 43 H 2.452357 6.816072 11.106190 6.150539 6.684047 44 H 8.043662 6.192485 6.756521 4.633348 3.130160 45 H 4.439002 8.714948 12.667348 7.041106 8.082557 46 H 4.898496 7.388340 10.112012 3.882975 5.893302 47 H 6.779918 10.859160 14.518444 8.493548 9.732798 48 H 7.108316 9.846487 12.367448 6.149195 8.028281 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980673 2.254749 0.000000 9 N 7.612669 10.699724 12.770024 0.000000 10 C 3.203709 2.980870 4.424121 10.335194 0.000000 11 C 2.491527 4.471246 5.864761 10.046488 1.558355 12 C 3.552077 2.430273 3.603373 10.355162 1.549004 13 C 4.652377 3.361873 4.203444 11.780958 1.536038 14 C 3.034604 5.407085 6.926116 10.128265 2.553861 15 C 1.297494 4.929505 6.487951 8.869690 2.547053 16 C 5.509605 4.206084 4.390736 12.886560 2.574251 17 C 5.475982 3.643513 4.508976 12.168148 2.548477 18 C 1.379310 6.027482 7.803369 6.864806 4.411491 19 C 6.842477 5.100153 4.860999 14.184868 3.864185 20 C 6.815486 4.634044 4.966941 13.524316 3.842719 21 C 6.049945 2.199939 1.323682 12.302979 3.533970 22 C 2.314203 6.502468 7.985704 7.765998 4.791799 23 C 7.380764 5.253310 5.111284 14.450157 4.328392 24 C 2.458302 6.739526 8.670786 5.389314 5.516489 25 C 6.441081 1.321873 1.355381 11.804597 4.085038 26 C 3.736078 7.975136 9.822390 4.831795 6.819248 27 C 2.841584 6.463079 8.567728 4.832244 5.547745 28 C 4.873933 8.822164 10.749117 3.509358 7.912674 29 C 4.224169 7.477121 9.611472 3.509701 6.842008 30 C 5.069768 8.601033 10.653816 2.595168 7.923363 31 C 6.470883 9.732185 11.800612 1.160012 9.244893 32 H 3.327988 4.960924 5.978870 10.940283 2.140712 33 H 2.964899 2.720522 4.198851 9.370344 2.164795 34 H 3.992227 3.305066 3.917076 10.999728 2.197761 35 H 2.808712 5.334822 7.110631 9.347818 2.830128 36 H 4.068719 5.512475 6.830417 11.092165 2.771375 37 H 3.274920 6.411615 7.883666 10.194381 3.500355 38 H 3.769813 1.992222 4.082002 9.654151 1.934947 39 H 5.247360 3.538583 4.824832 11.464477 2.713656 40 H 7.577940 5.923284 5.389235 15.027906 4.725701 41 H 7.554950 5.217144 5.567823 13.930176 4.711450 42 H 6.376089 3.227751 2.152911 12.899114 3.925108 43 H 3.356780 7.350600 8.733158 7.730569 5.807933 44 H 7.162095 2.101104 2.150446 12.003116 4.923932 45 H 4.091021 8.431472 10.132215 5.633757 7.126283 46 H 2.472858 5.648034 7.819073 5.649815 4.745305 47 H 5.836533 9.803135 11.670671 3.492225 8.900456 48 H 4.856590 7.561820 9.750341 3.492463 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836887 4.492096 17 C 3.567532 3.638135 1.394850 3.628837 4.912951 18 C 3.672840 4.412585 5.890422 4.293323 2.217687 19 C 4.447603 4.387824 2.448954 4.860066 5.831911 20 C 4.745069 4.797674 2.438531 4.689775 6.168931 21 C 4.829893 2.528359 3.456510 6.032861 5.414475 22 C 3.915445 4.551715 6.182256 4.770529 2.436298 23 C 5.075605 5.073069 2.792453 5.193304 6.529555 24 C 4.941178 5.524755 7.021467 5.352901 3.586029 25 C 5.612394 3.475239 4.082850 6.531304 6.171834 26 C 6.160103 6.704165 8.326897 6.588560 4.722488 27 C 5.226339 5.711856 7.009550 5.442671 4.126747 28 C 7.354073 7.818028 9.424773 7.674229 5.972527 29 C 6.587739 6.982357 8.278106 6.710571 5.511430 30 C 7.538601 7.939917 9.404355 7.728029 6.302940 31 C 8.919308 9.263622 10.706124 9.042030 7.720026 32 H 1.093349 2.820119 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746594 1.088989 2.863065 4.224716 3.073253 35 H 2.167668 4.191984 3.541139 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726261 38 H 3.224550 2.424404 2.713398 3.781113 3.754930 39 H 3.755499 3.879910 2.130493 3.635178 4.939398 40 H 5.160319 5.068086 3.424301 5.640279 6.474515 41 H 5.626255 5.705570 3.422498 5.392882 7.024644 42 H 4.988221 2.864107 3.753005 6.272137 5.569782 43 H 4.950271 5.422286 7.181831 5.813754 3.495924 44 H 6.467463 4.458350 4.880811 7.254570 7.021085 45 H 6.338484 6.921592 8.607567 6.861621 4.845863 46 H 4.583626 5.064819 6.148622 4.728507 3.726972 47 H 8.289283 8.743634 10.415969 8.629988 6.866002 48 H 7.054991 7.381973 8.513982 7.065242 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796948 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513230 4.145786 6.840050 4.232415 4.778875 22 C 6.655885 7.280909 1.367531 8.011365 8.551165 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900968 7.770103 1.475710 9.254453 9.142932 25 C 4.685400 4.171390 7.312141 5.296748 4.834325 26 C 9.124475 9.134622 2.509990 10.489728 10.501861 27 C 8.074419 7.529741 2.484106 9.380819 8.907817 28 C 10.313894 10.123487 3.780464 11.671821 11.503571 29 C 9.393285 8.695337 3.763727 10.681454 10.061746 30 C 10.435636 9.928700 4.269674 11.760293 11.305886 31 C 11.783412 11.148100 5.704807 13.093044 12.514812 32 H 2.751406 3.851872 4.310040 3.981764 4.822137 33 H 4.138313 4.472209 3.620816 5.461272 5.724143 34 H 2.923601 4.159663 4.700343 4.202384 5.157160 35 H 4.563380 3.834228 4.110418 5.585211 4.990103 36 H 3.374200 3.007349 5.356599 4.161281 3.855840 37 H 4.556237 4.632465 4.321510 5.524826 5.586085 38 H 3.997426 2.871702 4.913505 5.045313 4.186121 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414557 4.632624 7.091814 4.060815 5.146055 43 H 7.573219 8.317967 2.212405 8.918449 9.575401 44 H 5.569863 4.710399 8.037835 6.064810 5.264535 45 H 9.262245 9.535611 2.740302 10.628134 10.875715 46 H 7.297641 6.559061 2.673466 8.561862 7.928766 47 H 11.253153 11.158434 4.654719 12.618742 12.536239 48 H 9.718707 8.766117 4.630887 10.953015 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793268 8.844622 0.000000 24 C 7.844329 2.537825 9.783699 0.000000 25 C 2.091393 7.716379 5.337611 8.016587 0.000000 26 C 8.970034 3.031378 11.090908 1.400558 9.219894 27 C 7.913530 3.763516 9.722093 1.400302 7.724020 28 C 10.000749 4.411472 12.189549 2.421720 10.039207 29 C 9.061541 4.946477 10.952495 2.422072 8.679562 30 C 10.042896 5.207788 12.128158 2.794147 9.795131 31 C 11.275033 6.618961 13.399875 4.229302 10.875901 32 H 4.832791 4.220995 4.847038 5.694016 5.970494 33 H 3.238778 3.841950 6.110399 4.619044 3.884618 34 H 2.644442 4.520563 5.145932 5.959144 4.136297 35 H 6.343652 4.880918 5.734588 4.919088 6.513711 36 H 6.019728 5.791725 4.337009 6.413592 6.495819 37 H 6.910556 4.656839 5.955430 5.393347 7.551926 38 H 3.704335 5.656414 5.086937 5.589529 3.183994 39 H 4.594698 7.261945 3.369083 7.390193 4.181218 40 H 4.723387 8.516582 2.161418 9.974081 6.027773 41 H 5.582905 9.420940 2.144300 9.812205 5.307564 42 H 1.080323 6.936742 4.875440 8.215162 3.150750 43 H 7.627750 1.079889 9.814909 2.942625 8.520998 44 H 3.135670 8.553262 5.900992 8.606413 1.080418 45 H 9.185483 2.744343 11.344480 2.162237 9.660109 46 H 7.223749 4.025715 8.807945 2.146646 6.915045 47 H 10.900827 5.074522 13.184997 3.404343 11.001719 48 H 9.329015 5.884777 11.093805 3.405026 8.709158 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149690 8.073707 7.528160 8.391180 33 H 5.758973 4.830523 6.833919 6.069264 6.967621 34 H 7.025230 6.364679 8.232676 7.674876 8.519513 35 H 6.212851 4.763064 7.164322 5.943656 7.049486 36 H 7.669946 6.423705 8.739155 7.662443 8.737018 37 H 6.492268 5.654848 7.606775 6.901462 7.786368 38 H 6.949000 5.179117 7.790947 6.255672 7.490807 39 H 8.783237 6.971788 9.664341 8.044711 9.337182 40 H 11.151331 10.208024 12.382160 11.535922 12.559340 41 H 11.193956 9.449614 12.122890 10.524905 11.819766 42 H 9.272528 8.450322 10.385395 9.655913 10.560203 43 H 2.929253 4.299335 4.257652 5.299997 5.282691 44 H 9.813501 8.163289 10.525546 8.999756 10.154600 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282094 3.310852 0.000000 34 H 9.883872 2.593216 1.778188 0.000000 35 H 8.298822 3.058448 4.284857 4.731617 0.000000 36 H 10.024747 2.492395 4.744210 4.530216 1.775857 37 H 9.105242 2.474203 4.898341 4.856635 1.774408 38 H 8.657929 4.034870 2.573318 3.479222 3.482203 39 H 10.487601 4.308084 4.508496 4.616911 3.521168 40 H 13.918810 4.511530 6.141418 4.677858 6.460454 41 H 12.965122 5.798288 6.571211 6.156882 5.546327 42 H 11.840557 4.756647 3.631760 2.540476 6.742607 43 H 6.622566 5.156267 4.672191 5.294771 5.939025 44 H 11.140226 6.907513 4.774928 5.187968 7.120480 45 H 4.583584 6.827935 6.013175 7.077858 6.645017 46 H 4.597191 5.590501 4.285752 5.829799 3.961726 47 H 2.675920 8.947398 7.748286 9.090562 8.164324 48 H 2.675821 8.060435 6.520188 8.177982 6.189027 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980649 4.816086 0.000000 39 H 3.154568 4.693020 2.392688 0.000000 40 H 4.968627 6.177914 6.022881 4.948371 0.000000 41 H 4.521355 6.287887 4.732908 2.493788 4.298143 42 H 6.245736 7.042989 4.521805 5.253109 4.320202 43 H 6.830258 5.623415 6.644893 8.319737 9.356417 44 H 7.183594 8.308028 3.707792 4.555652 6.826791 45 H 7.949670 6.654832 7.500691 9.294886 11.201960 46 H 5.632548 5.100743 4.220704 5.945025 9.441380 47 H 9.706953 8.492608 8.837135 10.725137 13.291810 48 H 7.933027 7.349284 6.311257 8.010019 11.864773 41 42 43 44 45 41 H 0.000000 42 H 6.040848 0.000000 43 H 10.464138 7.607850 0.000000 44 H 5.538031 4.166697 9.360867 0.000000 45 H 11.637432 9.366103 2.295006 10.335457 0.000000 46 H 8.426563 7.829797 4.766128 7.324196 4.295011 47 H 13.175869 11.238865 4.714297 11.498338 2.454710 48 H 10.460494 10.016926 6.315931 8.906160 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552159248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131014275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1376 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1462 490. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000603 -0.000003526 -0.000002330 2 9 0.000000399 -0.000002304 -0.000000337 3 9 -0.000000347 0.000002050 0.000000505 4 8 -0.000000282 0.000001693 0.000000673 5 7 0.000000119 -0.000000933 0.000003435 6 7 -0.000000081 -0.000000446 -0.000001685 7 7 0.000000039 0.000000549 0.000004176 8 7 0.000000297 -0.000000850 0.000005856 9 7 -0.000000454 0.000001929 -0.000000569 10 6 -0.000000046 0.000000180 0.000000149 11 6 0.000000004 -0.000000402 -0.000001806 12 6 0.000000299 -0.000001363 0.000001547 13 6 -0.000000165 0.000000685 0.000000233 14 6 -0.000000279 0.000001188 -0.000003141 15 6 0.000000303 -0.000001217 -0.000001944 16 6 0.000000107 -0.000000544 -0.000000140 17 6 -0.000000362 0.000002438 0.000000704 18 6 0.000000104 -0.000001570 -0.000001864 19 6 0.000000077 -0.000000161 0.000000109 20 6 -0.000000477 0.000002934 0.000000685 21 6 0.000000428 -0.000001662 0.000004268 22 6 0.000000527 -0.000003339 -0.000002074 23 6 -0.000000336 0.000001605 0.000000409 24 6 0.000000199 -0.000000800 -0.000001579 25 6 -0.000000043 0.000000711 0.000005657 26 6 0.000000362 -0.000001810 -0.000002039 27 6 -0.000000193 0.000000943 -0.000000954 28 6 0.000000111 -0.000001105 -0.000001776 29 6 -0.000000320 0.000001609 -0.000000619 30 6 -0.000000231 0.000000599 -0.000001057 31 6 -0.000000042 0.000001431 -0.000000922 32 1 0.000000221 -0.000001422 -0.000002202 33 1 0.000000306 -0.000001508 0.000001653 34 1 0.000000490 -0.000002598 0.000001098 35 1 -0.000000459 0.000002204 -0.000002759 36 1 -0.000000367 0.000001775 -0.000003090 37 1 -0.000000223 0.000000711 -0.000004517 38 1 -0.000000281 0.000001812 0.000001946 39 1 -0.000000610 0.000003441 0.000000827 40 1 0.000000198 -0.000001184 -0.000000172 41 1 -0.000000753 0.000004299 0.000000972 42 1 0.000000618 -0.000002878 0.000003778 43 1 0.000000748 -0.000004444 -0.000002388 44 1 -0.000000144 0.000001663 0.000006698 45 1 0.000000481 -0.000003109 -0.000002684 46 1 -0.000000318 0.000001635 -0.000000486 47 1 0.000000292 -0.000001841 -0.000002204 48 1 -0.000000520 0.000002932 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000044 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 92 105 DE= 1.55D-11 DEPred=-1.44D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00304 0.00349 0.00443 0.00542 0.00620 Eigenvalues --- 0.00869 0.00914 0.01243 0.01494 0.01585 Eigenvalues --- 0.01713 0.01880 0.01923 0.02056 0.02103 Eigenvalues --- 0.02147 0.02164 0.02171 0.02199 0.02203 Eigenvalues --- 0.02211 0.02218 0.02229 0.02251 0.02266 Eigenvalues --- 0.02276 0.02286 0.02322 0.02353 0.02503 Eigenvalues --- 0.02521 0.02658 0.02831 0.03548 0.03947 Eigenvalues --- 0.04981 0.05273 0.05294 0.05565 0.05612 Eigenvalues --- 0.05693 0.06091 0.06480 0.06528 0.07092 Eigenvalues --- 0.07864 0.08383 0.08664 0.09339 0.12291 Eigenvalues --- 0.14514 0.15407 0.15636 0.15945 0.15970 Eigenvalues --- 0.15995 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16038 0.16105 0.16187 0.16524 0.17126 Eigenvalues --- 0.17597 0.19874 0.21431 0.21985 0.22248 Eigenvalues --- 0.22876 0.23048 0.23352 0.23880 0.24142 Eigenvalues --- 0.24350 0.24737 0.24877 0.25012 0.25106 Eigenvalues --- 0.25435 0.25884 0.26351 0.26674 0.27429 Eigenvalues --- 0.28919 0.29100 0.29898 0.31179 0.32128 Eigenvalues --- 0.32646 0.32805 0.33860 0.34516 0.34520 Eigenvalues --- 0.34621 0.34662 0.34862 0.35142 0.35213 Eigenvalues --- 0.35487 0.35496 0.35538 0.35634 0.35654 Eigenvalues --- 0.35730 0.35838 0.36019 0.36071 0.36272 Eigenvalues --- 0.36478 0.40255 0.41846 0.42155 0.42590 Eigenvalues --- 0.43158 0.43692 0.44227 0.46055 0.46498 Eigenvalues --- 0.46792 0.46972 0.47608 0.47807 0.48022 Eigenvalues --- 0.48282 0.49031 0.49457 0.50794 0.52343 Eigenvalues --- 0.52534 0.53544 0.55410 0.56453 0.61574 Eigenvalues --- 0.64709 0.65944 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.69649682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04042561D-03 Skip linear search -- no minimum in search direction. 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 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.154098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700261 2.596327 2 9 0 -3.549668 -1.002013 1.765906 3 9 0 -6.991683 -0.957358 -1.399755 4 8 0 -0.814809 0.237205 -1.265024 5 7 0 -2.120125 2.019274 0.700950 6 7 0 1.556027 -1.052316 0.249751 7 7 0 -1.849543 2.725945 -0.421244 8 7 0 -3.659746 3.572191 0.623231 9 7 0 8.633997 0.988722 -1.670985 10 6 0 -1.514325 -0.222069 -0.134156 11 6 0 -0.878576 -1.580381 0.289263 12 6 0 -1.368070 0.817730 1.004633 13 6 0 -2.998790 -0.433049 -0.467719 14 6 0 -0.819050 -2.561657 -0.885902 15 6 0 0.489753 -1.407735 0.898001 16 6 0 -3.943014 -0.807277 0.486947 17 6 0 -3.470911 -0.246514 -1.766916 18 6 0 2.659375 -0.983850 1.074635 19 6 0 -5.286035 -0.989792 0.207501 20 6 0 -4.810002 -0.418951 -2.100430 21 6 0 -3.204879 2.529806 1.300478 22 6 0 2.418028 -1.299642 2.383134 23 6 0 -5.695228 -0.787693 -1.101162 24 6 0 3.954500 -0.573915 0.498159 25 6 0 -2.799932 3.644700 -0.422006 26 6 0 5.152632 -0.726647 1.207183 27 6 0 3.991166 -0.017181 -0.786189 28 6 0 6.358191 -0.324365 0.655408 29 6 0 5.191300 0.386602 -1.349588 30 6 0 6.380422 0.235347 -0.627566 31 6 0 7.626712 0.651702 -1.204698 32 1 0 -1.529839 -1.997154 1.062289 33 1 0 -0.314048 1.082039 1.108814 34 1 0 -1.736544 0.429503 1.953003 35 1 0 -0.160759 -2.178899 -1.666574 36 1 0 -1.815325 -2.714721 -1.307443 37 1 0 -0.436287 -3.526733 -0.545882 38 1 0 -1.013355 1.183871 -1.365569 39 1 0 -2.758257 0.035234 -2.532145 40 1 0 -5.982871 -1.277192 0.984355 41 1 0 -5.163838 -0.271709 -3.113476 42 1 0 -3.614402 2.120730 2.212643 43 1 0 3.102976 -1.306411 3.217976 44 1 0 -2.867358 4.390620 -1.200697 45 1 0 5.153015 -1.174001 2.194841 46 1 0 3.064993 0.097200 -1.336637 47 1 0 7.281086 -0.447427 1.210464 48 1 0 5.211057 0.819307 -2.343355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599490 4.266339 6.292765 0.000000 5 N 5.073806 3.507977 6.083204 2.957139 0.000000 6 N 2.560102 5.326291 8.705931 3.094879 4.811688 7 N 5.960350 4.644537 6.400453 2.824264 1.353484 8 N 7.159485 4.716055 5.975876 4.772976 2.188156 9 N 9.347891 12.814715 15.748735 9.487335 11.060707 10 C 3.850938 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372677 2.392382 3.829940 12 C 3.663054 2.941151 6.368441 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920821 4.113496 6.398376 2.824426 5.019544 15 C 1.744963 4.151480 7.839286 3.014363 4.312155 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251616 3.613560 3.610532 2.746044 3.612310 18 C 2.534284 6.247431 9.963243 4.362904 5.657031 19 C 6.542923 2.333184 2.343834 4.864742 4.395561 20 C 7.400459 4.108158 2.353839 4.134007 4.585642 21 C 5.943219 3.579001 5.813041 4.189302 1.340436 22 C 1.715500 6.006908 10.147416 5.110987 5.868541 23 C 7.498079 3.587400 1.341171 4.989564 4.889584 24 C 3.981525 7.622531 11.116115 5.149081 6.608087 25 C 7.097746 5.190473 6.301246 4.032668 2.089301 26 C 4.705409 8.724564 12.423112 6.530786 7.790336 27 C 4.969012 8.021674 11.040079 4.836465 6.611097 28 C 6.079411 9.992901 13.521963 7.446835 8.796394 29 C 6.287241 9.382914 12.256990 6.008562 7.767062 30 C 6.759311 10.289142 13.447379 7.223414 8.786731 31 C 8.190315 11.682069 14.707977 8.451907 10.025097 32 H 2.775152 2.359045 6.080672 3.304544 4.075622 33 H 3.333963 3.904392 7.419088 2.568971 2.075253 34 H 3.346744 2.317685 6.385989 3.352949 2.059646 35 H 4.388159 4.965046 6.944413 2.535071 5.202782 36 H 4.787444 3.922600 5.467314 3.117162 5.151432 37 H 3.827441 4.627279 7.092531 3.850672 5.928582 38 H 5.212730 4.584442 6.350309 0.972474 2.488642 39 H 6.458866 4.491710 4.493265 2.328815 3.846626 40 H 6.949308 2.570413 2.608443 5.836263 5.086041 41 H 8.353300 5.191075 2.597685 4.752875 5.390977 42 H 5.823612 3.155201 5.824953 4.845571 2.127998 43 H 2.452356 6.816072 11.106188 6.150535 6.684040 44 H 8.043655 6.192477 6.756519 4.633352 3.130160 45 H 4.439001 8.714944 12.667349 7.041100 8.082529 46 H 4.898498 7.388354 10.112012 3.882988 5.893350 47 H 6.779918 10.859157 14.518443 8.493543 9.732778 48 H 7.108318 9.846499 12.367448 6.149204 8.028321 6 7 8 9 10 6 N 0.000000 7 N 5.130634 0.000000 8 N 6.980676 2.254749 0.000000 9 N 7.612669 10.699739 12.770037 0.000000 10 C 3.203710 2.980869 4.424124 10.335197 0.000000 11 C 2.491527 4.471246 5.864762 10.046487 1.558355 12 C 3.552079 2.430273 3.603374 10.355168 1.549004 13 C 4.652377 3.361870 4.203449 11.780960 1.536038 14 C 3.034602 5.407085 6.926120 10.128260 2.553861 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509606 4.206078 4.390736 12.886563 2.574251 17 C 5.475981 3.643513 4.508988 12.168147 2.548477 18 C 1.379310 6.027485 7.803368 6.864807 4.411491 19 C 6.842478 5.100147 4.861002 14.184869 3.864185 20 C 6.815485 4.634043 4.966955 13.524314 3.842718 21 C 6.049947 2.199939 1.323682 12.302989 3.533973 22 C 2.314203 6.502465 7.985696 7.766000 4.791796 23 C 7.380764 5.253307 5.111293 14.450157 4.328392 24 C 2.458302 6.739532 8.670788 5.389314 5.516490 25 C 6.441087 1.321873 1.355381 11.804613 4.085039 26 C 3.736081 7.975125 9.822372 4.831795 6.819245 27 C 2.841580 6.463112 8.567759 4.832244 5.547752 28 C 4.873935 8.822158 10.749104 3.509358 7.912672 29 C 4.224167 7.477154 9.611504 3.509702 6.842015 30 C 5.069768 8.601045 10.653825 2.595168 7.923365 31 C 6.470882 9.732199 11.800623 1.160012 9.244896 32 H 3.327988 4.960922 5.978870 10.940283 2.140712 33 H 2.964902 2.720524 4.198850 9.370352 2.164795 34 H 3.992227 3.305066 3.917076 10.999733 2.197762 35 H 2.808709 5.334823 7.110636 9.347811 2.830129 36 H 4.068717 5.512474 6.830421 11.092159 2.771375 37 H 3.274917 6.411615 7.883669 10.194373 3.500355 38 H 3.769817 1.992224 4.082007 9.654158 1.934946 39 H 5.247358 3.538587 4.824847 11.464476 2.713656 40 H 7.577941 5.923278 5.389234 15.027908 4.725702 41 H 7.554948 5.217144 5.567840 13.930173 4.711450 42 H 6.376089 3.227750 2.152911 12.899120 3.925111 43 H 3.356780 7.350597 8.733148 7.730573 5.807930 44 H 7.162101 2.101104 2.150446 12.003135 4.923933 45 H 4.091027 8.431447 10.132178 5.633757 7.126277 46 H 2.472851 5.648090 7.819128 5.649815 4.745318 47 H 5.836536 9.803119 11.670645 3.492225 8.900451 48 H 4.856585 7.561869 9.750392 3.492463 7.155124 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075243 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088525 1.393913 3.836889 4.492098 17 C 3.567530 3.638137 1.394850 3.628834 4.912950 18 C 3.672840 4.412584 5.890421 4.293323 2.217687 19 C 4.447603 4.387825 2.448954 4.860067 5.831912 20 C 4.745067 4.797676 2.438531 4.689772 6.168929 21 C 4.829894 2.528359 3.456516 6.032863 5.414474 22 C 3.915445 4.551710 6.182254 4.770530 2.436298 23 C 5.075605 5.073071 2.792454 5.193302 6.529555 24 C 4.941178 5.524757 7.021468 5.352899 3.586029 25 C 5.612395 3.475239 4.082851 6.531306 6.171835 26 C 6.160106 6.704153 8.326895 6.588570 4.722490 27 C 5.226335 5.711876 7.009554 5.442654 4.126745 28 C 7.354076 7.818020 9.424771 7.674236 5.972529 29 C 6.587735 6.982375 8.278110 6.710555 5.511429 30 C 7.538600 7.939923 9.404356 7.728025 6.302940 31 C 8.919307 9.263629 10.706125 9.042025 7.720026 32 H 1.093349 2.820118 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746593 1.088989 2.863067 4.224715 3.073251 35 H 2.167668 4.191984 3.541139 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017886 1.092470 2.726261 38 H 3.224550 2.424405 2.713395 3.781113 3.754931 39 H 3.755497 3.879913 2.130493 3.635173 4.939396 40 H 5.160320 5.068087 3.424301 5.640280 6.474516 41 H 5.626253 5.705572 3.422498 5.392878 7.024642 42 H 4.988222 2.864107 3.753013 6.272140 5.569779 43 H 4.950271 5.422280 7.181829 5.813755 3.495924 44 H 6.467464 4.458351 4.880811 7.254573 7.021086 45 H 6.338490 6.921570 8.607564 6.861642 4.845868 46 H 4.583619 5.064855 6.148630 4.728475 3.726968 47 H 8.289287 8.743619 10.415966 8.630001 6.866005 48 H 7.054985 7.382001 8.513989 7.065217 6.144658 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383873 2.783067 7.992590 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513233 4.145798 6.840048 4.232420 4.778888 22 C 6.655885 7.280906 1.367532 8.011365 8.551162 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770102 1.475711 9.254454 9.142930 25 C 4.685396 4.171396 7.312143 5.296745 4.834331 26 C 9.124474 9.134620 2.509991 10.489727 10.501860 27 C 8.074425 7.529741 2.484106 9.380823 8.907817 28 C 10.313894 10.123485 3.780464 11.671821 11.503570 29 C 9.393291 8.695338 3.763727 10.681458 10.061746 30 C 10.435638 9.928699 4.269675 11.760294 11.305884 31 C 11.783414 11.148099 5.704807 13.093046 12.514811 32 H 2.751407 3.851870 4.310040 3.981765 4.822135 33 H 4.138313 4.472210 3.620816 5.461273 5.724144 34 H 2.923604 4.159667 4.700340 4.202387 5.157164 35 H 4.563382 3.834225 4.110417 5.585211 4.990100 36 H 3.374202 3.007345 5.356599 4.161282 3.855836 37 H 4.556238 4.632461 4.321510 5.524827 5.586081 38 H 3.997423 2.871700 4.913507 5.045310 4.186118 39 H 3.350879 1.082974 6.587726 3.866006 2.145301 40 H 2.151569 3.865455 8.647694 1.082442 3.410000 41 H 3.839308 2.163298 8.902251 3.399921 1.083116 42 H 3.414564 4.632638 7.091809 4.060825 5.146071 43 H 7.573218 8.317964 2.212406 8.918448 9.575398 44 H 5.569858 4.710403 8.037838 6.064805 5.264538 45 H 9.262242 9.535609 2.740303 10.628133 10.875714 46 H 7.297650 6.559064 2.673466 8.561868 7.928766 47 H 11.253150 11.158431 4.654719 12.618741 12.536237 48 H 9.718715 8.766118 4.630887 10.953020 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793278 8.844621 0.000000 24 C 7.844330 2.537825 9.783699 0.000000 25 C 2.091393 7.716374 5.337612 8.016593 0.000000 26 C 8.970016 3.031376 11.090908 1.400558 9.219880 27 C 7.913557 3.763519 9.722094 1.400302 7.724054 28 C 10.000736 4.411472 12.189549 2.421720 10.039198 29 C 9.061567 4.946481 10.952496 2.422072 8.679596 30 C 10.042903 5.207789 12.128158 2.794147 9.795143 31 C 11.275041 6.618963 13.399875 4.229302 10.875916 32 H 4.832791 4.220996 4.847038 5.694017 5.970493 33 H 3.238776 3.841944 6.110400 4.619046 3.884618 34 H 2.644441 4.520556 5.145937 5.959144 4.136297 35 H 6.343656 4.880919 5.734586 4.919086 6.513715 36 H 6.019733 5.791726 4.337007 6.413590 6.495821 37 H 6.910558 4.656843 5.955428 5.393345 7.551927 38 H 3.704339 5.656412 5.086935 5.589533 3.183998 39 H 4.594710 7.261941 3.369082 7.390191 4.181228 40 H 4.723390 8.516583 2.161418 9.974083 6.027768 41 H 5.582920 9.420937 2.144300 9.812203 5.307572 42 H 1.080323 6.936730 4.875456 8.215160 3.150750 43 H 7.627739 1.079889 9.814907 2.942626 8.520991 44 H 3.135670 8.553259 5.900990 8.606420 1.080418 45 H 9.185448 2.744338 11.344480 2.162238 9.660079 46 H 7.223797 4.025720 8.807948 2.146646 6.915103 47 H 10.900802 5.074520 13.184995 3.404343 11.001698 48 H 9.329058 5.884781 11.093807 3.405026 8.709212 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803719 6.149687 8.073709 7.528157 8.391179 33 H 5.758959 4.830547 6.833909 6.069286 6.967627 34 H 7.025217 6.364696 8.232666 7.674892 8.519517 35 H 6.212861 4.763043 7.164329 5.943637 7.049480 36 H 7.669955 6.423688 8.739162 7.662427 8.737014 37 H 6.492283 5.654825 7.606785 6.901440 7.786362 38 H 6.948995 5.179135 7.790944 6.255689 7.490814 39 H 8.783234 6.971788 9.664338 8.044710 9.337180 40 H 11.151331 10.208029 12.382160 11.535927 12.559342 41 H 11.193954 9.449611 12.122887 10.524902 11.819763 42 H 9.272507 8.450345 10.385378 9.655935 10.560207 43 H 2.929249 4.299341 4.257651 5.300003 5.282695 44 H 9.813488 8.163325 10.525538 8.999795 10.154615 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282101 3.310853 0.000000 34 H 9.883876 2.593215 1.778188 0.000000 35 H 8.298816 3.058448 4.284856 4.731617 0.000000 36 H 10.024741 2.492396 4.744209 4.530217 1.775857 37 H 9.105235 2.474202 4.898341 4.856634 1.774408 38 H 8.657936 4.034869 2.573319 3.479223 3.482204 39 H 10.487599 4.308082 4.508497 4.616914 3.521163 40 H 13.918813 4.511532 6.141418 4.677861 6.460456 41 H 12.965118 5.798286 6.571212 6.156886 5.546323 42 H 11.840562 4.756648 3.631757 2.540475 6.742610 43 H 6.622570 5.156267 4.672185 5.294763 5.939026 44 H 11.140244 6.907512 4.774928 5.187968 7.120484 45 H 4.583583 6.827941 6.013148 7.077834 6.645039 46 H 4.597191 5.590495 4.285797 5.829829 3.961686 47 H 2.675920 8.947402 7.748268 9.090545 8.164337 48 H 2.675821 8.060431 6.520221 8.178007 6.188997 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816086 0.000000 39 H 3.154563 4.693015 2.392687 0.000000 40 H 4.968628 6.177916 6.022878 4.948371 0.000000 41 H 4.521349 6.287882 4.732906 2.493788 4.298143 42 H 6.245741 7.042991 4.521809 5.253123 4.320210 43 H 6.830260 5.623419 6.644891 8.319733 9.356417 44 H 7.183595 8.308030 3.707796 4.555661 6.826784 45 H 7.949690 6.654863 7.500680 9.294884 11.201958 46 H 5.632518 5.100700 4.220736 5.945025 9.441388 47 H 9.706965 8.492627 8.837128 10.725134 13.291809 48 H 7.933002 7.349250 6.311282 8.010018 11.864780 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464134 7.607836 0.000000 44 H 5.538037 4.166698 9.360862 0.000000 45 H 11.637431 9.366065 2.294993 10.335428 0.000000 46 H 8.426560 7.829839 4.766137 7.324256 4.295011 47 H 13.175866 11.238837 4.714293 11.498318 2.454709 48 H 10.460490 10.016963 6.315939 8.906219 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550106486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128961650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3211 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003539 -0.000002422 2 9 0.000000385 -0.000002289 -0.000000422 3 9 -0.000000386 0.000002062 0.000000493 4 8 -0.000000329 0.000001703 0.000000541 5 7 0.000000258 -0.000000876 0.000003104 6 7 0.000000237 -0.000000440 -0.000001576 7 7 -0.000000049 0.000000634 0.000004284 8 7 0.000000197 -0.000000686 0.000005699 9 7 -0.000000316 0.000001998 -0.000000642 10 6 0.000000025 0.000000192 0.000000330 11 6 0.000000111 -0.000000449 -0.000001792 12 6 0.000000252 -0.000001271 0.000001495 13 6 -0.000000058 0.000000698 0.000000172 14 6 -0.000000292 0.000001141 -0.000003159 15 6 -0.000000014 -0.000001263 -0.000001753 16 6 0.000000143 -0.000000608 0.000000245 17 6 -0.000000522 0.000002484 0.000000478 18 6 0.000000407 -0.000001494 -0.000001799 19 6 -0.000000133 -0.000000143 -0.000000100 20 6 -0.000000551 0.000002894 0.000000758 21 6 0.000000451 -0.000001751 0.000004364 22 6 0.000000610 -0.000003265 -0.000002367 23 6 -0.000000112 0.000001623 0.000000458 24 6 0.000000059 -0.000000873 -0.000001583 25 6 0.000000149 0.000000417 0.000005746 26 6 0.000000149 -0.000001863 -0.000002220 27 6 -0.000000193 0.000000964 -0.000000719 28 6 0.000000137 -0.000001175 -0.000001921 29 6 -0.000000283 0.000001693 -0.000000482 30 6 0.000000004 0.000000688 -0.000001170 31 6 -0.000000455 0.000001279 -0.000000722 32 1 0.000000215 -0.000001441 -0.000002176 33 1 0.000000308 -0.000001522 0.000001654 34 1 0.000000448 -0.000002625 0.000001121 35 1 -0.000000451 0.000002216 -0.000002763 36 1 -0.000000403 0.000001769 -0.000003100 37 1 -0.000000222 0.000000712 -0.000004521 38 1 -0.000000263 0.000001892 0.000001954 39 1 -0.000000555 0.000003447 0.000000834 40 1 0.000000239 -0.000001180 -0.000000148 41 1 -0.000000737 0.000004300 0.000001014 42 1 0.000000511 -0.000002904 0.000003918 43 1 0.000000764 -0.000004444 -0.000002393 44 1 -0.000000177 0.000001675 0.000006695 45 1 0.000000514 -0.000003250 -0.000002701 46 1 -0.000000299 0.000001763 -0.000000455 47 1 0.000000306 -0.000001964 -0.000002250 48 1 -0.000000540 0.000003072 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000146 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 92 106 DE= 2.82D-11 DEPred=-1.15D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00014 0.00316 0.00406 0.00617 0.00644 Eigenvalues --- 0.00869 0.00908 0.01371 0.01518 0.01688 Eigenvalues --- 0.01834 0.01880 0.01923 0.02071 0.02107 Eigenvalues --- 0.02149 0.02165 0.02192 0.02198 0.02202 Eigenvalues --- 0.02211 0.02220 0.02229 0.02251 0.02266 Eigenvalues --- 0.02277 0.02286 0.02326 0.02446 0.02503 Eigenvalues --- 0.02562 0.02655 0.02901 0.03489 0.03957 Eigenvalues --- 0.05003 0.05249 0.05299 0.05611 0.05682 Eigenvalues --- 0.05737 0.06078 0.06542 0.06607 0.07048 Eigenvalues --- 0.07985 0.08452 0.08686 0.09347 0.12298 Eigenvalues --- 0.14642 0.15414 0.15766 0.15945 0.15981 Eigenvalues --- 0.15995 0.16001 0.16005 0.16006 0.16019 Eigenvalues --- 0.16036 0.16137 0.16185 0.16671 0.17123 Eigenvalues --- 0.17671 0.19830 0.21298 0.21991 0.22297 Eigenvalues --- 0.22886 0.23051 0.23418 0.23982 0.24144 Eigenvalues --- 0.24569 0.24741 0.24930 0.25020 0.25130 Eigenvalues --- 0.25515 0.25909 0.26355 0.26816 0.28071 Eigenvalues --- 0.29013 0.29211 0.29935 0.31307 0.32294 Eigenvalues --- 0.32729 0.32883 0.34383 0.34515 0.34556 Eigenvalues --- 0.34648 0.34662 0.34883 0.35109 0.35147 Eigenvalues --- 0.35484 0.35499 0.35539 0.35649 0.35695 Eigenvalues --- 0.35777 0.35905 0.36021 0.36085 0.36302 Eigenvalues --- 0.36672 0.40835 0.41898 0.42204 0.42708 Eigenvalues --- 0.43106 0.43663 0.44803 0.46053 0.46563 Eigenvalues --- 0.46862 0.47404 0.47657 0.47831 0.48272 Eigenvalues --- 0.48591 0.49074 0.50378 0.50857 0.52428 Eigenvalues --- 0.53542 0.53882 0.55823 0.56782 0.62042 Eigenvalues --- 0.65252 0.67070 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.37645261D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19047 0.80953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 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3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.533290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700265 2.596328 2 9 0 -3.549665 -1.002009 1.765910 3 9 0 -6.991686 -0.957355 -1.399745 4 8 0 -0.814810 0.237196 -1.265028 5 7 0 -2.120120 2.019274 0.700939 6 7 0 1.556026 -1.052318 0.249753 7 7 0 -1.849537 2.725942 -0.421256 8 7 0 -3.659740 3.572192 0.623212 9 7 0 8.633993 0.988738 -1.670977 10 6 0 -1.514324 -0.222073 -0.134157 11 6 0 -0.878577 -1.580384 0.289266 12 6 0 -1.368067 0.817731 1.004627 13 6 0 -2.998790 -0.433051 -0.467718 14 6 0 -0.819052 -2.561664 -0.885896 15 6 0 0.489753 -1.407737 0.898003 16 6 0 -3.943014 -0.807276 0.486951 17 6 0 -3.470913 -0.246519 -1.766915 18 6 0 2.659374 -0.983852 1.074636 19 6 0 -5.286035 -0.989788 0.207509 20 6 0 -4.810005 -0.418954 -2.100425 21 6 0 -3.204876 2.529809 1.300464 22 6 0 2.418029 -1.299646 2.383135 23 6 0 -5.695230 -0.787692 -1.101154 24 6 0 3.954499 -0.573914 0.498160 25 6 0 -2.799924 3.644697 -0.422024 26 6 0 5.152634 -0.726675 1.207172 27 6 0 3.991160 -0.017149 -0.786175 28 6 0 6.358192 -0.324389 0.655398 29 6 0 5.191294 0.386638 -1.349572 30 6 0 6.380419 0.235355 -0.627562 31 6 0 7.626709 0.651714 -1.204692 32 1 0 -1.529839 -1.997154 1.062293 33 1 0 -0.314045 1.082039 1.108807 34 1 0 -1.736542 0.429509 1.952998 35 1 0 -0.160761 -2.178908 -1.666570 36 1 0 -1.815328 -2.714728 -1.307436 37 1 0 -0.436290 -3.526739 -0.545873 38 1 0 -1.013353 1.183863 -1.365576 39 1 0 -2.758260 0.035226 -2.532145 40 1 0 -5.982870 -1.277185 0.984365 41 1 0 -5.163843 -0.271714 -3.113470 42 1 0 -3.614401 2.120738 2.212630 43 1 0 3.102979 -1.306414 3.217976 44 1 0 -2.867349 4.390614 -1.200718 45 1 0 5.153020 -1.174055 2.194818 46 1 0 3.064984 0.097252 -1.336612 47 1 0 7.281091 -0.447473 1.210445 48 1 0 5.211048 0.819368 -2.343328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599494 4.266339 6.292765 0.000000 5 N 5.073812 3.507978 6.083202 2.957138 0.000000 6 N 2.560102 5.326288 8.705931 3.094878 4.811684 7 N 5.960355 4.644540 6.400454 2.824263 1.353484 8 N 7.159491 4.716057 5.975869 4.772973 2.188156 9 N 9.347890 12.814710 15.748736 9.487333 11.060694 10 C 3.850940 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372678 2.392382 3.829940 12 C 3.663059 2.941152 6.368439 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920819 4.113496 6.398379 2.824425 5.019544 15 C 1.744963 4.151478 7.839286 3.014365 4.312155 16 C 5.234455 1.352176 3.588391 3.734436 3.370180 17 C 6.251618 3.613560 3.610532 2.746043 3.612307 18 C 2.534284 6.247428 9.963243 4.362905 5.657030 19 C 6.542923 2.333184 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585639 21 C 5.943226 3.579003 5.813034 4.189300 1.340436 22 C 1.715500 6.006906 10.147417 5.110990 5.868544 23 C 7.498080 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622528 11.116116 5.149082 6.608082 25 C 7.097752 5.190476 6.301244 4.032666 2.089301 26 C 4.705409 8.724563 12.423113 6.530790 7.790344 27 C 4.969011 8.021666 11.040079 4.836459 6.611072 28 C 6.079410 9.992900 13.521964 7.446837 8.796398 29 C 6.287240 9.382906 12.256991 6.008557 7.767038 30 C 6.759310 10.289137 13.447379 7.223413 8.786721 31 C 8.190314 11.682063 14.707978 8.451905 10.025085 32 H 2.775152 2.359044 6.080673 3.304544 4.075623 33 H 3.333969 3.904392 7.419087 2.568972 2.075253 34 H 3.346750 2.317684 6.385985 3.352949 2.059646 35 H 4.388157 4.965046 6.944416 2.535070 5.202781 36 H 4.787442 3.922600 5.467318 3.117161 5.151432 37 H 3.827437 4.627278 7.092534 3.850671 5.928582 38 H 5.212733 4.584443 6.350310 0.972474 2.488640 39 H 6.458868 4.491710 4.493266 2.328815 3.846623 40 H 6.949307 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390974 42 H 5.823620 3.155201 5.824942 4.845569 2.127998 43 H 2.452357 6.816071 11.106189 6.150538 6.684044 44 H 8.043661 6.192481 6.756517 4.633350 3.130160 45 H 4.439002 8.714946 12.667348 7.041105 8.082549 46 H 4.898496 7.388342 10.112012 3.882977 5.893309 47 H 6.779918 10.859158 14.518444 8.493547 9.732790 48 H 7.108316 9.846488 12.367449 6.149196 8.028285 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980672 2.254749 0.000000 9 N 7.612669 10.699723 12.770021 0.000000 10 C 3.203708 2.980869 4.424123 10.335194 0.000000 11 C 2.491527 4.471246 5.864761 10.046488 1.558355 12 C 3.552075 2.430273 3.603373 10.355159 1.549004 13 C 4.652377 3.361872 4.203446 11.780958 1.536038 14 C 3.034604 5.407085 6.926118 10.128266 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509605 4.206080 4.390734 12.886560 2.574251 17 C 5.475982 3.643512 4.508982 12.168148 2.548477 18 C 1.379310 6.027482 7.803367 6.864807 4.411491 19 C 6.842477 5.100149 4.860998 14.184867 3.864185 20 C 6.815486 4.634043 4.966947 13.524316 3.842718 21 C 6.049943 2.199939 1.323682 12.302975 3.533971 22 C 2.314203 6.502467 7.985700 7.765998 4.791798 23 C 7.380765 5.253307 5.111286 14.450157 4.328392 24 C 2.458302 6.739526 8.670783 5.389314 5.516489 25 C 6.441082 1.321873 1.355381 11.804596 4.085038 26 C 3.736079 7.975132 9.822383 4.831795 6.819247 27 C 2.841583 6.463084 8.567731 4.832244 5.547745 28 C 4.873934 8.822161 10.749110 3.509358 7.912673 29 C 4.224169 7.477125 9.611474 3.509701 6.842008 30 C 5.069768 8.601032 10.653813 2.595168 7.923362 31 C 6.470883 9.732185 11.800608 1.160012 9.244893 32 H 3.327988 4.960923 5.978870 10.940284 2.140712 33 H 2.964898 2.720523 4.198850 9.370341 2.164795 34 H 3.992225 3.305066 3.917076 10.999724 2.197762 35 H 2.808711 5.334822 7.110634 9.347818 2.830129 36 H 4.068719 5.512474 6.830419 11.092165 2.771375 37 H 3.274920 6.411615 7.883667 10.194382 3.500355 38 H 3.769814 1.992222 4.082004 9.654151 1.934946 39 H 5.247359 3.538585 4.824839 11.464477 2.713655 40 H 7.577940 5.923280 5.389232 15.027905 4.725701 41 H 7.554949 5.217143 5.567830 13.930176 4.711450 42 H 6.376087 3.227751 2.152911 12.899108 3.925110 43 H 3.356780 7.350599 8.733153 7.730569 5.807932 44 H 7.162096 2.101104 2.150446 12.003116 4.923932 45 H 4.091022 8.431466 10.132204 5.633757 7.126281 46 H 2.472857 5.648044 7.819081 5.649815 4.745307 47 H 5.836534 9.803130 11.670661 3.492225 8.900454 48 H 4.856589 7.561827 9.750347 3.492463 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836890 4.492097 17 C 3.567531 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412583 5.890421 4.293324 2.217687 19 C 4.447603 4.387824 2.448954 4.860069 5.831911 20 C 4.745068 4.797675 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456513 6.032862 5.414474 22 C 3.915445 4.551713 6.182255 4.770529 2.436298 23 C 5.075605 5.073069 2.792453 5.193305 6.529555 24 C 4.941178 5.524753 7.021467 5.352901 3.586029 25 C 5.612395 3.475239 4.082850 6.531305 6.171834 26 C 6.160104 6.704160 8.326896 6.588563 4.722488 27 C 5.226338 5.711857 7.009550 5.442668 4.126747 28 C 7.354074 7.818023 9.424772 7.674231 5.972528 29 C 6.587738 6.982357 8.278106 6.710569 5.511430 30 C 7.538601 7.939915 9.404355 7.728030 6.302940 31 C 8.919308 9.263620 10.706124 9.042030 7.720027 32 H 1.093349 2.820119 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746594 1.088989 2.863066 4.224716 3.073251 35 H 2.167668 4.191984 3.541140 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781113 3.754931 39 H 3.755498 3.879911 2.130493 3.635175 4.939397 40 H 5.160320 5.068086 3.424301 5.640282 6.474515 41 H 5.626254 5.705571 3.422498 5.392881 7.024643 42 H 4.988222 2.864107 3.753009 6.272139 5.569780 43 H 4.950271 5.422283 7.181830 5.813754 3.495924 44 H 6.467463 4.458350 4.880811 7.254571 7.021085 45 H 6.338485 6.921585 8.607566 6.861625 4.845864 46 H 4.583625 5.064823 6.148623 4.728501 3.726971 47 H 8.289284 8.743628 10.415968 8.629992 6.866003 48 H 7.054990 7.381975 8.513983 7.065238 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513230 4.145791 6.840047 4.232415 4.778880 22 C 6.655885 7.280908 1.367531 8.011365 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900968 7.770102 1.475710 9.254453 9.142931 25 C 4.685397 4.171393 7.312140 5.296745 4.834327 26 C 9.124474 9.134621 2.509990 10.489727 10.501861 27 C 8.074420 7.529741 2.484106 9.380820 8.907817 28 C 10.313893 10.123486 3.780464 11.671821 11.503571 29 C 9.393286 8.695337 3.763727 10.681455 10.061746 30 C 10.435635 9.928699 4.269674 11.760292 11.305886 31 C 11.783411 11.148100 5.704807 13.093044 12.514812 32 H 2.751407 3.851871 4.310040 3.981765 4.822136 33 H 4.138312 4.472210 3.620814 5.461272 5.724143 34 H 2.923602 4.159664 4.700339 4.202385 5.157161 35 H 4.563383 3.834228 4.110417 5.585213 4.990104 36 H 3.374203 3.007347 5.356600 4.161284 3.855840 37 H 4.556239 4.632464 4.321511 5.524829 5.586084 38 H 3.997424 2.871701 4.913506 5.045311 4.186119 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414559 4.632631 7.091809 4.060818 5.146062 43 H 7.573218 8.317966 2.212405 8.918448 9.575400 44 H 5.569860 4.710400 8.037835 6.064806 5.264535 45 H 9.262244 9.535610 2.740302 10.628134 10.875714 46 H 7.297642 6.559062 2.673466 8.561863 7.928766 47 H 11.253151 11.158433 4.654719 12.618741 12.536238 48 H 9.718708 8.766117 4.630887 10.953016 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793271 8.844621 0.000000 24 C 7.844325 2.537825 9.783699 0.000000 25 C 2.091393 7.716377 5.337610 8.016586 0.000000 26 C 8.970026 3.031377 11.090908 1.400558 9.219889 27 C 7.913532 3.763517 9.722093 1.400302 7.724024 28 C 10.000742 4.411472 12.189549 2.421720 10.039202 29 C 9.061541 4.946478 10.952495 2.422072 8.679565 30 C 10.042892 5.207788 12.128158 2.794147 9.795130 31 C 11.275029 6.618961 13.399875 4.229302 10.875900 32 H 4.832791 4.220995 4.847038 5.694016 5.970494 33 H 3.238777 3.841947 6.110399 4.619041 3.884618 34 H 2.644441 4.520559 5.145934 5.959141 4.136297 35 H 6.343654 4.880919 5.734589 4.919088 6.513713 36 H 6.019731 5.791725 4.337010 6.413592 6.495819 37 H 6.910557 4.656841 5.955431 5.393348 7.551926 38 H 3.704337 5.656414 5.086936 5.589530 3.183996 39 H 4.594704 7.261944 3.369083 7.390192 4.181223 40 H 4.723386 8.516582 2.161418 9.974081 6.027769 41 H 5.582911 9.420939 2.144300 9.812205 5.307567 42 H 1.080323 6.936736 4.875446 8.215157 3.150750 43 H 7.627745 1.079889 9.814908 2.942625 8.520995 44 H 3.135670 8.553261 5.900989 8.606413 1.080418 45 H 9.185472 2.744342 11.344480 2.162237 9.660101 46 H 7.223756 4.025716 8.807946 2.146646 6.915055 47 H 10.900817 5.074521 13.184996 3.404343 11.001712 48 H 9.329019 5.884778 11.093805 3.405026 8.709165 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149690 8.073707 7.528160 8.391180 33 H 5.758967 4.830524 6.833913 6.069264 6.967618 34 H 7.025223 6.364679 8.232670 7.674875 8.519510 35 H 6.212853 4.763061 7.164324 5.943653 7.049486 36 H 7.669948 6.423702 8.739157 7.662440 8.737018 37 H 6.492272 5.654845 7.606779 6.901460 7.786369 38 H 6.948998 5.179120 7.790946 6.255674 7.490808 39 H 8.783236 6.971788 9.664340 8.044711 9.337181 40 H 11.151330 10.208025 12.382159 11.535922 12.559340 41 H 11.193956 9.449613 12.122890 10.524905 11.819766 42 H 9.272519 8.450322 10.385385 9.655912 10.560198 43 H 2.929252 4.299336 4.257651 5.299998 5.282691 44 H 9.813497 8.163294 10.525542 8.999762 10.154601 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282091 3.310853 0.000000 34 H 9.883868 2.593217 1.778188 0.000000 35 H 8.298822 3.058448 4.284856 4.731617 0.000000 36 H 10.024747 2.492396 4.744209 4.530217 1.775857 37 H 9.105244 2.474203 4.898341 4.856635 1.774408 38 H 8.657929 4.034870 2.573319 3.479222 3.482203 39 H 10.487601 4.308082 4.508497 4.616912 3.521166 40 H 13.918810 4.511531 6.141417 4.677858 6.460457 41 H 12.965122 5.798287 6.571211 6.156883 5.546327 42 H 11.840552 4.756648 3.631758 2.540476 6.742608 43 H 6.622567 5.156267 4.672189 5.294767 5.939026 44 H 11.140227 6.907513 4.774928 5.187968 7.120482 45 H 4.583584 6.827936 6.013167 7.077850 6.645022 46 H 4.597191 5.590500 4.285757 5.829801 3.961718 47 H 2.675920 8.947399 7.748278 9.090554 8.164327 48 H 2.675821 8.060435 6.520190 8.177983 6.189022 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154565 4.693017 2.392687 0.000000 40 H 4.968631 6.177918 6.022880 4.948371 0.000000 41 H 4.521353 6.287885 4.732907 2.493788 4.298143 42 H 6.245739 7.042990 4.521807 5.253116 4.320204 43 H 6.830259 5.623417 6.644893 8.319736 9.356416 44 H 7.183594 8.308029 3.707794 4.555656 6.826786 45 H 7.949675 6.654840 7.500689 9.294885 11.201959 46 H 5.632542 5.100735 4.220710 5.945025 9.441381 47 H 9.706956 8.492614 8.837133 10.725136 13.291809 48 H 7.933023 7.349280 6.311261 8.010019 11.864774 41 42 43 44 45 41 H 0.000000 42 H 6.040856 0.000000 43 H 10.464137 7.607843 0.000000 44 H 5.538033 4.166697 9.360865 0.000000 45 H 11.637431 9.366090 2.295003 10.335450 0.000000 46 H 8.426563 7.829802 4.766130 7.324207 4.295011 47 H 13.175868 11.238853 4.714295 11.498331 2.454709 48 H 10.460494 10.016928 6.315932 8.906169 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552739685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131594727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2773 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000570 -0.000003541 -0.000002351 2 9 0.000000404 -0.000002304 -0.000000363 3 9 -0.000000363 0.000002051 0.000000498 4 8 -0.000000291 0.000001700 0.000000630 5 7 0.000000185 -0.000000912 0.000003363 6 7 0.000000020 -0.000000435 -0.000001642 7 7 -0.000000011 0.000000583 0.000004181 8 7 0.000000299 -0.000000769 0.000005801 9 7 -0.000000346 0.000001962 -0.000000618 10 6 -0.000000033 0.000000185 0.000000188 11 6 0.000000032 -0.000000400 -0.000001800 12 6 0.000000282 -0.000001366 0.000001530 13 6 -0.000000114 0.000000682 0.000000282 14 6 -0.000000282 0.000001187 -0.000003122 15 6 0.000000201 -0.000001244 -0.000001900 16 6 0.000000124 -0.000000565 -0.000000046 17 6 -0.000000427 0.000002444 0.000000607 18 6 0.000000246 -0.000001546 -0.000001838 19 6 0.000000001 -0.000000158 0.000000034 20 6 -0.000000504 0.000002927 0.000000697 21 6 0.000000398 -0.000001679 0.000004285 22 6 0.000000537 -0.000003303 -0.000002203 23 6 -0.000000260 0.000001607 0.000000442 24 6 0.000000115 -0.000000824 -0.000001598 25 6 0.000000007 0.000000620 0.000005684 26 6 0.000000290 -0.000001800 -0.000002092 27 6 -0.000000176 0.000000910 -0.000000856 28 6 0.000000151 -0.000001082 -0.000001883 29 6 -0.000000255 0.000001625 -0.000000572 30 6 -0.000000120 0.000000626 -0.000001093 31 6 -0.000000329 0.000001344 -0.000000794 32 1 0.000000205 -0.000001427 -0.000002195 33 1 0.000000306 -0.000001507 0.000001646 34 1 0.000000482 -0.000002605 0.000001115 35 1 -0.000000455 0.000002207 -0.000002767 36 1 -0.000000386 0.000001772 -0.000003097 37 1 -0.000000222 0.000000710 -0.000004516 38 1 -0.000000276 0.000001830 0.000001953 39 1 -0.000000596 0.000003448 0.000000822 40 1 0.000000212 -0.000001181 -0.000000166 41 1 -0.000000741 0.000004298 0.000000990 42 1 0.000000596 -0.000002898 0.000003834 43 1 0.000000746 -0.000004446 -0.000002379 44 1 -0.000000151 0.000001659 0.000006704 45 1 0.000000493 -0.000003137 -0.000002678 46 1 -0.000000313 0.000001669 -0.000000481 47 1 0.000000277 -0.000001869 -0.000002217 48 1 -0.000000530 0.000002955 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000011 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 92 107 DE= -7.05D-11 DEPred=-6.53D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00172 0.00292 0.00341 0.00453 0.00518 Eigenvalues --- 0.00635 0.00877 0.01191 0.01497 0.01579 Eigenvalues --- 0.01673 0.01876 0.01911 0.02066 0.02103 Eigenvalues --- 0.02145 0.02164 0.02175 0.02198 0.02199 Eigenvalues --- 0.02208 0.02217 0.02228 0.02249 0.02266 Eigenvalues --- 0.02274 0.02285 0.02318 0.02364 0.02495 Eigenvalues --- 0.02516 0.02638 0.02815 0.03511 0.03941 Eigenvalues --- 0.04956 0.05197 0.05307 0.05580 0.05612 Eigenvalues --- 0.05670 0.06065 0.06436 0.06523 0.06792 Eigenvalues --- 0.07707 0.08098 0.08814 0.09322 0.12263 Eigenvalues --- 0.13738 0.15386 0.15448 0.15588 0.15984 Eigenvalues --- 0.15994 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16030 0.16070 0.16151 0.16490 0.16914 Eigenvalues --- 0.17685 0.19859 0.20051 0.21946 0.22229 Eigenvalues --- 0.22519 0.23023 0.23212 0.23666 0.24112 Eigenvalues --- 0.24289 0.24539 0.24735 0.24891 0.25048 Eigenvalues --- 0.25571 0.25977 0.26359 0.26658 0.27176 Eigenvalues --- 0.28836 0.29031 0.29161 0.30043 0.31761 Eigenvalues --- 0.32642 0.32735 0.33661 0.34516 0.34527 Eigenvalues --- 0.34605 0.34685 0.34786 0.35096 0.35162 Eigenvalues --- 0.35470 0.35489 0.35526 0.35621 0.35650 Eigenvalues --- 0.35740 0.35780 0.36020 0.36062 0.36305 Eigenvalues --- 0.36508 0.40209 0.41560 0.41858 0.42188 Eigenvalues --- 0.42689 0.43566 0.44136 0.45740 0.46460 Eigenvalues --- 0.46573 0.46907 0.47488 0.47800 0.47897 Eigenvalues --- 0.48184 0.49024 0.49709 0.50675 0.51438 Eigenvalues --- 0.52474 0.53579 0.55352 0.56432 0.61352 Eigenvalues --- 0.64406 0.65855 1.27572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.63079465D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98573 0.01427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 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0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 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D43 1.20052 -0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 -0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D49 0.06285 0.00000 0.00000 0.00000 0.00000 0.06285 D50 1.14811 -0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00008 -0.00000 0.00000 0.00000 0.00000 -2.00008 D52 -0.97060 -0.00000 0.00000 -0.00000 -0.00000 -0.97060 D53 2.16440 -0.00000 0.00000 -0.00000 -0.00000 2.16440 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 -0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 0.00000 -0.00000 0.00000 0.00000 -3.12423 D61 1.05654 0.00000 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0.00000 0.00000 0.00287 D80 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D82 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 -0.00000 0.00000 0.00000 -3.12337 D87 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D89 -2.92623 -0.00000 -0.00000 0.00000 0.00000 -2.92623 D90 0.21698 -0.00000 -0.00000 0.00000 0.00000 0.21698 D91 0.22998 -0.00000 -0.00000 0.00000 0.00000 0.22998 D92 -2.90999 0.00000 -0.00000 0.00000 0.00000 -2.90999 D93 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 -0.00000 0.00000 0.00000 0.02392 D103 0.00928 0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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=-3.449540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700267 2.596327 2 9 0 -3.549664 -1.002008 1.765911 3 9 0 -6.991687 -0.957354 -1.399741 4 8 0 -0.814811 0.237194 -1.265030 5 7 0 -2.120119 2.019274 0.700937 6 7 0 1.556026 -1.052319 0.249752 7 7 0 -1.849538 2.725939 -0.421261 8 7 0 -3.659735 3.572196 0.623214 9 7 0 8.633993 0.988742 -1.670973 10 6 0 -1.514325 -0.222074 -0.134159 11 6 0 -0.878577 -1.580385 0.289264 12 6 0 -1.368066 0.817730 1.004625 13 6 0 -2.998791 -0.433052 -0.467718 14 6 0 -0.819052 -2.561665 -0.885898 15 6 0 0.489752 -1.407739 0.898002 16 6 0 -3.943013 -0.807275 0.486952 17 6 0 -3.470915 -0.246520 -1.766914 18 6 0 2.659374 -0.983853 1.074635 19 6 0 -5.286035 -0.989787 0.207511 20 6 0 -4.810007 -0.418955 -2.100424 21 6 0 -3.204870 2.529813 1.300465 22 6 0 2.418028 -1.299647 2.383134 23 6 0 -5.695231 -0.787692 -1.101152 24 6 0 3.954498 -0.573915 0.498160 25 6 0 -2.799923 3.644696 -0.422026 26 6 0 5.152633 -0.726675 1.207173 27 6 0 3.991160 -0.017148 -0.786174 28 6 0 6.358192 -0.324389 0.655400 29 6 0 5.191294 0.386641 -1.349570 30 6 0 6.380419 0.235357 -0.627560 31 6 0 7.626708 0.651717 -1.204689 32 1 0 -1.529840 -1.997156 1.062292 33 1 0 -0.314043 1.082038 1.108803 34 1 0 -1.736540 0.429509 1.952996 35 1 0 -0.160761 -2.178910 -1.666571 36 1 0 -1.815328 -2.714729 -1.307439 37 1 0 -0.436291 -3.526740 -0.545875 38 1 0 -1.013355 1.183860 -1.365579 39 1 0 -2.758262 0.035224 -2.532146 40 1 0 -5.982870 -1.277183 0.984368 41 1 0 -5.163846 -0.271715 -3.113469 42 1 0 -3.614392 2.120743 2.212634 43 1 0 3.102977 -1.306415 3.217975 44 1 0 -2.867350 4.390613 -1.200721 45 1 0 5.153019 -1.174057 2.194818 46 1 0 3.064984 0.097254 -1.336611 47 1 0 7.281090 -0.447472 1.210446 48 1 0 5.211048 0.819371 -2.343325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599495 4.266339 6.292765 0.000000 5 N 5.073811 3.507978 6.083201 2.957138 0.000000 6 N 2.560102 5.326287 8.705932 3.094879 4.811683 7 N 5.960356 4.644539 6.400451 2.824262 1.353484 8 N 7.159490 4.716059 5.975874 4.772975 2.188155 9 N 9.347890 12.814708 15.748737 9.487334 11.060690 10 C 3.850940 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372678 2.392382 3.829941 12 C 3.663059 2.941152 6.368439 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920819 4.113497 6.398380 2.824425 5.019544 15 C 1.744963 4.151477 7.839286 3.014365 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370180 17 C 6.251618 3.613560 3.610532 2.746043 3.612307 18 C 2.534284 6.247426 9.963243 4.362906 5.657028 19 C 6.542921 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585639 21 C 5.943224 3.579005 5.813039 4.189302 1.340436 22 C 1.715500 6.006904 10.147416 5.110991 5.868543 23 C 7.498078 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622526 11.116116 5.149083 6.608080 25 C 7.097752 5.190476 6.301244 4.032666 2.089301 26 C 4.705409 8.724561 12.423113 6.530791 7.790342 27 C 4.969011 8.021664 11.040080 4.836460 6.611069 28 C 6.079410 9.992897 13.521964 7.446838 8.796396 29 C 6.287240 9.382904 12.256992 6.008558 7.767034 30 C 6.759310 10.289135 13.447380 7.223413 8.786717 31 C 8.190313 11.682061 14.707979 8.451906 10.025082 32 H 2.775151 2.359044 6.080672 3.304545 4.075624 33 H 3.333969 3.904392 7.419086 2.568972 2.075253 34 H 3.346749 2.317684 6.385985 3.352949 2.059645 35 H 4.388157 4.965047 6.944418 2.535069 5.202780 36 H 4.787443 3.922602 5.467320 3.117160 5.151432 37 H 3.827438 4.627280 7.092535 3.850671 5.928582 38 H 5.212735 4.584442 6.350309 0.972474 2.488640 39 H 6.458868 4.491710 4.493266 2.328815 3.846623 40 H 6.949304 2.570413 2.608444 5.836263 5.086041 41 H 8.353301 5.191075 2.597685 4.752875 5.390974 42 H 5.823618 3.155206 5.824951 4.845571 2.127998 43 H 2.452357 6.816068 11.106187 6.150539 6.684042 44 H 8.043661 6.192480 6.756516 4.633350 3.130160 45 H 4.439002 8.714944 12.667348 7.041106 8.082547 46 H 4.898496 7.388341 10.112013 3.882978 5.893306 47 H 6.779918 10.859156 14.518444 8.493548 9.732788 48 H 7.108316 9.846487 12.367451 6.149197 8.028281 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980671 2.254748 0.000000 9 N 7.612669 10.699722 12.770014 0.000000 10 C 3.203708 2.980868 4.424125 10.335193 0.000000 11 C 2.491527 4.471246 5.864763 10.046488 1.558355 12 C 3.552074 2.430273 3.603373 10.355155 1.549004 13 C 4.652377 3.361869 4.203449 11.780958 1.536038 14 C 3.034605 5.407083 6.926120 10.128267 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509605 4.206078 4.390738 12.886559 2.574251 17 C 5.475983 3.643509 4.508986 12.168149 2.548477 18 C 1.379310 6.027482 7.803364 6.864807 4.411490 19 C 6.842477 5.100146 4.861003 14.184867 3.864185 20 C 6.815486 4.634040 4.966952 13.524318 3.842718 21 C 6.049942 2.199939 1.323682 12.302968 3.533974 22 C 2.314203 6.502468 7.985698 7.765998 4.791797 23 C 7.380765 5.253304 5.111291 14.450158 4.328392 24 C 2.458302 6.739526 8.670779 5.389314 5.516488 25 C 6.441082 1.321873 1.355381 11.804592 4.085039 26 C 3.736079 7.975133 9.822379 4.831795 6.819246 27 C 2.841584 6.463082 8.567727 4.832244 5.547745 28 C 4.873934 8.822161 10.749105 3.509358 7.912672 29 C 4.224169 7.477124 9.611469 3.509702 6.842008 30 C 5.069769 8.601032 10.653807 2.595168 7.923362 31 C 6.470883 9.732184 11.800603 1.160012 9.244892 32 H 3.327988 4.960923 5.978872 10.940284 2.140712 33 H 2.964896 2.720524 4.198849 9.370337 2.164795 34 H 3.992223 3.305066 3.917076 10.999720 2.197762 35 H 2.808711 5.334820 7.110636 9.347820 2.830129 36 H 4.068719 5.512472 6.830423 11.092166 2.771375 37 H 3.274921 6.411614 7.883670 10.194384 3.500355 38 H 3.769815 1.992221 4.082006 9.654152 1.934946 39 H 5.247360 3.538582 4.824844 11.464480 2.713655 40 H 7.577940 5.923277 5.389236 15.027905 4.725701 41 H 7.554951 5.217140 5.567836 13.930180 4.711450 42 H 6.376085 3.227751 2.152911 12.899099 3.925113 43 H 3.356780 7.350601 8.733150 7.730569 5.807932 44 H 7.162097 2.101104 2.150446 12.003114 4.923932 45 H 4.091022 8.431467 10.132200 5.633757 7.126281 46 H 2.472857 5.648042 7.819078 5.649815 4.745306 47 H 5.836534 9.803130 11.670656 3.492225 8.900454 48 H 4.856589 7.561825 9.750342 3.492463 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836891 4.492096 17 C 3.567531 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412581 5.890421 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860070 5.831911 20 C 4.745068 4.797674 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456517 6.032865 5.414473 22 C 3.915445 4.551712 6.182254 4.770530 2.436298 23 C 5.075606 5.073069 2.792453 5.193306 6.529555 24 C 4.941178 5.524751 7.021467 5.352902 3.586029 25 C 5.612395 3.475239 4.082851 6.531306 6.171834 26 C 6.160104 6.704158 8.326896 6.588563 4.722488 27 C 5.226338 5.711854 7.009550 5.442670 4.126747 28 C 7.354074 7.818021 9.424772 7.674232 5.972527 29 C 6.587738 6.982354 8.278106 6.710570 5.511430 30 C 7.538601 7.939912 9.404355 7.728031 6.302940 31 C 8.919308 9.263616 10.706124 9.042031 7.720027 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863066 4.224716 3.073250 35 H 2.167668 4.191983 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754932 39 H 3.755498 3.879911 2.130493 3.635175 4.939398 40 H 5.160320 5.068085 3.424301 5.640284 6.474515 41 H 5.626254 5.705570 3.422498 5.392882 7.024644 42 H 4.988225 2.864107 3.753015 6.272143 5.569780 43 H 4.950271 5.422282 7.181829 5.813755 3.495924 44 H 6.467464 4.458351 4.880811 7.254571 7.021086 45 H 6.338485 6.921584 8.607566 6.861626 4.845864 46 H 4.583625 5.064820 6.148623 4.728502 3.726972 47 H 8.289284 8.743626 10.415968 8.629993 6.866003 48 H 7.054990 7.381972 8.513984 7.065239 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796948 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145796 6.840044 4.232420 4.778885 22 C 6.655883 7.280908 1.367531 8.011363 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900967 7.770104 1.475710 9.254453 9.142932 25 C 4.685397 4.171393 7.312140 5.296745 4.834327 26 C 9.124473 9.134622 2.509990 10.489726 10.501862 27 C 8.074420 7.529742 2.484106 9.380820 8.907819 28 C 10.313893 10.123487 3.780464 11.671820 11.503572 29 C 9.393285 8.695339 3.763727 10.681455 10.061749 30 C 10.435635 9.928701 4.269674 11.760292 11.305887 31 C 11.783411 11.148101 5.704807 13.093044 12.514814 32 H 2.751407 3.851870 4.310040 3.981764 4.822135 33 H 4.138312 4.472209 3.620812 5.461272 5.724143 34 H 2.923601 4.159664 4.700337 4.202385 5.157161 35 H 4.563384 3.834229 4.110418 5.585215 4.990106 36 H 3.374206 3.007347 5.356600 4.161287 3.855841 37 H 4.556240 4.632464 4.321512 5.524830 5.586085 38 H 3.997423 2.871700 4.913508 5.045310 4.186118 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414566 4.632637 7.091805 4.060826 5.146069 43 H 7.573217 8.317966 2.212405 8.918446 9.575400 44 H 5.569859 4.710400 8.037835 6.064805 5.264535 45 H 9.262243 9.535611 2.740302 10.628132 10.875715 46 H 7.297642 6.559063 2.673466 8.561863 7.928768 47 H 11.253150 11.158434 4.654719 12.618741 12.536239 48 H 9.718708 8.766119 4.630887 10.953016 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793276 8.844621 0.000000 24 C 7.844321 2.537825 9.783699 0.000000 25 C 2.091393 7.716377 5.337610 8.016585 0.000000 26 C 8.970021 3.031377 11.090908 1.400558 9.219888 27 C 7.913527 3.763517 9.722094 1.400302 7.724022 28 C 10.000736 4.411472 12.189549 2.421720 10.039201 29 C 9.061536 4.946478 10.952497 2.422072 8.679563 30 C 10.042887 5.207788 12.128159 2.794147 9.795128 31 C 11.275023 6.618961 13.399876 4.229302 10.875897 32 H 4.832794 4.220995 4.847038 5.694016 5.970495 33 H 3.238776 3.841946 6.110399 4.619038 3.884618 34 H 2.644441 4.520557 5.145933 5.959138 4.136297 35 H 6.343656 4.880919 5.734592 4.919089 6.513713 36 H 6.019735 5.791726 4.337012 6.413593 6.495820 37 H 6.910560 4.656842 5.955432 5.393349 7.551927 38 H 3.704338 5.656416 5.086935 5.589531 3.183997 39 H 4.594708 7.261945 3.369083 7.390194 4.181224 40 H 4.723391 8.516580 2.161418 9.974080 6.027769 41 H 5.582916 9.420940 2.144300 9.812207 5.307567 42 H 1.080323 6.936731 4.875454 8.215151 3.150750 43 H 7.627741 1.079889 9.814907 2.942625 8.520995 44 H 3.135670 8.553262 5.900988 8.606413 1.080418 45 H 9.185468 2.744342 11.344480 2.162237 9.660101 46 H 7.223752 4.025716 8.807947 2.146646 6.915053 47 H 10.900811 5.074521 13.184996 3.404342 11.001711 48 H 9.329013 5.884778 11.093807 3.405026 8.709162 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149690 8.073707 7.528160 8.391180 33 H 5.758964 4.830519 6.833910 6.069259 6.967614 34 H 7.025221 6.364676 8.232667 7.674872 8.519506 35 H 6.212854 4.763062 7.164324 5.943654 7.049487 36 H 7.669949 6.423703 8.739158 7.662442 8.737019 37 H 6.492273 5.654847 7.606780 6.901462 7.786371 38 H 6.949000 5.179121 7.790948 6.255675 7.490809 39 H 8.783238 6.971790 9.664342 8.044714 9.337184 40 H 11.151329 10.208025 12.382158 11.535922 12.559339 41 H 11.193958 9.449616 12.122892 10.524908 11.819768 42 H 9.272512 8.450316 10.385378 9.655905 10.560191 43 H 2.929252 4.299336 4.257651 5.299997 5.282691 44 H 9.813497 8.163293 10.525542 8.999760 10.154599 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282087 3.310854 0.000000 34 H 9.883864 2.593218 1.778188 0.000000 35 H 8.298823 3.058448 4.284854 4.731616 0.000000 36 H 10.024748 2.492396 4.744209 4.530218 1.775857 37 H 9.105246 2.474203 4.898341 4.856636 1.774408 38 H 8.657930 4.034870 2.573319 3.479222 3.482202 39 H 10.487603 4.308082 4.508496 4.616912 3.521167 40 H 13.918809 4.511531 6.141417 4.677858 6.460459 41 H 12.965125 5.798286 6.571211 6.156883 5.546329 42 H 11.840544 4.756652 3.631757 2.540476 6.742612 43 H 6.622566 5.156267 4.672188 5.294764 5.939026 44 H 11.140225 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827936 6.013165 7.077847 6.645022 46 H 4.597191 5.590500 4.285753 5.829798 3.961720 47 H 2.675920 8.947399 7.748276 9.090551 8.164328 48 H 2.675821 8.060435 6.520185 8.177979 6.189024 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154564 4.693017 2.392686 0.000000 40 H 4.968634 6.177919 6.022879 4.948371 0.000000 41 H 4.521353 6.287886 4.732906 2.493788 4.298143 42 H 6.245745 7.042994 4.521809 5.253121 4.320212 43 H 6.830259 5.623418 6.644895 8.319737 9.356413 44 H 7.183594 8.308029 3.707794 4.555657 6.826785 45 H 7.949675 6.654840 7.500691 9.294887 11.201957 46 H 5.632543 5.100737 4.220711 5.945027 9.441381 47 H 9.706957 8.492615 8.837135 10.725138 13.291808 48 H 7.933025 7.349282 6.311262 8.010021 11.864774 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464137 7.607837 0.000000 44 H 5.538032 4.166697 9.360866 0.000000 45 H 11.637433 9.366084 2.295003 10.335451 0.000000 46 H 8.426565 7.829797 4.766130 7.324205 4.295011 47 H 13.175870 11.238845 4.714295 11.498331 2.454710 48 H 10.460498 10.016922 6.315932 8.906167 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552592871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131448002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3615 2968. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000599 -0.000003552 -0.000002320 2 9 0.000000400 -0.000002303 -0.000000374 3 9 -0.000000367 0.000002039 0.000000484 4 8 -0.000000289 0.000001673 0.000000615 5 7 0.000000207 -0.000000907 0.000003391 6 7 -0.000000017 -0.000000413 -0.000001696 7 7 0.000000116 0.000000694 0.000004288 8 7 0.000000157 -0.000000821 0.000005748 9 7 -0.000000289 0.000001969 -0.000000679 10 6 -0.000000045 0.000000206 0.000000157 11 6 0.000000036 -0.000000407 -0.000001765 12 6 0.000000294 -0.000001370 0.000001542 13 6 -0.000000116 0.000000667 0.000000326 14 6 -0.000000279 0.000001199 -0.000003104 15 6 0.000000219 -0.000001228 -0.000001935 16 6 0.000000127 -0.000000554 -0.000000092 17 6 -0.000000428 0.000002436 0.000000606 18 6 0.000000225 -0.000001574 -0.000001836 19 6 0.000000019 -0.000000173 0.000000054 20 6 -0.000000480 0.000002943 0.000000685 21 6 0.000000352 -0.000001687 0.000004214 22 6 0.000000510 -0.000003308 -0.000002181 23 6 -0.000000279 0.000001606 0.000000458 24 6 0.000000092 -0.000000801 -0.000001592 25 6 0.000000021 0.000000605 0.000005717 26 6 0.000000323 -0.000001813 -0.000002044 27 6 -0.000000166 0.000000920 -0.000000885 28 6 0.000000205 -0.000001044 -0.000001952 29 6 -0.000000203 0.000001630 -0.000000579 30 6 -0.000000080 0.000000629 -0.000001112 31 6 -0.000000481 0.000001293 -0.000000680 32 1 0.000000203 -0.000001415 -0.000002208 33 1 0.000000304 -0.000001513 0.000001651 34 1 0.000000486 -0.000002609 0.000001117 35 1 -0.000000453 0.000002205 -0.000002778 36 1 -0.000000381 0.000001775 -0.000003092 37 1 -0.000000224 0.000000712 -0.000004511 38 1 -0.000000267 0.000001832 0.000001960 39 1 -0.000000599 0.000003454 0.000000828 40 1 0.000000208 -0.000001184 -0.000000166 41 1 -0.000000740 0.000004299 0.000000986 42 1 0.000000597 -0.000002926 0.000003799 43 1 0.000000742 -0.000004452 -0.000002368 44 1 -0.000000140 0.000001660 0.000006713 45 1 0.000000493 -0.000003140 -0.000002692 46 1 -0.000000322 0.000001681 -0.000000478 47 1 0.000000257 -0.000001889 -0.000002221 48 1 -0.000000546 0.000002953 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001848 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 0.000000056 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 92 108 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00238 0.00306 0.00526 0.00668 Eigenvalues --- 0.00722 0.00882 0.01225 0.01498 0.01586 Eigenvalues --- 0.01655 0.01878 0.01918 0.02060 0.02103 Eigenvalues --- 0.02148 0.02164 0.02173 0.02197 0.02202 Eigenvalues --- 0.02211 0.02217 0.02227 0.02250 0.02265 Eigenvalues --- 0.02276 0.02285 0.02316 0.02364 0.02501 Eigenvalues --- 0.02521 0.02636 0.02813 0.03523 0.03938 Eigenvalues --- 0.04989 0.05285 0.05315 0.05572 0.05611 Eigenvalues --- 0.05693 0.06053 0.06369 0.06529 0.07116 Eigenvalues --- 0.07749 0.08169 0.08638 0.09328 0.12301 Eigenvalues --- 0.14361 0.15135 0.15456 0.15927 0.15979 Eigenvalues --- 0.15994 0.16001 0.16001 0.16006 0.16018 Eigenvalues --- 0.16028 0.16105 0.16178 0.16488 0.17081 Eigenvalues --- 0.17577 0.19864 0.21518 0.21984 0.22226 Eigenvalues --- 0.22782 0.23059 0.23100 0.23782 0.24144 Eigenvalues --- 0.24326 0.24729 0.24875 0.25039 0.25226 Eigenvalues --- 0.25558 0.25941 0.26382 0.26648 0.27544 Eigenvalues --- 0.28968 0.29060 0.30004 0.30937 0.32172 Eigenvalues --- 0.32650 0.32767 0.33594 0.34513 0.34523 Eigenvalues --- 0.34565 0.34662 0.34787 0.35050 0.35176 Eigenvalues --- 0.35488 0.35497 0.35517 0.35636 0.35644 Eigenvalues --- 0.35733 0.35817 0.36027 0.36081 0.36295 Eigenvalues --- 0.36484 0.40305 0.41734 0.42059 0.42500 Eigenvalues --- 0.42819 0.43466 0.44039 0.45643 0.46272 Eigenvalues --- 0.46583 0.46888 0.47592 0.47785 0.47963 Eigenvalues --- 0.48228 0.48907 0.49577 0.50563 0.51858 Eigenvalues --- 0.52443 0.53510 0.55365 0.56431 0.61723 Eigenvalues --- 0.64510 0.65796 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.67623705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32209012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87486 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09754 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 -0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06031 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12506 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 -0.00000 -0.00000 2.21420 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11080 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A77 2.09573 0.00000 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-0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.935485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763651 -1.700264 2.596340 2 9 0 -3.549672 -1.002021 1.765910 3 9 0 -6.991680 -0.957354 -1.399760 4 8 0 -0.814805 0.237190 -1.265016 5 7 0 -2.120116 2.019277 0.700942 6 7 0 1.556024 -1.052318 0.249760 7 7 0 -1.849481 2.725962 -0.421231 8 7 0 -3.659751 3.572178 0.623154 9 7 0 8.633974 0.988752 -1.671007 10 6 0 -1.514324 -0.222075 -0.134145 11 6 0 -0.878579 -1.580385 0.289286 12 6 0 -1.368075 0.817729 1.004639 13 6 0 -2.998788 -0.433054 -0.467712 14 6 0 -0.819064 -2.561675 -0.885868 15 6 0 0.489754 -1.407737 0.898015 16 6 0 -3.943015 -0.807283 0.486949 17 6 0 -3.470906 -0.246514 -1.766911 18 6 0 2.659376 -0.983851 1.074639 19 6 0 -5.286036 -0.989795 0.207501 20 6 0 -4.809996 -0.418948 -2.100427 21 6 0 -3.204910 2.529791 1.300415 22 6 0 2.418036 -1.299644 2.383139 23 6 0 -5.695225 -0.787692 -1.101161 24 6 0 3.954497 -0.573912 0.498158 25 6 0 -2.799880 3.644705 -0.422036 26 6 0 5.152639 -0.726703 1.207152 27 6 0 3.991148 -0.017113 -0.786161 28 6 0 6.358195 -0.324414 0.655373 29 6 0 5.191279 0.386677 -1.349563 30 6 0 6.380411 0.235364 -0.627572 31 6 0 7.626697 0.651726 -1.204706 32 1 0 -1.529839 -1.997148 1.062320 33 1 0 -0.314053 1.082033 1.108832 34 1 0 -1.736562 0.429508 1.953006 35 1 0 -0.160784 -2.178925 -1.666552 36 1 0 -1.815344 -2.714747 -1.307395 37 1 0 -0.436294 -3.526746 -0.545841 38 1 0 -1.013313 1.183865 -1.365547 39 1 0 -2.758250 0.035237 -2.532136 40 1 0 -5.982872 -1.277196 0.984355 41 1 0 -5.163831 -0.271701 -3.113472 42 1 0 -3.614477 2.120703 2.212555 43 1 0 3.102989 -1.306410 3.217976 44 1 0 -2.867273 4.390633 -1.200722 45 1 0 5.153033 -1.174112 2.194785 46 1 0 3.064967 0.097312 -1.336586 47 1 0 7.281098 -0.447521 1.210406 48 1 0 5.211024 0.819433 -2.343308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447686 0.000000 3 F 8.755906 4.676631 0.000000 4 O 4.599491 4.266339 6.292763 0.000000 5 N 5.073818 3.507995 6.083207 2.957137 0.000000 6 N 2.560103 5.326291 8.705928 3.094868 4.811681 7 N 5.960341 4.644576 6.400511 2.824272 1.353484 8 N 7.159511 4.716069 5.975834 4.772950 2.188156 9 N 9.347890 12.814710 15.748712 9.487312 11.060677 10 C 3.850943 2.891567 5.669554 1.406812 2.467390 11 C 2.834394 3.106390 6.372680 2.392383 3.829940 12 C 3.663066 2.941154 6.368437 2.407170 1.449661 13 C 5.014996 2.369866 4.133617 2.419649 2.855126 14 C 3.920814 4.113473 6.398368 2.824432 5.019544 15 C 1.744964 4.151482 7.839290 3.014359 4.312155 16 C 5.234467 1.352176 3.588392 3.734434 3.370192 17 C 6.251625 3.613560 3.610532 2.746040 3.612303 18 C 2.534284 6.247436 9.963244 4.362896 5.657029 19 C 6.542937 2.333184 2.343835 4.864741 4.395572 20 C 7.400468 4.108157 2.353839 4.134003 4.585636 21 C 5.943253 3.579000 5.812981 4.189278 1.340436 22 C 1.715500 6.006920 10.147425 5.110983 5.868548 23 C 7.498091 3.587398 1.341172 4.989561 4.889586 24 C 3.981524 7.622534 11.116110 5.149069 6.608077 25 C 7.097749 5.190507 6.301276 4.032654 2.089300 26 C 4.705410 8.724576 12.423111 6.530781 7.790355 27 C 4.969009 8.021663 11.040066 4.836440 6.611045 28 C 6.079411 9.992911 13.521958 7.446826 8.796404 29 C 6.287238 9.382903 12.256974 6.008539 7.767010 30 C 6.759309 10.289141 13.447367 7.223398 8.786710 31 C 8.190312 11.682066 14.707962 8.451890 10.025072 32 H 2.775149 2.359034 6.080684 3.304546 4.075621 33 H 3.333962 3.904390 7.419086 2.568981 2.075251 34 H 3.346771 2.317681 6.385976 3.352952 2.059647 35 H 4.388160 4.965024 6.944390 2.535071 5.202779 36 H 4.787435 3.922566 5.467304 3.117179 5.151435 37 H 3.827428 4.627261 7.092533 3.850674 5.928583 38 H 5.212710 4.584456 6.350343 0.972474 2.488635 39 H 6.458871 4.491709 4.493266 2.328810 3.846611 40 H 6.949320 2.570411 2.608448 5.836261 5.086054 41 H 8.353310 5.191074 2.597683 4.752872 5.390968 42 H 5.823666 3.155170 5.824840 4.845543 2.127998 43 H 2.452358 6.816088 11.106200 6.150531 6.684048 44 H 8.043651 6.192519 6.756576 4.633341 3.130160 45 H 4.439004 8.714965 12.667351 7.041099 8.082574 46 H 4.898494 7.388332 10.111995 3.882952 5.893263 47 H 6.779919 10.859173 14.518439 8.493538 9.732804 48 H 7.108313 9.846479 12.367426 6.149174 8.028244 6 7 8 9 10 6 N 0.000000 7 N 5.130604 0.000000 8 N 6.980666 2.254750 0.000000 9 N 7.612666 10.699657 12.770001 0.000000 10 C 3.203705 2.980884 4.424107 10.335182 0.000000 11 C 2.491528 4.471253 5.864750 10.046486 1.558355 12 C 3.552080 2.430270 3.603374 10.355158 1.549003 13 C 4.652373 3.361911 4.203421 11.780942 1.536038 14 C 3.034610 5.407102 6.926096 10.128272 2.553860 15 C 1.297494 4.929492 6.487950 8.869687 2.547052 16 C 5.509603 4.206126 4.390726 12.886549 2.574250 17 C 5.475976 3.643553 4.508934 12.168122 2.548477 18 C 1.379311 6.027448 7.803372 6.864805 4.411489 19 C 6.842477 5.100202 4.860985 14.184855 3.864185 20 C 6.815479 4.634091 4.966895 13.524287 3.842718 21 C 6.049948 2.199939 1.323682 12.302980 3.533951 22 C 2.314204 6.502438 7.985718 7.765999 4.791798 23 C 7.380760 5.253362 5.111251 14.450135 4.328391 24 C 2.458301 6.739481 8.670782 5.389313 5.516485 25 C 6.441059 1.321873 1.355382 11.804534 4.085037 26 C 3.736076 7.975100 9.822406 4.831798 6.819247 27 C 2.841586 6.463017 8.567697 4.832240 5.547734 28 C 4.873932 8.822121 10.749126 3.509361 7.912671 29 C 4.224171 7.477055 9.611439 3.509696 6.841998 30 C 5.069768 8.600976 10.653802 2.595167 7.923356 31 C 6.470882 9.732125 11.800594 1.160012 9.244885 32 H 3.327989 4.960933 5.978861 10.940282 2.140713 33 H 2.964902 2.720503 4.198857 9.370346 2.164796 34 H 3.992240 3.305064 3.917083 10.999738 2.197760 35 H 2.808723 5.334832 7.110606 9.347831 2.830124 36 H 4.068725 5.512510 6.830394 11.092175 2.771379 37 H 3.274921 6.411628 7.883650 10.194385 3.500355 38 H 3.769777 1.992228 4.081986 9.654093 1.934950 39 H 5.247350 3.538612 4.824781 11.464444 2.713655 40 H 7.577939 5.923332 5.389229 15.027895 4.725700 41 H 7.554942 5.217189 5.567768 13.930142 4.711450 42 H 6.376105 3.227751 2.152911 12.899144 3.925080 43 H 3.356780 7.350566 8.733177 7.730570 5.807933 44 H 7.162065 2.101104 2.150445 12.003026 4.923935 45 H 4.091018 8.431448 10.132248 5.633762 7.126285 46 H 2.472863 5.647962 7.819022 5.649809 4.745290 47 H 5.836531 9.803097 11.670691 3.492233 8.900455 48 H 4.856591 7.561744 9.750290 3.492455 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526797 2.528142 0.000000 14 C 1.532142 3.910985 3.075236 0.000000 15 C 1.507545 2.900964 3.871065 2.495359 0.000000 16 C 3.166626 3.088524 1.393912 3.836872 4.492099 17 C 3.567537 3.638132 1.394851 3.628839 4.912952 18 C 3.672840 4.412590 5.890420 4.293327 2.217687 19 C 4.447602 4.387824 2.448955 4.860052 5.831915 20 C 4.745072 4.797669 2.438531 4.689774 6.168931 21 C 4.829880 2.528360 3.456474 6.032837 5.414479 22 C 3.915444 4.551721 6.182258 4.770528 2.436298 23 C 5.075606 5.073066 2.792453 5.193294 6.529557 24 C 4.941178 5.524758 7.021462 5.352907 3.586028 25 C 5.612392 3.475236 4.082863 6.531304 6.171823 26 C 6.160101 6.704177 8.326894 6.588558 4.722486 27 C 5.226341 5.711847 7.009538 5.442690 4.126747 28 C 7.354072 7.818038 9.424768 7.674230 5.972526 29 C 6.587741 6.982348 8.278093 6.710590 5.511430 30 C 7.538602 7.939918 9.404346 7.728039 6.302939 31 C 8.919308 9.263622 10.706113 9.042040 7.720025 32 H 1.093349 2.820111 2.635375 2.149262 2.110250 33 H 2.842326 1.091639 3.462483 4.184552 2.624786 34 H 2.746592 1.088990 2.863059 4.224711 3.073265 35 H 2.167668 4.191986 3.541123 1.090550 2.755891 36 H 2.171105 4.245461 2.704021 1.092561 3.447548 37 H 2.163648 4.706024 4.017886 1.092471 2.726258 38 H 3.224546 2.424395 2.713420 3.781123 3.754906 39 H 3.755505 3.879904 2.130493 3.635188 4.939396 40 H 5.160315 5.068084 3.424300 5.640260 6.474518 41 H 5.626260 5.705565 3.422498 5.392885 7.024645 42 H 4.988202 2.864110 3.752943 6.272099 5.569795 43 H 4.950270 5.422291 7.181834 5.813754 3.495924 44 H 6.467463 4.458347 4.880836 7.254577 7.021069 45 H 6.338480 6.921612 8.607569 6.861610 4.845860 46 H 4.583632 5.064799 6.148606 4.728536 3.726974 47 H 8.289281 8.743648 10.415966 8.629985 6.866000 48 H 7.054994 7.381957 8.513965 7.065266 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630846 6.796943 0.000000 19 C 1.383875 2.783068 7.992593 0.000000 20 C 2.756262 1.390730 8.135827 2.424668 0.000000 21 C 3.513202 4.145733 6.840066 4.232379 4.778816 22 C 6.655893 7.280909 1.367531 8.011375 8.551166 23 C 2.364893 2.384049 8.635504 1.385957 1.384967 24 C 7.900967 7.770092 1.475710 9.254453 9.142921 25 C 4.685426 4.171396 7.312117 5.296781 4.834339 26 C 9.124478 9.134613 2.509990 10.489732 10.501852 27 C 8.074411 7.529724 2.484105 9.380811 8.907800 28 C 10.313896 10.123475 3.780463 11.671823 11.503559 29 C 9.393276 8.695318 3.763726 10.681445 10.061726 30 C 10.435631 9.928683 4.269673 11.760288 11.305868 31 C 11.783405 11.148081 5.704806 13.093037 12.514792 32 H 2.751408 3.851884 4.310040 3.981770 4.822149 33 H 4.138311 4.472209 3.620818 5.461272 5.724142 34 H 2.923595 4.159656 4.700360 4.202377 5.157150 35 H 4.563358 3.834213 4.110430 5.585188 4.990085 36 H 3.374177 3.007360 5.356604 4.161259 3.855844 37 H 4.556228 4.632473 4.321509 5.524820 5.586091 38 H 3.997445 2.871731 4.913465 5.045339 4.186151 39 H 3.350878 1.082973 6.587718 3.866007 2.145302 40 H 2.151569 3.865455 8.647696 1.082442 3.410002 41 H 3.839307 2.163298 8.902247 3.399920 1.083116 42 H 3.414492 4.632545 7.091851 4.060733 5.145960 43 H 7.573230 8.317967 2.212404 8.918462 9.575403 44 H 5.569901 4.710422 8.037798 6.064860 5.264571 45 H 9.262253 9.535606 2.740301 10.628143 10.875710 46 H 7.297628 6.559042 2.673466 8.561849 7.928746 47 H 11.253156 11.158423 4.654718 12.618746 12.536227 48 H 9.718693 8.766093 4.630886 10.953000 10.100170 21 22 23 24 25 21 C 0.000000 22 C 6.888714 0.000000 23 C 4.793217 8.844627 0.000000 24 C 7.844341 2.537824 9.783693 0.000000 25 C 2.091392 7.716362 5.337638 8.016551 0.000000 26 C 8.970066 3.031380 11.090905 1.400558 9.219871 27 C 7.913518 3.763513 9.722079 1.400302 7.723960 28 C 10.000777 4.411474 12.189543 2.421720 10.039176 29 C 9.061528 4.946475 10.952479 2.422072 8.679497 30 C 10.042903 5.207787 12.128146 2.794147 9.795081 31 C 11.275038 6.618960 13.399860 4.229301 10.875846 32 H 4.832776 4.220994 4.847047 5.694016 5.970496 33 H 3.238790 3.841946 6.110397 4.619047 3.884609 34 H 2.644448 4.520583 5.145923 5.959160 4.136298 35 H 6.343626 4.880926 5.734565 4.919103 6.513702 36 H 6.019696 5.791723 4.336997 6.413600 6.495830 37 H 6.910537 4.656834 5.955429 5.393349 7.551925 38 H 3.704317 5.656378 5.086967 5.589482 3.183987 39 H 4.594643 7.261939 3.369083 7.390177 4.181209 40 H 4.723359 8.516593 2.161419 9.974081 6.027810 41 H 5.582842 9.420940 2.144300 9.812192 5.307573 42 H 1.080323 6.936793 4.875345 8.215198 3.150749 43 H 7.627783 1.079889 9.814916 2.942623 8.520980 44 H 3.135669 8.553234 5.901041 8.606361 1.080418 45 H 9.185532 2.744347 11.344482 2.162237 9.660102 46 H 7.223716 4.025712 8.807929 2.146647 6.914971 47 H 10.900865 5.074524 13.184992 3.404342 11.001696 48 H 9.328986 5.884774 11.093784 3.405025 8.709078 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426337 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758986 4.830515 6.833930 6.069259 6.967625 34 H 7.025256 6.364682 8.232700 7.674880 8.519527 35 H 6.212857 4.763093 7.164331 5.943683 7.049504 36 H 7.669945 6.423726 8.739159 7.662465 8.737031 37 H 6.492257 5.654867 7.606769 6.901480 7.786374 38 H 6.948958 5.179060 7.790902 6.255615 7.490756 39 H 8.783222 6.971767 9.664322 8.044687 9.337159 40 H 11.151336 10.208017 12.382163 11.535913 12.559336 41 H 11.193944 9.449594 12.122874 10.524882 11.819744 42 H 9.272588 8.450331 10.385451 9.655924 10.560238 43 H 2.929256 4.299329 4.257654 5.299992 5.282689 44 H 9.813459 8.163211 10.525493 8.999670 10.154527 45 H 1.084248 3.402156 2.131711 3.872974 3.385081 46 H 3.392341 1.083454 3.871835 2.145951 3.393219 47 H 2.146693 3.872377 1.083959 3.408324 2.157714 48 H 3.872945 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282097 3.310839 0.000000 34 H 9.883884 2.593205 1.778188 0.000000 35 H 8.298840 3.058447 4.284868 4.731617 0.000000 36 H 10.024761 2.492391 4.744214 4.530206 1.775857 37 H 9.105249 2.474205 4.898339 4.856632 1.774408 38 H 8.657876 4.034870 2.573302 3.479215 3.482206 39 H 10.487576 4.308096 4.508495 4.616903 3.521161 40 H 13.918804 4.511531 6.141414 4.677849 6.460428 41 H 12.965097 5.798302 6.571210 6.156872 5.546311 42 H 11.840590 4.756622 3.631782 2.540486 6.742572 43 H 6.622564 5.156265 4.672187 5.294792 5.939033 44 H 11.140146 6.907520 4.774914 5.187969 7.120475 45 H 4.583584 6.827931 6.013194 7.077893 6.645015 46 H 4.597190 5.590505 4.285734 5.829790 3.961767 47 H 2.675920 8.947395 7.748301 9.090590 8.164328 48 H 2.675821 8.060438 6.520176 8.177977 6.189060 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980679 4.816090 0.000000 39 H 3.154596 4.693034 2.392714 0.000000 40 H 4.968597 6.177904 6.022904 4.948371 0.000000 41 H 4.521366 6.287897 4.732940 2.493789 4.298144 42 H 6.245679 7.042959 4.521784 5.253036 4.320126 43 H 6.830256 5.623410 6.644855 8.319732 9.356430 44 H 7.183617 8.308033 3.707789 4.555658 6.826845 45 H 7.949660 6.654810 7.500655 9.294875 11.201970 46 H 5.632580 5.100775 4.220640 5.945002 9.441368 47 H 9.706951 8.492595 8.837092 10.725119 13.291815 48 H 7.933057 7.349310 6.311196 8.009990 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040750 0.000000 43 H 10.464138 7.607913 0.000000 44 H 5.538064 4.166696 9.360835 0.000000 45 H 11.637423 9.366181 2.295016 10.335432 0.000000 46 H 8.426542 7.829782 4.766122 7.324106 4.295011 47 H 13.175853 11.238934 4.714300 11.498291 2.454710 48 H 10.460466 10.016919 6.315924 8.906057 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478005 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559168973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138023363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000002 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3183 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2902 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000545 -0.000003463 -0.000002525 2 9 0.000000357 -0.000002395 -0.000000305 3 9 0.000000346 0.000002123 0.000000827 4 8 0.000000038 0.000001772 0.000001367 5 7 0.000000733 -0.000001635 0.000002990 6 7 0.000000374 -0.000000323 -0.000001454 7 7 -0.000000514 0.000000550 0.000003803 8 7 0.000001087 -0.000001563 0.000005769 9 7 -0.000000407 0.000001885 -0.000000075 10 6 -0.000000069 0.000000334 -0.000000165 11 6 0.000000038 -0.000000597 -0.000002107 12 6 0.000000325 -0.000000965 0.000002024 13 6 0.000000057 0.000001065 -0.000000763 14 6 -0.000000202 0.000001017 -0.000003423 15 6 -0.000000033 -0.000001420 -0.000001378 16 6 -0.000000998 -0.000000912 0.000000560 17 6 -0.000000074 0.000002472 0.000001101 18 6 -0.000000326 -0.000001626 -0.000002220 19 6 0.000001165 -0.000000092 0.000000831 20 6 -0.000000896 0.000002795 0.000000991 21 6 -0.000000128 -0.000001172 0.000004918 22 6 0.000000768 -0.000003300 -0.000002057 23 6 -0.000001138 0.000001721 -0.000000905 24 6 0.000000469 -0.000000895 -0.000001407 25 6 -0.000000185 0.000001382 0.000005498 26 6 0.000000374 -0.000001727 -0.000002058 27 6 -0.000000129 0.000001046 -0.000001374 28 6 -0.000000278 -0.000001471 -0.000001162 29 6 -0.000000724 0.000001587 -0.000000555 30 6 0.000000030 0.000000714 -0.000000935 31 6 -0.000000053 0.000001565 -0.000001926 32 1 0.000000182 -0.000001339 -0.000002176 33 1 0.000000326 -0.000001507 0.000001677 34 1 0.000000509 -0.000002617 0.000001013 35 1 -0.000000427 0.000002250 -0.000002711 36 1 -0.000000314 0.000001800 -0.000003053 37 1 -0.000000259 0.000000771 -0.000004494 38 1 -0.000000703 0.000001693 0.000001854 39 1 -0.000000627 0.000003425 0.000000756 40 1 0.000000001 -0.000001204 -0.000000306 41 1 -0.000000742 0.000004300 0.000000960 42 1 0.000000654 -0.000002941 0.000003827 43 1 0.000000717 -0.000004467 -0.000002373 44 1 -0.000000085 0.000001646 0.000006576 45 1 0.000000506 -0.000003094 -0.000002725 46 1 -0.000000244 0.000001638 -0.000000371 47 1 0.000000423 -0.000001858 -0.000002222 48 1 -0.000000468 0.000003029 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000971 RMS 0.000000197 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 92 109 DE= 8.91D-11 DEPred=-2.94D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00302 0.00407 0.00437 0.00609 Eigenvalues --- 0.00767 0.00912 0.01271 0.01492 0.01588 Eigenvalues --- 0.01662 0.01860 0.01896 0.02053 0.02103 Eigenvalues --- 0.02147 0.02162 0.02165 0.02195 0.02201 Eigenvalues --- 0.02206 0.02219 0.02222 0.02251 0.02264 Eigenvalues --- 0.02276 0.02285 0.02317 0.02361 0.02498 Eigenvalues --- 0.02516 0.02620 0.02800 0.03502 0.03928 Eigenvalues --- 0.04982 0.05240 0.05324 0.05557 0.05611 Eigenvalues --- 0.05691 0.06126 0.06416 0.06570 0.07057 Eigenvalues --- 0.07777 0.08069 0.08554 0.09334 0.12290 Eigenvalues --- 0.14563 0.14755 0.15487 0.15884 0.15976 Eigenvalues --- 0.15995 0.16001 0.16002 0.16007 0.16021 Eigenvalues --- 0.16043 0.16099 0.16164 0.16497 0.17113 Eigenvalues --- 0.17483 0.19875 0.21300 0.21947 0.22220 Eigenvalues --- 0.22834 0.23021 0.23159 0.23804 0.24030 Eigenvalues --- 0.24273 0.24733 0.24864 0.24988 0.25090 Eigenvalues --- 0.25540 0.25906 0.26297 0.26644 0.27570 Eigenvalues --- 0.28868 0.29086 0.29936 0.31069 0.32094 Eigenvalues --- 0.32544 0.32769 0.33791 0.34515 0.34538 Eigenvalues --- 0.34574 0.34652 0.34768 0.35056 0.35126 Eigenvalues --- 0.35454 0.35489 0.35508 0.35625 0.35652 Eigenvalues --- 0.35742 0.35809 0.36023 0.36069 0.36254 Eigenvalues --- 0.36484 0.40292 0.41709 0.42107 0.42654 Eigenvalues --- 0.43156 0.43456 0.44088 0.45993 0.46123 Eigenvalues --- 0.46584 0.46888 0.47494 0.47739 0.47942 Eigenvalues --- 0.48018 0.48835 0.49834 0.50432 0.51875 Eigenvalues --- 0.52333 0.53430 0.55236 0.56422 0.61668 Eigenvalues --- 0.64394 0.65510 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.07261681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31056631D-03 Quartic linear search produced a step of -0.84682. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87486 -0.00000 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1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 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2.11081 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 -0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 -0.00000 0.00000 0.00000 2.12084 A64 2.08486 0.00000 -0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 -0.00000 0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 -0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 -0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 0.00000 2.09781 A75 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A76 2.09894 0.00000 0.00000 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0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 -0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D89 -2.92620 -0.00000 -0.00002 0.00001 -0.00001 -2.92621 D90 0.21701 -0.00000 -0.00002 0.00001 -0.00001 0.21699 D91 0.23001 -0.00000 -0.00003 0.00001 -0.00002 0.23000 D92 -2.90996 0.00000 -0.00003 0.00001 -0.00002 -2.90998 D93 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 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 0.000036 0.000004 NO Predicted change in Energy=-8.706422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763650 -1.700230 2.596342 2 9 0 -3.549675 -1.002017 1.765904 3 9 0 -6.991669 -0.957385 -1.399779 4 8 0 -0.814805 0.237223 -1.265006 5 7 0 -2.120147 2.019281 0.700955 6 7 0 1.556031 -1.052304 0.249760 7 7 0 -1.849560 2.725955 -0.421236 8 7 0 -3.659788 3.572176 0.623212 9 7 0 8.634012 0.988673 -1.671005 10 6 0 -1.514326 -0.222056 -0.134144 11 6 0 -0.878572 -1.580365 0.289278 12 6 0 -1.368084 0.817744 1.004646 13 6 0 -2.998787 -0.433045 -0.467717 14 6 0 -0.819043 -2.561644 -0.885884 15 6 0 0.489757 -1.407714 0.898014 16 6 0 -3.943015 -0.807282 0.486943 17 6 0 -3.470901 -0.246513 -1.766917 18 6 0 2.659381 -0.983836 1.074640 19 6 0 -5.286032 -0.989807 0.207488 20 6 0 -4.809988 -0.418961 -2.100440 21 6 0 -3.204917 2.529799 1.300467 22 6 0 2.418037 -1.299619 2.383142 23 6 0 -5.695218 -0.787710 -1.101178 24 6 0 3.954507 -0.573912 0.498158 25 6 0 -2.799960 3.644697 -0.422013 26 6 0 5.152646 -0.726693 1.207161 27 6 0 3.991167 -0.017142 -0.786174 28 6 0 6.358206 -0.324423 0.655379 29 6 0 5.191302 0.386631 -1.349578 30 6 0 6.380431 0.235326 -0.627579 31 6 0 7.626723 0.651666 -1.204717 32 1 0 -1.529833 -1.997139 1.062306 33 1 0 -0.314065 1.082062 1.108832 34 1 0 -1.736561 0.429516 1.953013 35 1 0 -0.160755 -2.178885 -1.666558 36 1 0 -1.815318 -2.714715 -1.307423 37 1 0 -0.436274 -3.526717 -0.545861 38 1 0 -1.013359 1.183886 -1.365556 39 1 0 -2.758245 0.035241 -2.532141 40 1 0 -5.982871 -1.277213 0.984337 41 1 0 -5.163818 -0.271720 -3.113488 42 1 0 -3.614447 2.120717 2.212627 43 1 0 3.102988 -1.306385 3.217982 44 1 0 -2.867386 4.390615 -1.200705 45 1 0 5.153032 -1.174078 2.194805 46 1 0 3.064988 0.097276 -1.336604 47 1 0 7.281106 -0.447524 1.210418 48 1 0 5.211055 0.819365 -2.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447684 0.000000 3 F 8.755899 4.676630 0.000000 4 O 4.599483 4.266339 6.292766 0.000000 5 N 5.073809 3.507978 6.083203 2.957136 0.000000 6 N 2.560102 5.326298 8.705927 3.094876 4.811704 7 N 5.960348 4.644540 6.400456 2.824262 1.353484 8 N 7.159491 4.716049 5.975856 4.772967 2.188155 9 N 9.347890 12.814734 15.748733 9.487341 11.060753 10 C 3.850937 2.891568 5.669553 1.406811 2.467388 11 C 2.834396 3.106396 6.372674 2.392382 3.829940 12 C 3.663056 2.941153 6.368442 2.407165 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855120 14 C 3.920822 4.113486 6.398363 2.824431 5.019543 15 C 1.744964 4.151486 7.839285 3.014359 4.312160 16 C 5.234464 1.352176 3.588390 3.734436 3.370180 17 C 6.251618 3.613560 3.610532 2.746044 3.612306 18 C 2.534284 6.247443 9.963244 4.362900 5.657052 19 C 6.542933 2.333184 2.343834 4.864742 4.395560 20 C 7.400463 4.108158 2.353839 4.134007 4.585639 21 C 5.943228 3.578996 5.813026 4.189296 1.340437 22 C 1.715500 6.006923 10.147423 5.110982 5.868557 23 C 7.498087 3.587400 1.341171 4.989565 4.889583 24 C 3.981525 7.622546 11.116115 5.149081 6.608116 25 C 7.097747 5.190472 6.301239 4.032662 2.089301 26 C 4.705410 8.724584 12.423113 6.530790 7.790387 27 C 4.969010 8.021681 11.040075 4.836460 6.611106 28 C 6.079411 9.992922 13.521963 7.446839 8.796448 29 C 6.287240 9.382923 12.256986 6.008561 7.767079 30 C 6.759310 10.289158 13.447376 7.223416 8.786770 31 C 8.190314 11.682086 14.707974 8.451911 10.025140 32 H 2.775155 2.359042 6.080675 3.304545 4.075620 33 H 3.333961 3.904395 7.419089 2.568969 2.075253 34 H 3.346751 2.317688 6.385990 3.352948 2.059646 35 H 4.388160 4.965037 6.944395 2.535074 5.202781 36 H 4.787446 3.922585 5.467298 3.117172 5.151430 37 H 3.827442 4.627270 7.092520 3.850675 5.928581 38 H 5.212726 4.584442 6.350307 0.972474 2.488640 39 H 6.458865 4.491710 4.493265 2.328817 3.846622 40 H 6.949320 2.570414 2.608443 5.836264 5.086042 41 H 8.353303 5.191075 2.597686 4.752875 5.390974 42 H 5.823624 3.155190 5.824931 4.845563 2.127998 43 H 2.452357 6.816090 11.106197 6.150529 6.684056 44 H 8.043655 6.192477 6.756512 4.633346 3.130160 45 H 4.439003 8.714968 12.667350 7.041104 8.082590 46 H 4.898495 7.388354 10.112006 3.882977 5.893333 47 H 6.779919 10.859182 14.518444 8.493549 9.732843 48 H 7.108316 9.846504 12.367442 6.149201 8.028325 6 7 8 9 10 6 N 0.000000 7 N 5.130646 0.000000 8 N 6.980692 2.254748 0.000000 9 N 7.612669 10.699782 12.770099 0.000000 10 C 3.203714 2.980868 4.424116 10.335210 0.000000 11 C 2.491526 4.471246 5.864756 10.046488 1.558355 12 C 3.552096 2.430273 3.603373 10.355204 1.549004 13 C 4.652378 3.361870 4.203433 11.780967 1.536038 14 C 3.034596 5.407086 6.926107 10.128248 2.553861 15 C 1.297494 4.929508 6.487954 8.869690 2.547054 16 C 5.509610 4.206080 4.390723 12.886574 2.574251 17 C 5.475977 3.643511 4.508967 12.168146 2.548476 18 C 1.379310 6.027499 7.803393 6.864807 4.411496 19 C 6.842479 5.100149 4.860986 14.184877 3.864185 20 C 6.815480 4.634044 4.966932 13.524311 3.842718 21 C 6.049965 2.199940 1.323682 12.303047 3.533966 22 C 2.314203 6.502474 7.985719 7.765998 4.791799 23 C 7.380762 5.253309 5.111273 14.450158 4.328392 24 C 2.458302 6.739556 8.670824 5.389314 5.516497 25 C 6.441099 1.321873 1.355382 11.804667 4.085035 26 C 3.736077 7.975170 9.822437 4.831794 6.819257 27 C 2.841585 6.463114 8.567770 4.832246 5.547755 28 C 4.873932 8.822206 10.749174 3.509356 7.912684 29 C 4.224170 7.477165 9.611525 3.509703 6.842019 30 C 5.069768 8.601079 10.653875 2.595168 7.923374 31 C 6.470882 9.732238 11.800680 1.160012 9.244906 32 H 3.327988 4.960921 5.978861 10.940283 2.140712 33 H 2.964925 2.720522 4.198853 9.370394 2.164795 34 H 3.992246 3.305066 3.917076 10.999771 2.197763 35 H 2.808704 5.334824 7.110625 9.347800 2.830128 36 H 4.068713 5.512476 6.830405 11.092149 2.771377 37 H 3.274907 6.411616 7.883658 10.194350 3.500355 38 H 3.769822 1.992222 4.081999 9.654179 1.934946 39 H 5.247352 3.538584 4.824827 11.464471 2.713656 40 H 7.577944 5.923281 5.389221 15.027919 4.725702 41 H 7.554940 5.217144 5.567816 13.930164 4.711449 42 H 6.376108 3.227751 2.152912 12.899181 3.925102 43 H 3.356780 7.350605 8.733174 7.730570 5.807934 44 H 7.162111 2.101104 2.150446 12.003189 4.923928 45 H 4.091020 8.431502 10.132257 5.633756 7.126290 46 H 2.472860 5.648065 7.819107 5.649817 4.745314 47 H 5.836532 9.803179 11.670732 3.492222 8.900467 48 H 4.856590 7.561866 9.750396 3.492466 7.155125 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910987 3.075237 0.000000 15 C 1.507546 2.900967 3.871065 2.495357 0.000000 16 C 3.166629 3.088526 1.393913 3.836879 4.492101 17 C 3.567529 3.638137 1.394850 3.628829 4.912948 18 C 3.672840 4.412604 5.890425 4.293317 2.217687 19 C 4.447601 4.387826 2.448954 4.860055 5.831914 20 C 4.745065 4.797676 2.438531 4.689764 6.168927 21 C 4.829889 2.528359 3.456502 6.032854 5.414480 22 C 3.915446 4.551724 6.182259 4.770526 2.436298 23 C 5.075603 5.073072 2.792454 5.193291 6.529555 24 C 4.941178 5.524782 7.021471 5.352890 3.586029 25 C 5.612392 3.475239 4.082842 6.531300 6.171837 26 C 6.160102 6.704194 8.326902 6.588547 4.722487 27 C 5.226339 5.711886 7.009554 5.442661 4.126748 28 C 7.354072 7.818062 9.424779 7.674213 5.972527 29 C 6.587739 6.982391 8.278110 6.710558 5.511431 30 C 7.538600 7.939953 9.404361 7.728013 6.302940 31 C 8.919307 9.263662 10.706131 9.042012 7.720026 32 H 1.093349 2.820116 2.635371 2.149263 2.110251 33 H 2.842332 1.091639 3.462483 4.184554 2.624796 34 H 2.746595 1.088989 2.863068 4.224716 3.073261 35 H 2.167668 4.191988 3.541130 1.090550 2.755885 36 H 2.171105 4.245462 2.704020 1.092561 3.447547 37 H 2.163648 4.706026 4.017883 1.092471 2.726259 38 H 3.224550 2.424406 2.713393 3.781116 3.754930 39 H 3.755498 3.879913 2.130493 3.635173 4.939394 40 H 5.160318 5.068088 3.424301 5.640267 6.474520 41 H 5.626251 5.705572 3.422498 5.392870 7.024639 42 H 4.988215 2.864106 3.752996 6.272126 5.569787 43 H 4.950271 5.422293 7.181835 5.813752 3.495924 44 H 6.467460 4.458350 4.880803 7.254567 7.021087 45 H 6.338482 6.921618 8.607572 6.861608 4.845862 46 H 4.583628 5.064845 6.148624 4.728500 3.726973 47 H 8.289281 8.743669 10.415976 8.629971 6.866002 48 H 7.054991 7.382007 8.513987 7.065229 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630852 6.796944 0.000000 19 C 1.383873 2.783067 7.992595 0.000000 20 C 2.756263 1.390731 8.135828 2.424668 0.000000 21 C 3.513221 4.145781 6.840075 4.232406 4.778871 22 C 6.655896 7.280907 1.367531 8.011375 8.551164 23 C 2.364894 2.384049 8.635506 1.385959 1.384966 24 C 7.900978 7.770099 1.475710 9.254460 9.142927 25 C 4.685392 4.171384 7.312161 5.296740 4.834320 26 C 9.124486 9.134619 2.509990 10.489736 10.501857 27 C 8.074428 7.529736 2.484106 9.380824 8.907811 28 C 10.313907 10.123484 3.780464 11.671830 11.503566 29 C 9.393295 8.695332 3.763727 10.681459 10.061739 30 C 10.435647 9.928696 4.269674 11.760300 11.305879 31 C 11.783424 11.148096 5.704807 13.093052 12.514805 32 H 2.751408 3.851874 4.310041 3.981766 4.822139 33 H 4.138314 4.472209 3.620840 5.461274 5.724144 34 H 2.923606 4.159667 4.700363 4.202389 5.157165 35 H 4.563370 3.834214 4.110411 5.585197 4.990086 36 H 3.374188 3.007342 5.356594 4.161265 3.855829 37 H 4.556231 4.632458 4.321498 5.524817 5.586075 38 H 3.997422 2.871697 4.913512 5.045309 4.186116 39 H 3.350879 1.082974 6.587721 3.866006 2.145301 40 H 2.151569 3.865454 8.647702 1.082442 3.410000 41 H 3.839308 2.163298 8.902245 3.399921 1.083116 42 H 3.414546 4.632618 7.091839 4.060805 5.146050 43 H 7.573231 8.317965 2.212405 8.918461 9.575402 44 H 5.569854 4.710392 8.037853 6.064800 5.264527 45 H 9.262257 9.535608 2.740302 10.628144 10.875712 46 H 7.297648 6.559055 2.673466 8.561864 7.928758 47 H 11.253166 11.158431 4.654719 12.618752 12.536234 48 H 9.718716 8.766111 4.630887 10.953019 10.100186 21 22 23 24 25 21 C 0.000000 22 C 6.888704 0.000000 23 C 4.793262 8.844627 0.000000 24 C 7.844367 2.537825 9.783700 0.000000 25 C 2.091393 7.716388 5.337604 8.016621 0.000000 26 C 8.970078 3.031379 11.090910 1.400558 9.219935 27 C 7.913571 3.763515 9.722091 1.400302 7.724059 28 C 10.000802 4.411474 12.189551 2.421720 10.039258 29 C 9.061590 4.946477 10.952493 2.422072 8.679611 30 C 10.042951 5.207788 12.128157 2.794146 9.795185 31 C 11.275095 6.618962 13.399874 4.229302 10.875963 32 H 4.832783 4.220997 4.847041 5.694017 5.970489 33 H 3.238780 3.841959 6.110401 4.619078 3.884619 34 H 2.644442 4.520576 5.145939 5.959173 4.136297 35 H 6.343648 4.880916 5.734570 4.919077 6.513709 36 H 6.019718 5.791723 4.336993 6.413583 6.495814 37 H 6.910550 4.656835 5.955419 5.393329 7.551922 38 H 3.704333 5.656413 5.086933 5.589542 3.183992 39 H 4.594695 7.261939 3.369082 7.390185 4.181215 40 H 4.723379 8.516597 2.161418 9.974092 6.027765 41 H 5.582903 9.420936 2.144300 9.812195 5.307560 42 H 1.080323 6.936760 4.875434 8.215200 3.150751 43 H 7.627767 1.079889 9.814916 2.942625 8.521007 44 H 3.135671 8.553270 5.900983 8.606446 1.080418 45 H 9.185525 2.744345 11.344483 2.162237 9.660146 46 H 7.223782 4.025714 8.807942 2.146646 6.915077 47 H 10.900883 5.074524 13.184999 3.404343 11.001773 48 H 9.329065 5.884777 11.093801 3.405026 8.709210 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528161 8.391179 33 H 5.759009 4.830561 6.833961 6.069306 6.967665 34 H 7.025261 6.364709 8.232711 7.674910 8.519550 35 H 6.212838 4.763052 7.164306 5.943641 7.049469 36 H 7.669934 6.423696 8.739140 7.662431 8.737003 37 H 6.492245 5.654830 7.606748 6.901440 7.786341 38 H 6.949014 5.179134 7.790966 6.255693 7.490829 39 H 8.783229 6.971780 9.664333 8.044702 9.337173 40 H 11.151343 10.208033 12.382173 11.535931 12.559351 41 H 11.193946 9.449601 12.122878 10.524891 11.819752 42 H 9.272573 8.450361 10.385448 9.655961 10.560258 43 H 2.929256 4.299334 4.257655 5.299997 5.282692 44 H 9.813540 8.163327 10.525597 8.999806 10.154656 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282141 3.310851 0.000000 34 H 9.883912 2.593212 1.778188 0.000000 35 H 8.298803 3.058448 4.284865 4.731619 0.000000 36 H 10.024730 2.492395 4.744214 4.530214 1.775857 37 H 9.105213 2.474203 4.898345 4.856635 1.774408 38 H 8.657953 4.034870 2.573320 3.479223 3.482207 39 H 10.487593 4.308087 4.508497 4.616915 3.521156 40 H 13.918822 4.511532 6.141420 4.677864 6.460441 41 H 12.965107 5.798290 6.571211 6.156887 5.546307 42 H 11.840619 4.756636 3.631761 2.540475 6.742599 43 H 6.622568 5.156269 4.672198 5.294784 5.939024 44 H 11.140291 6.907508 4.774928 5.187968 7.120478 45 H 4.583584 6.827933 6.013207 7.077886 6.645005 46 H 4.597191 5.590503 4.285786 5.829824 3.961717 47 H 2.675920 8.947396 7.748328 9.090598 8.164307 48 H 2.675821 8.060437 6.520230 8.178016 6.189012 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980654 4.816088 0.000000 39 H 3.154568 4.693016 2.392684 0.000000 40 H 4.968609 6.177905 6.022878 4.948370 0.000000 41 H 4.521343 6.287876 4.732903 2.493786 4.298142 42 H 6.245720 7.042979 4.521803 5.253106 4.320192 43 H 6.830257 5.623412 6.644891 8.319731 9.356434 44 H 7.183589 8.308025 3.707790 4.555647 6.826781 45 H 7.949658 6.654811 7.500703 9.294879 11.201974 46 H 5.632543 5.100729 4.220720 5.945015 9.441385 47 H 9.706936 8.492580 8.837154 10.725129 13.291825 48 H 7.933016 7.349263 6.311280 8.010009 11.864780 41 42 43 44 45 41 H 0.000000 42 H 6.040845 0.000000 43 H 10.464135 7.607871 0.000000 44 H 5.538024 4.166698 9.360875 0.000000 45 H 11.637423 9.366146 2.295011 10.335493 0.000000 46 H 8.426550 7.829828 4.766126 7.324227 4.295011 47 H 13.175857 11.238922 4.714301 11.498392 2.454710 48 H 10.460478 10.016974 6.315930 8.906213 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833844 0.0627080 0.0596540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8546188538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8125043372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2453 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 766. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000326 -0.000003649 -0.000002475 2 9 0.000000286 -0.000002214 -0.000000566 3 9 -0.000000587 0.000002064 0.000000420 4 8 -0.000000289 0.000001515 0.000000268 5 7 0.000000225 -0.000000918 0.000003199 6 7 0.000000091 -0.000000355 -0.000001504 7 7 -0.000000030 0.000000518 0.000004484 8 7 0.000000216 -0.000000130 0.000005761 9 7 -0.000000451 0.000002067 -0.000000753 10 6 0.000000091 0.000000066 0.000000548 11 6 0.000000110 -0.000000300 -0.000001646 12 6 0.000000190 -0.000001249 0.000001374 13 6 -0.000000317 0.000000530 0.000000132 14 6 -0.000000293 0.000001052 -0.000003239 15 6 0.000000209 -0.000001255 -0.000001852 16 6 0.000000488 -0.000000590 0.000000351 17 6 -0.000000610 0.000002483 0.000000434 18 6 0.000000265 -0.000001642 -0.000001932 19 6 -0.000000329 -0.000000120 -0.000000239 20 6 -0.000000425 0.000002938 0.000000682 21 6 0.000000870 -0.000001998 0.000004045 22 6 0.000000665 -0.000003205 -0.000002199 23 6 0.000000100 0.000001635 0.000000744 24 6 0.000000067 -0.000000816 -0.000001570 25 6 -0.000000218 0.000000263 0.000005822 26 6 0.000000339 -0.000001828 -0.000002207 27 6 -0.000000262 0.000000988 -0.000000920 28 6 0.000000058 -0.000001085 -0.000001815 29 6 -0.000000239 0.000001549 -0.000000401 30 6 -0.000000024 0.000000757 -0.000001355 31 6 -0.000000318 0.000001190 -0.000000418 32 1 0.000000309 -0.000001374 -0.000002229 33 1 0.000000281 -0.000001566 0.000001673 34 1 0.000000453 -0.000002635 0.000001120 35 1 -0.000000445 0.000002228 -0.000002762 36 1 -0.000000396 0.000001779 -0.000003075 37 1 -0.000000229 0.000000713 -0.000004536 38 1 -0.000000198 0.000001960 0.000002015 39 1 -0.000000496 0.000003421 0.000000864 40 1 0.000000263 -0.000001175 -0.000000097 41 1 -0.000000786 0.000004299 0.000000991 42 1 0.000000464 -0.000002772 0.000003948 43 1 0.000000802 -0.000004404 -0.000002400 44 1 -0.000000179 0.000001683 0.000006744 45 1 0.000000491 -0.000003204 -0.000002661 46 1 -0.000000273 0.000001650 -0.000000491 47 1 0.000000294 -0.000001879 -0.000002201 48 1 -0.000000561 0.000003016 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000128 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 92 110 DE= -7.73D-12 DEPred=-8.71D-11 R= 8.88D-02 Trust test= 8.88D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00316 0.00368 0.00412 0.00668 Eigenvalues --- 0.00840 0.00885 0.01283 0.01525 0.01583 Eigenvalues --- 0.01687 0.01878 0.01952 0.02097 0.02106 Eigenvalues --- 0.02149 0.02165 0.02194 0.02200 0.02204 Eigenvalues --- 0.02210 0.02221 0.02229 0.02251 0.02269 Eigenvalues --- 0.02276 0.02285 0.02320 0.02403 0.02497 Eigenvalues --- 0.02517 0.02700 0.02912 0.03679 0.03921 Eigenvalues --- 0.04934 0.05129 0.05314 0.05487 0.05610 Eigenvalues --- 0.05691 0.06110 0.06434 0.06602 0.07129 Eigenvalues --- 0.07736 0.08132 0.08520 0.09342 0.12265 Eigenvalues --- 0.14695 0.15008 0.15528 0.15898 0.15969 Eigenvalues --- 0.15995 0.16001 0.16001 0.16006 0.16021 Eigenvalues --- 0.16044 0.16096 0.16167 0.16525 0.17094 Eigenvalues --- 0.17778 0.19831 0.21442 0.21977 0.22238 Eigenvalues --- 0.22832 0.23093 0.23218 0.23827 0.24067 Eigenvalues --- 0.24241 0.24707 0.24917 0.25005 0.25208 Eigenvalues --- 0.25555 0.25871 0.26270 0.26654 0.27855 Eigenvalues --- 0.28944 0.29117 0.30011 0.31130 0.32189 Eigenvalues --- 0.32648 0.33045 0.33864 0.34515 0.34540 Eigenvalues --- 0.34626 0.34666 0.34738 0.35104 0.35201 Eigenvalues --- 0.35463 0.35489 0.35513 0.35629 0.35667 Eigenvalues --- 0.35775 0.35812 0.36025 0.36078 0.36258 Eigenvalues --- 0.36503 0.40384 0.41948 0.42144 0.42685 Eigenvalues --- 0.43142 0.43466 0.44326 0.46000 0.46383 Eigenvalues --- 0.46558 0.46894 0.47507 0.47752 0.47954 Eigenvalues --- 0.48066 0.48984 0.49924 0.50424 0.51981 Eigenvalues --- 0.52535 0.53504 0.55192 0.56478 0.61883 Eigenvalues --- 0.64378 0.65303 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.03979411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53040 0.46960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 -0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92601 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87425 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93198 0.00000 0.00000 -0.00000 0.00000 1.93198 A22 1.89675 -0.00000 -0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 -0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 -0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 -0.00000 0.00000 2.11998 A53 2.09696 -0.00000 -0.00000 0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 -0.00000 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2.07781 0.00000 0.00000 -0.00000 0.00000 2.07781 A74 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 -0.00000 0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 -0.00000 0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00001 -0.00001 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13876 0.00000 0.00000 0.00000 0.00001 3.13877 D3 -0.00527 0.00000 -0.00000 0.00000 0.00000 -0.00527 D4 3.12251 -0.00000 -0.00000 -0.00000 -0.00000 3.12251 D5 -2.84359 0.00000 0.00002 -0.00002 0.00001 -2.84359 D6 -0.75781 0.00000 0.00002 -0.00002 0.00001 -0.75781 D7 1.35526 -0.00000 0.00002 -0.00002 0.00001 1.35526 D8 3.03749 0.00000 -0.00000 0.00002 0.00002 3.03751 D9 0.00976 -0.00000 -0.00000 0.00000 -0.00000 0.00976 D10 -1.02780 0.00000 -0.00002 0.00003 0.00001 -1.02779 D11 1.05867 0.00000 -0.00002 0.00003 0.00001 1.05869 D12 3.12169 -0.00000 -0.00002 0.00003 0.00001 3.12170 D13 1.97367 0.00000 -0.00002 0.00006 0.00003 1.97370 D14 -2.22305 0.00000 -0.00002 0.00006 0.00003 -2.22301 D15 -0.16004 0.00000 -0.00002 0.00006 0.00003 -0.16000 D16 -0.01593 -0.00000 -0.00000 0.00000 0.00000 -0.01592 D17 3.13227 0.00000 0.00000 -0.00000 -0.00000 3.13227 D18 -3.02908 -0.00000 0.00000 -0.00003 -0.00002 -3.02910 D19 0.11911 0.00000 0.00001 -0.00003 -0.00002 0.11909 D20 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 -0.00000 -0.00000 -0.00000 -0.00001 -3.13783 D22 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D23 -3.12641 0.00000 0.00000 0.00000 0.00001 -3.12641 D24 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D25 3.13558 -0.00000 -0.00000 0.00000 0.00000 3.13558 D26 0.01432 0.00000 0.00000 -0.00000 -0.00000 0.01432 D27 -3.13422 -0.00000 -0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00842 D29 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92188 0.00000 -0.00000 0.00002 0.00002 -0.92186 D31 1.24998 0.00000 0.00000 0.00002 0.00002 1.24999 D32 -2.98758 0.00000 -0.00000 0.00002 0.00001 -2.98756 D33 -2.99271 0.00000 -0.00000 0.00002 0.00001 -2.99270 D34 -0.82086 0.00000 -0.00000 0.00002 0.00002 -0.82084 D35 1.22478 0.00000 -0.00000 0.00002 0.00001 1.22479 D36 1.17416 0.00000 -0.00000 0.00002 0.00002 1.17418 D37 -2.93716 0.00000 -0.00000 0.00002 0.00002 -2.93715 D38 -0.89153 0.00000 -0.00000 0.00002 0.00002 -0.89152 D39 1.22985 0.00000 -0.00001 0.00000 -0.00000 1.22985 D40 -0.85431 0.00000 -0.00001 0.00000 -0.00000 -0.85431 D41 -2.96153 0.00000 -0.00001 0.00000 -0.00000 -2.96154 D42 -2.99850 -0.00000 -0.00000 0.00000 -0.00000 -2.99850 D43 1.20053 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0.00000 -0.00000 0.00000 -0.00000 1.05653 D62 -1.03106 0.00000 -0.00000 0.00000 -0.00000 -1.03106 D63 1.92982 0.00000 0.00001 0.00001 0.00002 1.92984 D64 -1.22263 0.00000 0.00001 0.00001 0.00002 -1.22261 D65 -2.17095 0.00000 0.00001 0.00001 0.00002 -2.17094 D66 0.95978 0.00000 0.00001 0.00001 0.00002 0.95980 D67 -0.10490 0.00000 0.00001 0.00001 0.00002 -0.10489 D68 3.02582 0.00000 0.00001 0.00001 0.00002 3.02585 D69 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D70 3.13076 -0.00000 -0.00000 0.00000 -0.00000 3.13076 D71 -3.13995 0.00000 0.00000 -0.00000 0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01635 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 0.00000 -0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 -0.00000 0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00001 -3.12337 D87 3.13046 -0.00000 -0.00000 -0.00001 -0.00001 3.13045 D88 0.00411 -0.00000 -0.00000 0.00000 -0.00000 0.00411 D89 -2.92621 -0.00000 0.00001 0.00003 0.00003 -2.92618 D90 0.21699 0.00000 0.00001 0.00003 0.00003 0.21703 D91 0.23000 0.00000 0.00001 0.00003 0.00004 0.23004 D92 -2.90998 0.00000 0.00001 0.00003 0.00004 -2.90994 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 -0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00001 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00001 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 -0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.546437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700278 2.596328 2 9 0 -3.549656 -1.001995 1.765920 3 9 0 -6.991694 -0.957357 -1.399717 4 8 0 -0.814813 0.237175 -1.265043 5 7 0 -2.120107 2.019274 0.700910 6 7 0 1.556022 -1.052324 0.249754 7 7 0 -1.849531 2.725923 -0.421299 8 7 0 -3.659702 3.572215 0.623190 9 7 0 8.633985 0.988777 -1.670949 10 6 0 -1.514324 -0.222082 -0.134165 11 6 0 -0.878580 -1.580393 0.289266 12 6 0 -1.368057 0.817730 1.004608 13 6 0 -2.998792 -0.433058 -0.467716 14 6 0 -0.819058 -2.561680 -0.885891 15 6 0 0.489749 -1.407747 0.898003 16 6 0 -3.943011 -0.807271 0.486961 17 6 0 -3.470922 -0.246535 -1.766912 18 6 0 2.659370 -0.983859 1.074637 19 6 0 -5.286035 -0.989782 0.207528 20 6 0 -4.810016 -0.418969 -2.100414 21 6 0 -3.204844 2.529833 1.300447 22 6 0 2.418026 -1.299658 2.383135 23 6 0 -5.695236 -0.787696 -1.101135 24 6 0 3.954493 -0.573913 0.498164 25 6 0 -2.799903 3.644695 -0.422061 26 6 0 5.152635 -0.726729 1.207153 27 6 0 3.991145 -0.017083 -0.786142 28 6 0 6.358192 -0.324433 0.655384 29 6 0 5.191278 0.386716 -1.349534 30 6 0 6.380410 0.235377 -0.627547 31 6 0 7.626699 0.651746 -1.204673 32 1 0 -1.529844 -1.997157 1.062296 33 1 0 -0.314033 1.082035 1.108781 34 1 0 -1.736530 0.429519 1.952984 35 1 0 -0.160769 -2.178929 -1.666567 36 1 0 -1.815334 -2.714747 -1.307428 37 1 0 -0.436295 -3.526753 -0.545863 38 1 0 -1.013354 1.183840 -1.365598 39 1 0 -2.758273 0.035201 -2.532149 40 1 0 -5.982867 -1.277170 0.984390 41 1 0 -5.163859 -0.271736 -3.113458 42 1 0 -3.614361 2.120777 2.212624 43 1 0 3.102976 -1.306424 3.217975 44 1 0 -2.867330 4.390604 -1.200762 45 1 0 5.153026 -1.174163 2.194775 46 1 0 3.064964 0.097361 -1.336562 47 1 0 7.281096 -0.447560 1.210411 48 1 0 5.211025 0.819497 -2.343268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447662 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599502 4.266338 6.292766 0.000000 5 N 5.073822 3.507980 6.083201 2.957134 0.000000 6 N 2.560102 5.326278 8.705931 3.094879 4.811671 7 N 5.960368 4.644537 6.400445 2.824255 1.353484 8 N 7.159498 4.716072 5.975897 4.772977 2.188155 9 N 9.347888 12.814693 15.748742 9.487331 11.060657 10 C 3.850945 2.891568 5.669553 1.406811 2.467388 11 C 2.834395 3.106396 6.372676 2.392382 3.829940 12 C 3.663068 2.941151 6.368439 2.407164 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855119 14 C 3.920815 4.113500 6.398383 2.824423 5.019542 15 C 1.744963 4.151471 7.839284 3.014369 4.312153 16 C 5.234449 1.352176 3.588391 3.734436 3.370179 17 C 6.251619 3.613561 3.610532 2.746044 3.612304 18 C 2.534284 6.247416 9.963241 4.362909 5.657020 19 C 6.542915 2.333184 2.343834 4.864742 4.395560 20 C 7.400458 4.108158 2.353839 4.134007 4.585636 21 C 5.943232 3.579018 5.813056 4.189304 1.340436 22 C 1.715500 6.006895 10.147412 5.110998 5.868546 23 C 7.498074 3.587400 1.341171 4.989565 4.889580 24 C 3.981524 7.622514 11.116115 5.149082 6.608063 25 C 7.097763 5.190483 6.301255 4.032666 2.089301 26 C 4.705410 8.724555 12.423111 6.530796 7.790352 27 C 4.969008 8.021643 11.040079 4.836448 6.611012 28 C 6.079410 9.992889 13.521963 7.446841 8.796396 29 C 6.287237 9.382883 12.256992 6.008546 7.766976 30 C 6.759308 10.289120 13.447381 7.223410 8.786688 31 C 8.190312 11.682046 14.707980 8.451902 10.025049 32 H 2.775150 2.359041 6.080666 3.304545 4.075626 33 H 3.333983 3.904391 7.419086 2.568970 2.075253 34 H 3.346756 2.317682 6.385983 3.352948 2.059646 35 H 4.388156 4.965048 6.944421 2.535065 5.202774 36 H 4.787438 3.922609 5.467324 3.117159 5.151433 37 H 3.827429 4.627284 7.092539 3.850668 5.928581 38 H 5.212745 4.584442 6.350310 0.972474 2.488636 39 H 6.458872 4.491710 4.493265 2.328816 3.846618 40 H 6.949296 2.570413 2.608444 5.836263 5.086041 41 H 8.353301 5.191075 2.597685 4.752876 5.390970 42 H 5.823623 3.155224 5.824972 4.845575 2.127998 43 H 2.452358 6.816059 11.106183 6.150546 6.684046 44 H 8.043673 6.192487 6.756527 4.633350 3.130161 45 H 4.439004 8.714943 12.667344 7.041117 8.082582 46 H 4.898491 7.388313 10.112012 3.882954 5.893216 47 H 6.779919 10.859152 14.518443 8.493555 9.732804 48 H 7.108313 9.846461 12.367452 6.149178 8.028199 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980658 2.254748 0.000000 9 N 7.612671 10.699692 12.769964 0.000000 10 C 3.203704 2.980863 4.424130 10.335186 0.000000 11 C 2.491527 4.471242 5.864768 10.046491 1.558355 12 C 3.552062 2.430273 3.603374 10.355130 1.549003 13 C 4.652374 3.361863 4.203461 11.780955 1.536038 14 C 3.034609 5.407076 6.926128 10.128282 2.553860 15 C 1.297494 4.929505 6.487950 8.869691 2.547054 16 C 5.509599 4.206074 4.390754 12.886551 2.574250 17 C 5.475984 3.643500 4.509000 12.168154 2.548477 18 C 1.379310 6.027478 7.803351 6.864806 4.411488 19 C 6.842473 5.100142 4.861023 14.184863 3.864184 20 C 6.815488 4.634032 4.966970 13.524325 3.842718 21 C 6.049929 2.199939 1.323682 12.302923 3.533979 22 C 2.314203 6.502476 7.985695 7.765995 4.791800 23 C 7.380764 5.253299 5.111312 14.450160 4.328392 24 C 2.458302 6.739513 8.670755 5.389313 5.516483 25 C 6.441071 1.321873 1.355381 11.804550 4.085041 26 C 3.736074 7.975148 9.822384 4.831794 6.819248 27 C 2.841589 6.463025 8.567657 4.832246 5.547728 28 C 4.873930 8.822167 10.749098 3.509356 7.912672 29 C 4.224173 7.477065 9.611394 3.509704 6.841992 30 C 5.069769 8.601005 10.653765 2.595168 7.923353 31 C 6.470884 9.732154 11.800554 1.160012 9.244884 32 H 3.327988 4.960921 5.978881 10.940286 2.140713 33 H 2.964881 2.720526 4.198845 9.370306 2.164795 34 H 3.992211 3.305066 3.917075 10.999693 2.197761 35 H 2.808718 5.334809 7.110639 9.347838 2.830127 36 H 4.068724 5.512466 6.830437 11.092183 2.771377 37 H 3.274925 6.411607 7.883678 10.194401 3.500355 38 H 3.769813 1.992213 4.082006 9.654142 1.934946 39 H 5.247364 3.538571 4.824853 11.464489 2.713656 40 H 7.577934 5.923275 5.389257 15.027897 4.725701 41 H 7.554953 5.217131 5.567853 13.930192 4.711450 42 H 6.376071 3.227751 2.152911 12.899052 3.925120 43 H 3.356780 7.350610 8.733146 7.730562 5.807934 44 H 7.162087 2.101104 2.150446 12.003072 4.923934 45 H 4.091013 8.431507 10.132234 5.633756 7.126288 46 H 2.472868 5.647947 7.818975 5.649818 4.745279 47 H 5.836529 9.803153 11.670668 3.492221 8.900457 48 H 4.856596 7.561738 9.750238 3.492467 7.155092 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528143 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166629 3.088523 1.393913 3.836894 4.492093 17 C 3.567531 3.638135 1.394850 3.628839 4.912952 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447602 4.387823 2.448954 4.860073 5.831907 20 C 4.745067 4.797673 2.438531 4.689779 6.168930 21 C 4.829901 2.528359 3.456528 6.032873 5.414473 22 C 3.915445 4.551713 6.182254 4.770528 2.436298 23 C 5.075604 5.073069 2.792453 5.193309 6.529553 24 C 4.941178 5.524735 7.021463 5.352907 3.586028 25 C 5.612397 3.475240 4.082856 6.531307 6.171835 26 C 6.160099 6.704163 8.326896 6.588551 4.722485 27 C 5.226344 5.711808 7.009541 5.442700 4.126750 28 C 7.354071 7.818019 9.424771 7.674225 5.972525 29 C 6.587743 6.982308 8.278096 6.710599 5.511432 30 C 7.538602 7.939888 9.404350 7.728041 6.302940 31 C 8.919309 9.263591 10.706119 9.042044 7.720027 32 H 1.093349 2.820123 2.635365 2.149264 2.110250 33 H 2.842330 1.091639 3.462482 4.184546 2.624787 34 H 2.746595 1.088989 2.863064 4.224718 3.073248 35 H 2.167668 4.191979 3.541142 1.090550 2.755888 36 H 2.171106 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092471 2.726260 38 H 3.224550 2.424403 2.713396 3.781110 3.754935 39 H 3.755498 3.879910 2.130493 3.635177 4.939402 40 H 5.160318 5.068085 3.424301 5.640287 6.474509 41 H 5.626253 5.705569 3.422498 5.392884 7.024645 42 H 4.988232 2.864108 3.753028 6.272154 5.569779 43 H 4.950272 5.422284 7.181829 5.813754 3.495925 44 H 6.467465 4.458352 4.880815 7.254572 7.021087 45 H 6.338475 6.921608 8.607569 6.861596 4.845857 46 H 4.583635 5.064749 6.148608 4.728555 3.726977 47 H 8.289278 8.743635 10.415970 8.629976 6.865999 48 H 7.054998 7.381910 8.513971 7.065282 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796950 0.000000 19 C 1.383874 2.783067 7.992583 0.000000 20 C 2.756263 1.390730 8.135833 2.424668 0.000000 21 C 3.513248 4.145807 6.840031 4.232437 4.778899 22 C 6.655878 7.280910 1.367531 8.011357 8.551164 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900959 7.770105 1.475710 9.254447 9.142934 25 C 4.685405 4.171398 7.312132 5.296755 4.834335 26 C 9.124470 9.134625 2.509989 10.489723 10.501863 27 C 8.074406 7.529741 2.484105 9.380810 8.907821 28 C 10.313888 10.123491 3.780463 11.671816 11.503575 29 C 9.393272 8.695338 3.763726 10.681445 10.061751 30 C 10.435626 9.928703 4.269673 11.760286 11.305890 31 C 11.783402 11.148104 5.704807 13.093038 12.514818 32 H 2.751402 3.851867 4.310039 3.981759 4.822130 33 H 4.138311 4.472209 3.620803 5.461272 5.724143 34 H 2.923599 4.159663 4.700327 4.202383 5.157159 35 H 4.563386 3.834231 4.110423 5.585218 4.990109 36 H 3.374212 3.007351 5.356602 4.161293 3.855845 37 H 4.556245 4.632467 4.321513 5.524835 5.586088 38 H 3.997423 2.871701 4.913509 5.045311 4.186119 39 H 3.350879 1.082974 6.587734 3.866006 2.145301 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414585 4.632651 7.091790 4.060848 5.146086 43 H 7.573211 8.317968 2.212404 8.918440 9.575400 44 H 5.569866 4.710404 8.037829 6.064814 5.264542 45 H 9.262242 9.535614 2.740300 10.628130 10.875715 46 H 7.297623 6.559060 2.673466 8.561850 7.928769 47 H 11.253149 11.158438 4.654718 12.618738 12.536242 48 H 9.718691 8.766117 4.630886 10.953005 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793292 8.844617 0.000000 24 C 7.844297 2.537824 9.783698 0.000000 25 C 2.091394 7.716380 5.337620 8.016566 0.000000 26 C 8.970025 3.031380 11.090907 1.400558 9.219899 27 C 7.913463 3.763511 9.722091 1.400302 7.723956 28 C 10.000729 4.411473 12.189549 2.421720 10.039201 29 C 9.061468 4.946473 10.952494 2.422072 8.679493 30 C 10.042848 5.207786 12.128158 2.794146 9.795092 31 C 11.274979 6.618959 13.399876 4.229302 10.875856 32 H 4.832802 4.220995 4.847032 5.694016 5.970499 33 H 3.238771 3.841951 6.110398 4.619019 3.884617 34 H 2.644441 4.520555 5.145931 5.959121 4.136297 35 H 6.343659 4.880920 5.734594 4.919097 6.513710 36 H 6.019748 5.791724 4.337017 6.413598 6.495826 37 H 6.910568 4.656836 5.955436 5.393355 7.551929 38 H 3.704338 5.656424 5.086936 5.589528 3.183995 39 H 4.594715 7.261951 3.369083 7.390199 4.181226 40 H 4.723407 8.516571 2.161418 9.974072 6.027779 41 H 5.582929 9.420941 2.144300 9.812211 5.307574 42 H 1.080323 6.936724 4.875475 8.215125 3.150751 43 H 7.627737 1.079889 9.814903 2.942622 8.520998 44 H 3.135671 8.553267 5.900997 8.606396 1.080418 45 H 9.185499 2.744350 11.344478 2.162237 9.660139 46 H 7.223657 4.025709 8.807943 2.146646 6.914951 47 H 10.900821 5.074525 13.184996 3.404342 11.001729 48 H 9.328920 5.884772 11.093805 3.405026 8.709061 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073704 7.528164 8.391180 33 H 5.758973 4.830461 6.833909 6.069203 6.967585 34 H 7.025224 6.364631 8.232663 7.674828 8.519481 35 H 6.212843 4.763099 7.164319 5.943689 7.049501 36 H 7.669937 6.423732 8.739151 7.662471 8.737031 37 H 6.492252 5.654887 7.606767 6.901500 7.786384 38 H 6.949011 5.179093 7.790953 6.255647 7.490798 39 H 8.783244 6.971794 9.664348 8.044718 9.337189 40 H 11.151323 10.208012 12.382152 11.535910 12.559330 41 H 11.193961 9.449622 12.122896 10.524916 11.819775 42 H 9.272512 8.450252 10.385368 9.655838 10.560150 43 H 2.929258 4.299326 4.257654 5.299988 5.282686 44 H 9.813510 8.163228 10.525545 8.999689 10.154565 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083454 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282056 3.310858 0.000000 34 H 9.883838 2.593222 1.778189 0.000000 35 H 8.298839 3.058448 4.284849 4.731615 0.000000 36 H 10.024761 2.492395 4.744210 4.530222 1.775857 37 H 9.105261 2.474204 4.898339 4.856638 1.774408 38 H 8.657918 4.034870 2.573318 3.479220 3.482198 39 H 10.487610 4.308080 4.508496 4.616911 3.521169 40 H 13.918800 4.511525 6.141416 4.677856 6.460462 41 H 12.965133 5.798281 6.571211 6.156881 5.546331 42 H 11.840498 4.756664 3.631751 2.540475 6.742618 43 H 6.622561 5.156267 4.672193 5.294763 5.939028 44 H 11.140185 6.907517 4.774928 5.187968 7.120478 45 H 4.583585 6.827927 6.013198 7.077870 6.644993 46 H 4.597192 5.590508 4.285662 5.829733 3.961786 47 H 2.675920 8.947394 7.748288 9.090559 8.164312 48 H 2.675822 8.060442 6.520110 8.177921 6.189075 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816083 0.000000 39 H 3.154566 4.693019 2.392687 0.000000 40 H 4.968640 6.177924 6.022879 4.948371 0.000000 41 H 4.521356 6.287888 4.732907 2.493788 4.298143 42 H 6.245763 7.043007 4.521810 5.253131 4.320234 43 H 6.830258 5.623413 6.644903 8.319743 9.356404 44 H 7.183598 8.308030 3.707793 4.555657 6.826794 45 H 7.949646 6.654795 7.500712 9.294892 11.201953 46 H 5.632593 5.100806 4.220659 5.945029 9.441366 47 H 9.706941 8.492588 8.837149 10.725145 13.291803 48 H 7.933068 7.349339 6.311219 8.010025 11.864760 41 42 43 44 45 41 H 0.000000 42 H 6.040879 0.000000 43 H 10.464138 7.607828 0.000000 44 H 5.538038 4.166698 9.360872 0.000000 45 H 11.637433 9.366110 2.295024 10.335493 0.000000 46 H 8.426572 7.829707 4.766116 7.324103 4.295011 47 H 13.175874 11.238850 4.714302 11.498353 2.454711 48 H 10.460507 10.016832 6.315919 8.906062 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556650743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135506069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 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 0.000000613 -0.000003736 -0.000002388 2 9 0.000000364 -0.000002269 -0.000000513 3 9 -0.000000404 0.000002040 0.000000487 4 8 -0.000000220 0.000001417 0.000000298 5 7 0.000000330 -0.000000720 0.000003414 6 7 0.000000299 -0.000000404 -0.000001856 7 7 0.000000510 0.000001011 0.000004533 8 7 -0.000000059 -0.000000419 0.000006022 9 7 -0.000000095 0.000002096 -0.000000937 10 6 0.000000072 0.000000063 0.000000229 11 6 0.000000090 -0.000000625 -0.000001713 12 6 0.000000115 -0.000001275 0.000001616 13 6 -0.000000120 0.000000664 -0.000000100 14 6 -0.000000292 0.000001151 -0.000003154 15 6 -0.000000173 -0.000001018 -0.000001711 16 6 -0.000000072 -0.000000668 0.000000068 17 6 -0.000000358 0.000002404 0.000000786 18 6 0.000000173 -0.000001638 -0.000001871 19 6 0.000000151 -0.000000153 0.000000247 20 6 -0.000000525 0.000002904 0.000000725 21 6 0.000000413 -0.000001657 0.000003973 22 6 0.000000554 -0.000003107 -0.000002144 23 6 -0.000000244 0.000001669 0.000000314 24 6 0.000000044 -0.000000836 -0.000001587 25 6 -0.000000347 -0.000000024 0.000005700 26 6 0.000000289 -0.000001797 -0.000001957 27 6 -0.000000212 0.000000889 -0.000000931 28 6 0.000000385 -0.000001092 -0.000001736 29 6 -0.000000238 0.000001650 -0.000000601 30 6 -0.000000106 0.000000732 -0.000001453 31 6 -0.000000703 0.000001116 -0.000000175 32 1 0.000000277 -0.000001344 -0.000002308 33 1 0.000000299 -0.000001571 0.000001687 34 1 0.000000506 -0.000002586 0.000001118 35 1 -0.000000440 0.000002229 -0.000002773 36 1 -0.000000372 0.000001822 -0.000003062 37 1 -0.000000266 0.000000716 -0.000004474 38 1 -0.000000328 0.000001905 0.000001923 39 1 -0.000000512 0.000003446 0.000000857 40 1 0.000000185 -0.000001199 -0.000000177 41 1 -0.000000786 0.000004298 0.000000971 42 1 0.000000642 -0.000002828 0.000003818 43 1 0.000000736 -0.000004493 -0.000002398 44 1 -0.000000091 0.000001646 0.000006713 45 1 0.000000484 -0.000003102 -0.000002762 46 1 -0.000000270 0.000001657 -0.000000450 47 1 0.000000239 -0.000001873 -0.000002254 48 1 -0.000000539 0.000002906 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000115 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 92 111 DE= -3.96D-11 DEPred=-6.55D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00228 0.00306 0.00416 0.00511 0.00670 Eigenvalues --- 0.00856 0.00886 0.01282 0.01510 0.01581 Eigenvalues --- 0.01696 0.01875 0.01948 0.02077 0.02104 Eigenvalues --- 0.02147 0.02165 0.02169 0.02197 0.02203 Eigenvalues --- 0.02210 0.02220 0.02226 0.02251 0.02267 Eigenvalues --- 0.02276 0.02285 0.02320 0.02387 0.02491 Eigenvalues --- 0.02514 0.02691 0.02880 0.03726 0.03923 Eigenvalues --- 0.04946 0.05151 0.05329 0.05465 0.05612 Eigenvalues --- 0.05694 0.06095 0.06420 0.06597 0.07077 Eigenvalues --- 0.07725 0.08104 0.08510 0.09328 0.12286 Eigenvalues --- 0.14501 0.15287 0.15531 0.15908 0.15968 Eigenvalues --- 0.15996 0.16001 0.16002 0.16006 0.16020 Eigenvalues --- 0.16047 0.16096 0.16170 0.16460 0.17140 Eigenvalues --- 0.17747 0.19862 0.21537 0.21974 0.22235 Eigenvalues --- 0.22835 0.23027 0.23250 0.23971 0.24101 Eigenvalues --- 0.24266 0.24733 0.24900 0.25014 0.25266 Eigenvalues --- 0.25543 0.25805 0.26203 0.26658 0.27733 Eigenvalues --- 0.28935 0.29152 0.29924 0.31244 0.32272 Eigenvalues --- 0.32541 0.32972 0.33859 0.34418 0.34520 Eigenvalues --- 0.34540 0.34647 0.34730 0.35035 0.35131 Eigenvalues --- 0.35478 0.35489 0.35503 0.35636 0.35677 Eigenvalues --- 0.35755 0.35801 0.36019 0.36073 0.36288 Eigenvalues --- 0.36480 0.40256 0.41604 0.42107 0.42634 Eigenvalues --- 0.42945 0.43526 0.43966 0.45909 0.46471 Eigenvalues --- 0.46527 0.46883 0.47568 0.47669 0.47927 Eigenvalues --- 0.48115 0.48978 0.49537 0.50430 0.52128 Eigenvalues --- 0.52463 0.53539 0.55356 0.56442 0.61703 Eigenvalues --- 0.64269 0.65451 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.66112887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28476747D-03 Quartic linear search produced a step of -0.24951. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93198 0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 -0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 -0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 -0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 -0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 -0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.961900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700279 2.596329 2 9 0 -3.549659 -1.001995 1.765919 3 9 0 -6.991694 -0.957350 -1.399720 4 8 0 -0.814813 0.237174 -1.265043 5 7 0 -2.120106 2.019275 0.700915 6 7 0 1.556023 -1.052322 0.249755 7 7 0 -1.849521 2.725932 -0.421287 8 7 0 -3.659713 3.572205 0.623183 9 7 0 8.633981 0.988778 -1.670959 10 6 0 -1.514324 -0.222083 -0.134164 11 6 0 -0.878579 -1.580393 0.289268 12 6 0 -1.368058 0.817730 1.004611 13 6 0 -2.998792 -0.433059 -0.467716 14 6 0 -0.819057 -2.561681 -0.885888 15 6 0 0.489750 -1.407745 0.898005 16 6 0 -3.943012 -0.807270 0.486961 17 6 0 -3.470920 -0.246534 -1.766912 18 6 0 2.659371 -0.983857 1.074637 19 6 0 -5.286036 -0.989779 0.207526 20 6 0 -4.810015 -0.418966 -2.100415 21 6 0 -3.204854 2.529824 1.300441 22 6 0 2.418028 -1.299655 2.383135 23 6 0 -5.695236 -0.787691 -1.101136 24 6 0 3.954494 -0.573913 0.498164 25 6 0 -2.799902 3.644694 -0.422058 26 6 0 5.152636 -0.726726 1.207153 27 6 0 3.991146 -0.017086 -0.786144 28 6 0 6.358193 -0.324430 0.655383 29 6 0 5.191279 0.386712 -1.349537 30 6 0 6.380411 0.235376 -0.627549 31 6 0 7.626699 0.651745 -1.204675 32 1 0 -1.529843 -1.997156 1.062298 33 1 0 -0.314035 1.082033 1.108788 34 1 0 -1.736534 0.429517 1.952986 35 1 0 -0.160764 -2.178932 -1.666563 36 1 0 -1.815333 -2.714743 -1.307428 37 1 0 -0.436299 -3.526755 -0.545858 38 1 0 -1.013350 1.183840 -1.365596 39 1 0 -2.758269 0.035201 -2.532148 40 1 0 -5.982869 -1.277166 0.984388 41 1 0 -5.163857 -0.271732 -3.113459 42 1 0 -3.614378 2.120763 2.212612 43 1 0 3.102979 -1.306423 3.217975 44 1 0 -2.867324 4.390606 -1.200757 45 1 0 5.153027 -1.174158 2.194776 46 1 0 3.064965 0.097355 -1.336564 47 1 0 7.281097 -0.447555 1.210411 48 1 0 5.211026 0.819489 -2.343272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599504 4.266339 6.292764 0.000000 5 N 5.073823 3.507980 6.083201 2.957138 0.000000 6 N 2.560102 5.326281 8.705932 3.094879 4.811671 7 N 5.960366 4.644543 6.400457 2.824263 1.353484 8 N 7.159502 4.716065 5.975877 4.772975 2.188155 9 N 9.347888 12.814694 15.748737 9.487328 11.060656 10 C 3.850946 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372679 2.392383 3.829941 12 C 3.663070 2.941151 6.368437 2.407167 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113501 6.398386 2.824423 5.019545 15 C 1.744963 4.151474 7.839286 3.014369 4.312153 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746042 3.612307 18 C 2.534283 6.247420 9.963243 4.362909 5.657020 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134005 4.585638 21 C 5.943236 3.579009 5.813038 4.189302 1.340436 22 C 1.715501 6.006899 10.147415 5.110999 5.868545 23 C 7.498078 3.587400 1.341171 4.989563 4.889581 24 C 3.981524 7.622517 11.116116 5.149083 6.608063 25 C 7.097763 5.190482 6.301250 4.032666 2.089301 26 C 4.705410 8.724559 12.423113 6.530797 7.790351 27 C 4.969008 8.021647 11.040079 4.836449 6.611015 28 C 6.079410 9.992893 13.521964 7.446842 8.796396 29 C 6.287237 9.382887 12.256992 6.008547 7.766979 30 C 6.759308 10.289124 13.447380 7.223410 8.786689 31 C 8.190311 11.682049 14.707979 8.451902 10.025050 32 H 2.775150 2.359044 6.080670 3.304544 4.075626 33 H 3.333981 3.904390 7.419086 2.568976 2.075253 34 H 3.346760 2.317680 6.385980 3.352950 2.059645 35 H 4.388152 4.965050 6.944428 2.535067 5.202780 36 H 4.787438 3.922609 5.467327 3.117154 5.151433 37 H 3.827429 4.627282 7.092540 3.850670 5.928583 38 H 5.212743 4.584444 6.350311 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328812 3.846621 40 H 6.949301 2.570413 2.608444 5.836263 5.086041 41 H 8.353303 5.191075 2.597684 4.752874 5.390972 42 H 5.823630 3.155208 5.824945 4.845571 2.127998 43 H 2.452359 6.816064 11.106186 6.150547 6.684046 44 H 8.043672 6.192487 6.756526 4.633350 3.130160 45 H 4.439003 8.714947 12.667346 7.041116 8.082580 46 H 4.898492 7.388317 10.112012 3.882955 5.893221 47 H 6.779919 10.859156 14.518445 8.493556 9.732803 48 H 7.108313 9.846464 12.367450 6.149180 8.028204 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699682 12.769969 0.000000 10 C 3.203704 2.980870 4.424126 10.335183 0.000000 11 C 2.491527 4.471247 5.864765 10.046489 1.558355 12 C 3.552063 2.430273 3.603374 10.355131 1.549004 13 C 4.652375 3.361875 4.203453 11.780952 1.536038 14 C 3.034609 5.407084 6.926123 10.128279 2.553861 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509601 4.206084 4.390743 12.886550 2.574251 17 C 5.475983 3.643515 4.508988 12.168148 2.548477 18 C 1.379310 6.027473 7.803354 6.864805 4.411488 19 C 6.842475 5.100152 4.861008 14.184861 3.864185 20 C 6.815487 4.634046 4.966954 13.524319 3.842718 21 C 6.049931 2.199939 1.323682 12.302929 3.533974 22 C 2.314204 6.502469 7.985699 7.765995 4.791800 23 C 7.380765 5.253310 5.111295 14.450156 4.328392 24 C 2.458302 6.739507 8.670760 5.389313 5.516484 25 C 6.441069 1.321873 1.355381 11.804547 4.085041 26 C 3.736074 7.975140 9.822389 4.831795 6.819248 27 C 2.841589 6.463023 8.567664 4.832243 5.547729 28 C 4.873931 8.822159 10.749104 3.509358 7.912672 29 C 4.224173 7.477062 9.611402 3.509700 6.841993 30 C 5.069768 8.601000 10.653772 2.595168 7.923354 31 C 6.470883 9.732147 11.800561 1.160012 9.244883 32 H 3.327988 4.960926 5.978876 10.940284 2.140712 33 H 2.964882 2.720524 4.198849 9.370308 2.164796 34 H 3.992214 3.305066 3.917076 10.999697 2.197761 35 H 2.808715 5.334820 7.110638 9.347831 2.830129 36 H 4.068722 5.512474 6.830426 11.092177 2.771374 37 H 3.274929 6.411615 7.883672 10.194404 3.500355 38 H 3.769809 1.992222 4.082005 9.654134 1.934947 39 H 5.247361 3.538586 4.824844 11.464481 2.713655 40 H 7.577937 5.923283 5.389242 15.027897 4.725702 41 H 7.554953 5.217146 5.567836 13.930184 4.711450 42 H 6.376074 3.227751 2.152911 12.899063 3.925113 43 H 3.356780 7.350603 8.733152 7.730563 5.807935 44 H 7.162084 2.101104 2.150446 12.003064 4.923934 45 H 4.091013 8.431498 10.132238 5.633759 7.126287 46 H 2.472867 5.647948 7.818982 5.649814 4.745281 47 H 5.836529 9.803144 11.670674 3.492226 8.900457 48 H 4.856595 7.561737 9.750247 3.492461 7.155093 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836895 4.492094 17 C 3.567532 3.638135 1.394850 3.628840 4.912952 18 C 3.672840 4.412574 5.890419 4.293326 2.217687 19 C 4.447604 4.387822 2.448954 4.860076 5.831909 20 C 4.745069 4.797673 2.438531 4.689781 6.168931 21 C 4.829897 2.528359 3.456518 6.032867 5.414472 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075606 5.073068 2.792453 5.193312 6.529555 24 C 4.941178 5.524737 7.021464 5.352907 3.586028 25 C 5.612397 3.475239 4.082856 6.531307 6.171833 26 C 6.160099 6.704165 8.326897 6.588551 4.722485 27 C 5.226343 5.711812 7.009541 5.442699 4.126750 28 C 7.354071 7.818021 9.424772 7.674225 5.972525 29 C 6.587743 6.982313 8.278097 6.710598 5.511433 30 C 7.538601 7.939891 9.404350 7.728040 6.302940 31 C 8.919309 9.263593 10.706119 9.042043 7.720026 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624785 34 H 2.746594 1.088989 2.863062 4.224717 3.073249 35 H 2.167667 4.191982 3.541146 1.090550 2.755886 36 H 2.171105 4.245462 2.704030 1.092561 3.447548 37 H 2.163648 4.706026 4.017889 1.092470 2.726263 38 H 3.224550 2.424404 2.713398 3.781111 3.754932 39 H 3.755498 3.879910 2.130492 3.635177 4.939400 40 H 5.160321 5.068084 3.424301 5.640289 6.474512 41 H 5.626256 5.705569 3.422498 5.392887 7.024646 42 H 4.988226 2.864108 3.753013 6.272145 5.569779 43 H 4.950272 5.422285 7.181830 5.813753 3.495925 44 H 6.467465 4.458350 4.880817 7.254573 7.021084 45 H 6.338475 6.921608 8.607569 6.861596 4.845857 46 H 4.583635 5.064754 6.148608 4.728552 3.726977 47 H 8.289278 8.743637 10.415970 8.629976 6.865999 48 H 7.054998 7.381916 8.513971 7.065280 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796949 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513236 4.145795 6.840035 4.232421 4.778883 22 C 6.655881 7.280911 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900962 7.770104 1.475710 9.254449 9.142934 25 C 4.685404 4.171398 7.312130 5.296752 4.834332 26 C 9.124472 9.134624 2.509990 10.489725 10.501863 27 C 8.074408 7.529740 2.484105 9.380812 8.907819 28 C 10.313890 10.123490 3.780463 11.671818 11.503574 29 C 9.393274 8.695337 3.763726 10.681447 10.061749 30 C 10.435627 9.928701 4.269673 11.760287 11.305889 31 C 11.783403 11.148101 5.704806 13.093038 12.514816 32 H 2.751405 3.851868 4.310039 3.981763 4.822133 33 H 4.138311 4.472210 3.620803 5.461271 5.724143 34 H 2.923597 4.159661 4.700330 4.202380 5.157156 35 H 4.563389 3.834236 4.110419 5.585223 4.990114 36 H 3.374212 3.007349 5.356601 4.161295 3.855845 37 H 4.556243 4.632466 4.321517 5.524834 5.586088 38 H 3.997425 2.871702 4.913505 5.045313 4.186121 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163299 8.902257 3.399921 1.083116 42 H 3.414565 4.632633 7.091797 4.060823 5.146064 43 H 7.573215 8.317969 2.212404 8.918444 9.575401 44 H 5.569867 4.710407 8.037825 6.064814 5.264543 45 H 9.262244 9.535613 2.740300 10.628132 10.875715 46 H 7.297625 6.559058 2.673466 8.561851 7.928768 47 H 11.253151 11.158437 4.654718 12.618741 12.536242 48 H 9.718693 8.766116 4.630886 10.953006 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793275 8.844620 0.000000 24 C 7.844303 2.537824 9.783698 0.000000 25 C 2.091393 7.716378 5.337616 8.016565 0.000000 26 C 8.970031 3.031380 11.090908 1.400558 9.219897 27 C 7.913470 3.763511 9.722091 1.400302 7.723958 28 C 10.000736 4.411473 12.189550 2.421720 10.039200 29 C 9.061476 4.946473 10.952494 2.422072 8.679495 30 C 10.042855 5.207785 12.128157 2.794146 9.795092 31 C 11.274987 6.618958 13.399875 4.229301 10.875856 32 H 4.832797 4.220995 4.847035 5.694017 5.970498 33 H 3.238775 3.841948 6.110398 4.619021 3.884618 34 H 2.644441 4.520558 5.145928 5.959126 4.136296 35 H 6.343657 4.880917 5.734600 4.919093 6.513714 36 H 6.019738 5.791725 4.337019 6.413597 6.495822 37 H 6.910562 4.656840 5.955436 5.393359 7.551929 38 H 3.704337 5.656420 5.086937 5.589524 3.183996 39 H 4.594706 7.261948 3.369083 7.390196 4.181226 40 H 4.723392 8.516576 2.161418 9.974075 6.027776 41 H 5.582914 9.420942 2.144300 9.812210 5.307572 42 H 1.080323 6.936733 4.875449 8.215135 3.150750 43 H 7.627744 1.079889 9.814906 2.942622 8.520997 44 H 3.135670 8.553263 5.900998 8.606392 1.080418 45 H 9.185504 2.744349 11.344479 2.162237 9.660136 46 H 7.223664 4.025709 8.807942 2.146646 6.914955 47 H 10.900828 5.074524 13.184997 3.404342 11.001727 48 H 9.328929 5.884772 11.093804 3.405026 8.709065 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803712 6.149694 8.073704 7.528164 8.391180 33 H 5.758973 4.830467 6.833911 6.069210 6.967589 34 H 7.025228 6.364637 8.232668 7.674834 8.519487 35 H 6.212839 4.763095 7.164315 5.943685 7.049497 36 H 7.669936 6.423729 8.739150 7.662467 8.737028 37 H 6.492258 5.654890 7.606772 6.901504 7.786388 38 H 6.949007 5.179090 7.790949 6.255645 7.490795 39 H 8.783241 6.971791 9.664345 8.044715 9.337186 40 H 11.151326 10.208015 12.382155 11.535912 12.559332 41 H 11.193960 9.449620 12.122895 10.524914 11.819773 42 H 9.272523 8.450263 10.385380 9.655850 10.560162 43 H 2.929257 4.299326 4.257653 5.299987 5.282685 44 H 9.813505 8.163227 10.525540 8.999688 10.154561 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282059 3.310855 0.000000 34 H 9.883843 2.593220 1.778188 0.000000 35 H 8.298835 3.058448 4.284852 4.731616 0.000000 36 H 10.024758 2.492396 4.744208 4.530218 1.775857 37 H 9.105265 2.474202 4.898340 4.856636 1.774408 38 H 8.657914 4.034870 2.573321 3.479222 3.482201 39 H 10.487606 4.308079 4.508498 4.616909 3.521172 40 H 13.918802 4.511529 6.141415 4.677853 6.460467 41 H 12.965130 5.798284 6.571212 6.156879 5.546338 42 H 11.840510 4.756655 3.631757 2.540476 6.742613 43 H 6.622560 5.156267 4.672191 5.294768 5.939023 44 H 11.140180 6.907516 4.774928 5.187967 7.120483 45 H 4.583584 6.827927 6.013196 7.077873 6.644989 46 H 4.597191 5.590508 4.285671 5.829739 3.961781 47 H 2.675919 8.947394 7.748289 9.090563 8.164309 48 H 2.675821 8.060441 6.520118 8.177928 6.189071 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154562 4.693018 2.392688 0.000000 40 H 4.968642 6.177923 6.022881 4.948371 0.000000 41 H 4.521357 6.287890 4.732908 2.493789 4.298143 42 H 6.245748 7.042997 4.521808 5.253117 4.320209 43 H 6.830258 5.623416 6.644900 8.319741 9.356409 44 H 7.183596 8.308031 3.707794 4.555661 6.826794 45 H 7.949646 6.654799 7.500708 9.294889 11.201956 46 H 5.632589 5.100808 4.220657 5.945026 9.441368 47 H 9.706940 8.492594 8.837144 10.725142 13.291807 48 H 7.933063 7.349341 6.311217 8.010022 11.864762 41 42 43 44 45 41 H 0.000000 42 H 6.040857 0.000000 43 H 10.464140 7.607840 0.000000 44 H 5.538040 4.166697 9.360867 0.000000 45 H 11.637432 9.366120 2.295022 10.335486 0.000000 46 H 8.426570 7.829716 4.766116 7.324104 4.295010 47 H 13.175874 11.238863 4.714301 11.498347 2.454711 48 H 10.460504 10.016844 6.315919 8.906063 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555808716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134663836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1332 231. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000620 -0.000003449 -0.000002266 2 9 0.000000457 -0.000002327 -0.000000372 3 9 -0.000000305 0.000002035 0.000000516 4 8 -0.000000190 0.000001819 0.000000784 5 7 0.000000564 -0.000000840 0.000003406 6 7 0.000000000 -0.000000329 -0.000001672 7 7 -0.000000498 0.000000243 0.000004050 8 7 0.000000297 -0.000000737 0.000005764 9 7 -0.000000388 0.000001903 -0.000000421 10 6 -0.000000127 0.000000268 0.000000100 11 6 0.000000000 -0.000000343 -0.000001829 12 6 0.000000213 -0.000001420 0.000001569 13 6 -0.000000078 0.000000698 0.000000405 14 6 -0.000000285 0.000001229 -0.000003080 15 6 0.000000228 -0.000001381 -0.000001946 16 6 0.000000026 -0.000000565 -0.000000094 17 6 -0.000000418 0.000002412 0.000000565 18 6 0.000000325 -0.000001528 -0.000001794 19 6 0.000000096 -0.000000166 0.000000069 20 6 -0.000000545 0.000002927 0.000000706 21 6 0.000000281 -0.000001760 0.000004328 22 6 0.000000504 -0.000003417 -0.000002328 23 6 -0.000000340 0.000001618 0.000000362 24 6 0.000000076 -0.000000826 -0.000001615 25 6 0.000000290 0.000000878 0.000005652 26 6 0.000000173 -0.000001779 -0.000002103 27 6 -0.000000150 0.000000806 -0.000000762 28 6 0.000000153 -0.000001177 -0.000001737 29 6 -0.000000480 0.000001684 -0.000000717 30 6 -0.000000220 0.000000543 -0.000000872 31 6 0.000000002 0.000001520 -0.000001224 32 1 0.000000177 -0.000001423 -0.000002154 33 1 0.000000313 -0.000001522 0.000001583 34 1 0.000000537 -0.000002600 0.000001129 35 1 -0.000000454 0.000002203 -0.000002790 36 1 -0.000000390 0.000001765 -0.000003110 37 1 -0.000000214 0.000000715 -0.000004515 38 1 -0.000000304 0.000001761 0.000001976 39 1 -0.000000646 0.000003450 0.000000810 40 1 0.000000196 -0.000001173 -0.000000183 41 1 -0.000000714 0.000004297 0.000000982 42 1 0.000000666 -0.000002912 0.000003888 43 1 0.000000702 -0.000004464 -0.000002346 44 1 -0.000000183 0.000001660 0.000006700 45 1 0.000000528 -0.000003123 -0.000002693 46 1 -0.000000295 0.000001712 -0.000000483 47 1 0.000000306 -0.000001885 -0.000002218 48 1 -0.000000504 0.000002999 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001850 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 0.000000086 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 92 112 DE= -2.55D-11 DEPred=-1.96D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00310 0.00362 0.00503 0.00662 Eigenvalues --- 0.00833 0.00901 0.01287 0.01518 0.01585 Eigenvalues --- 0.01707 0.01876 0.01951 0.02086 0.02104 Eigenvalues --- 0.02148 0.02165 0.02177 0.02199 0.02203 Eigenvalues --- 0.02210 0.02220 0.02227 0.02251 0.02268 Eigenvalues --- 0.02276 0.02285 0.02317 0.02384 0.02493 Eigenvalues --- 0.02515 0.02692 0.02926 0.03688 0.03938 Eigenvalues --- 0.04965 0.05206 0.05317 0.05464 0.05612 Eigenvalues --- 0.05694 0.06096 0.06450 0.06668 0.07080 Eigenvalues --- 0.07738 0.08120 0.08555 0.09335 0.12315 Eigenvalues --- 0.14581 0.15420 0.15471 0.15919 0.15970 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16020 Eigenvalues --- 0.16046 0.16091 0.16167 0.16466 0.17134 Eigenvalues --- 0.17821 0.19918 0.21453 0.21989 0.22213 Eigenvalues --- 0.22845 0.23063 0.23232 0.23924 0.24139 Eigenvalues --- 0.24222 0.24720 0.24897 0.25020 0.25303 Eigenvalues --- 0.25541 0.25792 0.26186 0.26664 0.27739 Eigenvalues --- 0.28954 0.29185 0.29946 0.31127 0.32259 Eigenvalues --- 0.32637 0.32861 0.33826 0.34475 0.34525 Eigenvalues --- 0.34542 0.34649 0.34737 0.35012 0.35127 Eigenvalues --- 0.35487 0.35489 0.35500 0.35636 0.35667 Eigenvalues --- 0.35746 0.35800 0.36018 0.36076 0.36288 Eigenvalues --- 0.36474 0.40232 0.41610 0.42092 0.42646 Eigenvalues --- 0.43015 0.43511 0.43966 0.45933 0.46370 Eigenvalues --- 0.46524 0.46888 0.47579 0.47696 0.47936 Eigenvalues --- 0.48120 0.48979 0.49523 0.50452 0.52162 Eigenvalues --- 0.52435 0.53549 0.55344 0.56427 0.61612 Eigenvalues --- 0.64262 0.65533 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.36819618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53122 0.46878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 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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=-1.490322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700278 2.596325 2 9 0 -3.549656 -1.001989 1.765920 3 9 0 -6.991695 -0.957360 -1.399716 4 8 0 -0.814816 0.237177 -1.265047 5 7 0 -2.120107 2.019277 0.700914 6 7 0 1.556023 -1.052320 0.249752 7 7 0 -1.849536 2.725928 -0.421295 8 7 0 -3.659711 3.572211 0.623197 9 7 0 8.633989 0.988771 -1.670948 10 6 0 -1.514324 -0.222080 -0.134167 11 6 0 -0.878580 -1.580390 0.289263 12 6 0 -1.368056 0.817733 1.004607 13 6 0 -2.998793 -0.433057 -0.467717 14 6 0 -0.819057 -2.561677 -0.885893 15 6 0 0.489750 -1.407743 0.898001 16 6 0 -3.943012 -0.807268 0.486961 17 6 0 -3.470922 -0.246537 -1.766913 18 6 0 2.659371 -0.983857 1.074636 19 6 0 -5.286036 -0.989780 0.207528 20 6 0 -4.810017 -0.418973 -2.100415 21 6 0 -3.204845 2.529831 1.300453 22 6 0 2.418026 -1.299656 2.383133 23 6 0 -5.695237 -0.787697 -1.101134 24 6 0 3.954495 -0.573913 0.498164 25 6 0 -2.799914 3.644694 -0.422056 26 6 0 5.152635 -0.726726 1.207156 27 6 0 3.991149 -0.017088 -0.786145 28 6 0 6.358193 -0.324432 0.655388 29 6 0 5.191283 0.386708 -1.349536 30 6 0 6.380414 0.235373 -0.627546 31 6 0 7.626704 0.651741 -1.204669 32 1 0 -1.529843 -1.997154 1.062293 33 1 0 -0.314032 1.082038 1.108778 34 1 0 -1.736526 0.429520 1.952984 35 1 0 -0.160764 -2.178928 -1.666568 36 1 0 -1.815333 -2.714740 -1.307433 37 1 0 -0.436298 -3.526751 -0.545864 38 1 0 -1.013358 1.183842 -1.365603 39 1 0 -2.758273 0.035197 -2.532151 40 1 0 -5.982867 -1.277167 0.984391 41 1 0 -5.163860 -0.271743 -3.113459 42 1 0 -3.614358 2.120774 2.212631 43 1 0 3.102976 -1.306425 3.217974 44 1 0 -2.867345 4.390603 -1.200757 45 1 0 5.153024 -1.174156 2.194779 46 1 0 3.064969 0.097353 -1.336567 47 1 0 7.281096 -0.447556 1.210417 48 1 0 5.211033 0.819485 -2.343271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599505 4.266339 6.292765 0.000000 5 N 5.073822 3.507976 6.083205 2.957139 0.000000 6 N 2.560102 5.326280 8.705931 3.094882 4.811672 7 N 5.960371 4.644533 6.400447 2.824261 1.353484 8 N 7.159498 4.716061 5.975894 4.772981 2.188155 9 N 9.347888 12.814695 15.748745 9.487337 11.060663 10 C 3.850945 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372675 2.392383 3.829941 12 C 3.663069 2.941150 6.368441 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113504 6.398383 2.824422 5.019544 15 C 1.744963 4.151472 7.839283 3.014370 4.312153 16 C 5.234449 1.352176 3.588390 3.734436 3.370180 17 C 6.251618 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247417 9.963241 4.362913 5.657021 19 C 6.542914 2.333184 2.343834 4.864741 4.395561 20 C 7.400457 4.108158 2.353839 4.134006 4.585643 21 C 5.943230 3.579009 5.813058 4.189307 1.340436 22 C 1.715500 6.006895 10.147411 5.111002 5.868546 23 C 7.498073 3.587400 1.341171 4.989564 4.889584 24 C 3.981524 7.622515 11.116117 5.149087 6.608066 25 C 7.097764 5.190473 6.301250 4.032669 2.089301 26 C 4.705409 8.724555 12.423112 6.530801 7.790353 27 C 4.969009 8.021647 11.040084 4.836455 6.611020 28 C 6.079410 9.992890 13.521966 7.446847 8.796398 29 C 6.287237 9.382887 12.256997 6.008554 7.766985 30 C 6.759308 10.289123 13.447385 7.223416 8.786694 31 C 8.190311 11.682048 14.707985 8.451909 10.025055 32 H 2.775149 2.359045 6.080665 3.304544 4.075626 33 H 3.333985 3.904391 7.419088 2.568972 2.075253 34 H 3.346753 2.317682 6.385987 3.352949 2.059645 35 H 4.388153 4.965053 6.944426 2.535067 5.202780 36 H 4.787438 3.922614 5.467323 3.117154 5.151433 37 H 3.827428 4.627286 7.092535 3.850669 5.928583 38 H 5.212748 4.584441 6.350309 0.972474 2.488641 39 H 6.458871 4.491710 4.493266 2.328814 3.846627 40 H 6.949295 2.570413 2.608444 5.836263 5.086041 41 H 8.353299 5.191075 2.597685 4.752875 5.390978 42 H 5.823618 3.155215 5.824977 4.845577 2.127998 43 H 2.452358 6.816059 11.106182 6.150550 6.684047 44 H 8.043675 6.192476 6.756519 4.633352 3.130160 45 H 4.439002 8.714942 12.667344 7.041120 8.082579 46 H 4.898493 7.388318 10.112017 3.882962 5.893228 47 H 6.779918 10.859152 14.518445 8.493560 9.732804 48 H 7.108313 9.846466 12.367458 6.149187 8.028211 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980661 2.254748 0.000000 9 N 7.612670 10.699703 12.769977 0.000000 10 C 3.203705 2.980866 4.424130 10.335189 0.000000 11 C 2.491527 4.471244 5.864768 10.046491 1.558355 12 C 3.552062 2.430273 3.603374 10.355132 1.549004 13 C 4.652376 3.361865 4.203460 11.780958 1.536038 14 C 3.034609 5.407080 6.926128 10.128281 2.553861 15 C 1.297494 4.929507 6.487949 8.869691 2.547054 16 C 5.509601 4.206073 4.390747 12.886554 2.574251 17 C 5.475985 3.643506 4.509003 12.168158 2.548477 18 C 1.379310 6.027483 7.803355 6.864806 4.411490 19 C 6.842475 5.100141 4.861016 14.184866 3.864185 20 C 6.815488 4.634037 4.966973 13.524329 3.842718 21 C 6.049930 2.199939 1.323682 12.302930 3.533979 22 C 2.314204 6.502479 7.985697 7.765995 4.791801 23 C 7.380765 5.253300 5.111310 14.450164 4.328392 24 C 2.458302 6.739520 8.670762 5.389313 5.516486 25 C 6.441075 1.321873 1.355381 11.804566 4.085041 26 C 3.736075 7.975153 9.822388 4.831795 6.819250 27 C 2.841589 6.463038 8.567670 4.832245 5.547733 28 C 4.873931 8.822174 10.749105 3.509357 7.912674 29 C 4.224173 7.477079 9.611410 3.509702 6.841996 30 C 5.069769 8.601016 10.653777 2.595168 7.923357 31 C 6.470884 9.732166 11.800568 1.160012 9.244887 32 H 3.327988 4.960922 5.978877 10.940285 2.140712 33 H 2.964881 2.720527 4.198847 9.370307 2.164795 34 H 3.992209 3.305066 3.917075 10.999692 2.197761 35 H 2.808716 5.334817 7.110643 9.347835 2.830129 36 H 4.068723 5.512467 6.830434 11.092180 2.771374 37 H 3.274928 6.411611 7.883677 10.194403 3.500355 38 H 3.769816 1.992220 4.082011 9.654149 1.934946 39 H 5.247364 3.538581 4.824861 11.464493 2.713655 40 H 7.577936 5.923272 5.389247 15.027900 4.725701 41 H 7.554954 5.217138 5.567859 13.930197 4.711450 42 H 6.376070 3.227751 2.152911 12.899055 3.925120 43 H 3.356780 7.350614 8.733149 7.730562 5.807936 44 H 7.162093 2.101104 2.150446 12.003092 4.923933 45 H 4.091014 8.431509 10.132234 5.633757 7.126288 46 H 2.472868 5.647963 7.818992 5.649816 4.745285 47 H 5.836530 9.803159 11.670673 3.492224 8.900459 48 H 4.856596 7.561755 9.750257 3.492464 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836897 4.492093 17 C 3.567529 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412573 5.890420 4.293326 2.217687 19 C 4.447603 4.387824 2.448954 4.860075 5.831907 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829900 2.528359 3.456528 6.032873 5.414471 22 C 3.915445 4.551713 6.182254 4.770528 2.436298 23 C 5.075604 5.073071 2.792453 5.193309 6.529553 24 C 4.941178 5.524737 7.021466 5.352907 3.586029 25 C 5.612397 3.475240 4.082853 6.531307 6.171835 26 C 6.160099 6.704163 8.326898 6.588551 4.722485 27 C 5.226344 5.711813 7.009545 5.442698 4.126750 28 C 7.354071 7.818019 9.424774 7.674225 5.972525 29 C 6.587744 6.982314 8.278102 6.710598 5.511433 30 C 7.538602 7.939891 9.404354 7.728041 6.302940 31 C 8.919310 9.263594 10.706123 9.042044 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624786 34 H 2.746593 1.088989 2.863066 4.224717 3.073244 35 H 2.167668 4.191981 3.541146 1.090550 2.755886 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781109 3.754937 39 H 3.755495 3.879912 2.130493 3.635172 4.939400 40 H 5.160319 5.068086 3.424301 5.640289 6.474510 41 H 5.626252 5.705572 3.422498 5.392881 7.024644 42 H 4.988230 2.864107 3.753030 6.272154 5.569775 43 H 4.950271 5.422284 7.181829 5.813753 3.495925 44 H 6.467464 4.458351 4.880811 7.254572 7.021088 45 H 6.338475 6.921606 8.607569 6.861597 4.845857 46 H 4.583636 5.064756 6.148613 4.728552 3.726978 47 H 8.289279 8.743635 10.415972 8.629977 6.865999 48 H 7.054999 7.381917 8.513977 7.065281 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796950 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135834 2.424668 0.000000 21 C 3.513245 4.145812 6.840031 4.232434 4.778904 22 C 6.655878 7.280910 1.367531 8.011357 8.551164 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900962 7.770108 1.475710 9.254448 9.142936 25 C 4.685397 4.171400 7.312137 5.296747 4.834335 26 C 9.124471 9.134627 2.509989 10.489724 10.501865 27 C 8.074410 7.529746 2.484105 9.380814 8.907825 28 C 10.313890 10.123494 3.780463 11.671818 11.503578 29 C 9.393277 8.695344 3.763727 10.681450 10.061757 30 C 10.435629 9.928707 4.269673 11.760289 11.305895 31 C 11.783406 11.148109 5.704806 13.093042 12.514824 32 H 2.751403 3.851864 4.310039 3.981759 4.822128 33 H 4.138312 4.472210 3.620803 5.461272 5.724144 34 H 2.923601 4.159665 4.700324 4.202385 5.157162 35 H 4.563391 3.834234 4.110420 5.585223 4.990112 36 H 3.374214 3.007345 5.356601 4.161295 3.855840 37 H 4.556244 4.632462 4.321515 5.524833 5.586084 38 H 3.997422 2.871700 4.913514 5.045309 4.186118 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414583 4.632657 7.091787 4.060848 5.146093 43 H 7.573211 8.317968 2.212404 8.918439 9.575400 44 H 5.569857 4.710404 8.037836 6.064804 5.264539 45 H 9.262242 9.535614 2.740300 10.628129 10.875715 46 H 7.297629 6.559065 2.673466 8.561855 7.928774 47 H 11.253150 11.158441 4.654718 12.618740 12.536245 48 H 9.718697 8.766124 4.630887 10.953011 10.100208 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793294 8.844617 0.000000 24 C 7.844301 2.537824 9.783700 0.000000 25 C 2.091393 7.716384 5.337615 8.016576 0.000000 26 C 8.970025 3.031379 11.090908 1.400558 9.219906 27 C 7.913471 3.763512 9.722095 1.400302 7.723972 28 C 10.000732 4.411472 12.189551 2.421720 10.039211 29 C 9.061478 4.946473 10.952499 2.422072 8.679511 30 C 10.042854 5.207785 12.128162 2.794146 9.795107 31 C 11.274987 6.618958 13.399881 4.229301 10.875873 32 H 4.832799 4.220994 4.847031 5.694016 5.970496 33 H 3.238772 3.841951 6.110400 4.619020 3.884619 34 H 2.644440 4.520551 5.145935 5.959119 4.136296 35 H 6.343662 4.880918 5.734599 4.919095 6.513715 36 H 6.019746 5.791724 4.337016 6.413597 6.495821 37 H 6.910566 4.656838 5.955432 5.393358 7.551929 38 H 3.704343 5.656428 5.086934 5.589534 3.183999 39 H 4.594723 7.261950 3.369083 7.390201 4.181232 40 H 4.723403 8.516571 2.161418 9.974073 6.027769 41 H 5.582936 9.420941 2.144300 9.812213 5.307577 42 H 1.080323 6.936719 4.875480 8.215125 3.150750 43 H 7.627736 1.079889 9.814903 2.942622 8.521003 44 H 3.135670 8.553272 5.900990 8.606407 1.080418 45 H 9.185496 2.744348 11.344477 2.162237 9.660143 46 H 7.223669 4.025709 8.807948 2.146646 6.914970 47 H 10.900822 5.074523 13.184998 3.404342 11.001738 48 H 9.328934 5.884772 11.093811 3.405026 8.709083 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073704 7.528164 8.391180 33 H 5.758972 4.830466 6.833909 6.069208 6.967587 34 H 7.025220 6.364633 8.232660 7.674830 8.519481 35 H 6.212841 4.763096 7.164317 5.943686 7.049499 36 H 7.669937 6.423730 8.739152 7.662468 8.737029 37 H 6.492256 5.654888 7.606771 6.901501 7.786386 38 H 6.949017 5.179102 7.790960 6.255658 7.490807 39 H 8.783246 6.971799 9.664352 8.044724 9.337194 40 H 11.151324 10.208016 12.382153 11.535915 12.559333 41 H 11.193963 9.449627 12.122900 10.524922 11.819780 42 H 9.272508 8.450258 10.385366 9.655845 10.560153 43 H 2.929256 4.299326 4.257652 5.299988 5.282685 44 H 9.813520 8.163246 10.525558 8.999710 10.154583 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282058 3.310858 0.000000 34 H 9.883837 2.593221 1.778188 0.000000 35 H 8.298837 3.058448 4.284849 4.731615 0.000000 36 H 10.024760 2.492396 4.744207 4.530221 1.775857 37 H 9.105263 2.474202 4.898339 4.856636 1.774408 38 H 8.657927 4.034870 2.573320 3.479223 3.482200 39 H 10.487616 4.308076 4.508497 4.616913 3.521169 40 H 13.918804 4.511526 6.141417 4.677858 6.460467 41 H 12.965139 5.798279 6.571213 6.156885 5.546334 42 H 11.840502 4.756660 3.631751 2.540475 6.742621 43 H 6.622560 5.156266 4.672195 5.294760 5.939024 44 H 11.140205 6.907514 4.774930 5.187968 7.120483 45 H 4.583584 6.827926 6.013195 7.077863 6.644992 46 H 4.597191 5.590509 4.285669 5.829737 3.961781 47 H 2.675919 8.947393 7.748288 9.090555 8.164311 48 H 2.675822 8.060443 6.520116 8.177925 6.189072 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154556 4.693014 2.392686 0.000000 40 H 4.968644 6.177923 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732906 2.493789 4.298143 42 H 6.245762 7.043004 4.521814 5.253139 4.320233 43 H 6.830258 5.623414 6.644908 8.319743 9.356403 44 H 7.183593 8.308030 3.707796 4.555663 6.826783 45 H 7.949647 6.654799 7.500717 9.294893 11.201952 46 H 5.632589 5.100805 4.220670 5.945034 9.441371 47 H 9.706941 8.492593 8.837155 10.725148 13.291804 48 H 7.933065 7.349339 6.311231 8.010032 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040888 0.000000 43 H 10.464138 7.607824 0.000000 44 H 5.538039 4.166697 9.360878 0.000000 45 H 11.637434 9.366103 2.295021 10.335498 0.000000 46 H 8.426578 7.829716 4.766117 7.324123 4.295010 47 H 13.175878 11.238847 4.714300 11.498365 2.454711 48 H 10.460515 10.016842 6.315920 8.906088 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553033865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131889185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000572 -0.000003531 -0.000002335 2 9 0.000000405 -0.000002319 -0.000000418 3 9 -0.000000380 0.000002072 0.000000485 4 8 -0.000000243 0.000001694 0.000000600 5 7 0.000000306 -0.000000905 0.000003385 6 7 0.000000002 -0.000000353 -0.000001635 7 7 0.000000061 0.000000710 0.000004342 8 7 0.000000117 -0.000000854 0.000005659 9 7 -0.000000360 0.000001994 -0.000000684 10 6 -0.000000080 0.000000216 0.000000198 11 6 0.000000050 -0.000000379 -0.000001738 12 6 0.000000256 -0.000001325 0.000001493 13 6 -0.000000107 0.000000663 0.000000291 14 6 -0.000000274 0.000001190 -0.000003120 15 6 0.000000210 -0.000001341 -0.000001954 16 6 0.000000123 -0.000000572 0.000000008 17 6 -0.000000451 0.000002421 0.000000554 18 6 0.000000277 -0.000001548 -0.000001832 19 6 0.000000009 -0.000000158 0.000000044 20 6 -0.000000506 0.000002937 0.000000700 21 6 0.000000327 -0.000001792 0.000004213 22 6 0.000000533 -0.000003339 -0.000002233 23 6 -0.000000242 0.000001615 0.000000434 24 6 0.000000075 -0.000000818 -0.000001606 25 6 0.000000120 0.000000666 0.000005728 26 6 0.000000283 -0.000001797 -0.000002098 27 6 -0.000000160 0.000000883 -0.000000838 28 6 0.000000162 -0.000001093 -0.000001868 29 6 -0.000000248 0.000001629 -0.000000577 30 6 -0.000000102 0.000000643 -0.000001115 31 6 -0.000000347 0.000001305 -0.000000704 32 1 0.000000193 -0.000001423 -0.000002185 33 1 0.000000312 -0.000001541 0.000001648 34 1 0.000000476 -0.000002612 0.000001113 35 1 -0.000000450 0.000002206 -0.000002771 36 1 -0.000000390 0.000001780 -0.000003097 37 1 -0.000000228 0.000000714 -0.000004511 38 1 -0.000000293 0.000001833 0.000001965 39 1 -0.000000580 0.000003458 0.000000835 40 1 0.000000211 -0.000001174 -0.000000164 41 1 -0.000000746 0.000004312 0.000000996 42 1 0.000000572 -0.000002929 0.000003833 43 1 0.000000729 -0.000004447 -0.000002360 44 1 -0.000000134 0.000001676 0.000006723 45 1 0.000000509 -0.000003141 -0.000002688 46 1 -0.000000307 0.000001685 -0.000000481 47 1 0.000000271 -0.000001885 -0.000002225 48 1 -0.000000531 0.000002973 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006723 RMS 0.000001850 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 0.000000074 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 92 113 DE= 3.64D-12 DEPred=-1.49D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00305 0.00477 0.00507 0.00703 Eigenvalues --- 0.00838 0.00893 0.01250 0.01523 0.01604 Eigenvalues --- 0.01718 0.01876 0.01951 0.02078 0.02103 Eigenvalues --- 0.02150 0.02165 0.02178 0.02197 0.02203 Eigenvalues --- 0.02211 0.02222 0.02228 0.02251 0.02271 Eigenvalues --- 0.02276 0.02285 0.02320 0.02381 0.02496 Eigenvalues --- 0.02516 0.02689 0.02914 0.03684 0.03942 Eigenvalues --- 0.04995 0.05199 0.05331 0.05464 0.05611 Eigenvalues --- 0.05693 0.06092 0.06419 0.06679 0.07174 Eigenvalues --- 0.07754 0.08177 0.08565 0.09329 0.12366 Eigenvalues --- 0.14533 0.15394 0.15460 0.15920 0.15969 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16020 Eigenvalues --- 0.16049 0.16093 0.16167 0.16453 0.17142 Eigenvalues --- 0.17795 0.19985 0.21523 0.21982 0.22202 Eigenvalues --- 0.22845 0.23048 0.23241 0.23929 0.24131 Eigenvalues --- 0.24282 0.24731 0.24897 0.25021 0.25456 Eigenvalues --- 0.25543 0.25789 0.26250 0.26733 0.27669 Eigenvalues --- 0.28987 0.29156 0.29919 0.31156 0.32267 Eigenvalues --- 0.32660 0.32854 0.33829 0.34504 0.34538 Eigenvalues --- 0.34554 0.34657 0.34764 0.35019 0.35131 Eigenvalues --- 0.35485 0.35489 0.35500 0.35635 0.35660 Eigenvalues --- 0.35738 0.35795 0.36014 0.36074 0.36309 Eigenvalues --- 0.36506 0.40276 0.41690 0.42089 0.42648 Eigenvalues --- 0.42957 0.43477 0.43910 0.45892 0.46289 Eigenvalues --- 0.46523 0.46886 0.47575 0.47706 0.47954 Eigenvalues --- 0.48106 0.49002 0.49370 0.50422 0.52155 Eigenvalues --- 0.52419 0.53558 0.55334 0.56441 0.61595 Eigenvalues --- 0.64301 0.65518 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.04646299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46183800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 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D11 1.05869 -0.00000 0.00000 -0.00002 -0.00002 1.05866 D12 3.12170 -0.00000 0.00000 -0.00002 -0.00002 3.12167 D13 1.97370 -0.00000 0.00000 -0.00004 -0.00004 1.97366 D14 -2.22302 -0.00000 0.00000 -0.00004 -0.00004 -2.22306 D15 -0.16001 -0.00000 0.00000 -0.00004 -0.00004 -0.16005 D16 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00002 0.00002 -3.02908 D19 0.11910 -0.00000 0.00000 0.00002 0.00002 0.11911 D20 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00221 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 -0.00001 -0.00001 -0.92187 D31 1.25000 -0.00000 0.00000 -0.00001 -0.00001 1.24999 D32 -2.98756 -0.00000 0.00000 -0.00001 -0.00001 -2.98757 D33 -2.99270 -0.00000 0.00000 -0.00001 -0.00001 -2.99271 D34 -0.82084 -0.00000 0.00000 -0.00001 -0.00001 -0.82085 D35 1.22479 -0.00000 0.00000 -0.00001 -0.00001 1.22478 D36 1.17418 0.00000 0.00000 -0.00001 -0.00001 1.17417 D37 -2.93715 -0.00000 0.00000 -0.00001 -0.00001 -2.93716 D38 -0.89152 0.00000 0.00000 -0.00001 -0.00001 -0.89152 D39 1.22985 -0.00000 0.00000 -0.00001 -0.00001 1.22984 D40 -0.85431 -0.00000 0.00000 -0.00001 -0.00001 -0.85431 D41 -2.96154 -0.00000 0.00000 -0.00001 -0.00001 -2.96154 D42 -2.99850 -0.00000 0.00000 -0.00001 -0.00001 -2.99851 D43 1.20052 -0.00000 0.00000 -0.00001 -0.00001 1.20052 D44 -0.90670 -0.00000 0.00000 -0.00001 -0.00001 -0.90671 D45 -0.88825 -0.00000 0.00000 -0.00001 -0.00001 -0.88825 D46 -2.97241 -0.00000 0.00000 -0.00000 -0.00000 -2.97241 D47 1.20355 -0.00000 0.00000 -0.00001 -0.00001 1.20355 D48 -3.07216 -0.00000 0.00000 -0.00001 -0.00001 -3.07216 D49 0.06285 -0.00000 0.00000 -0.00001 -0.00001 0.06284 D50 1.14811 0.00000 0.00000 -0.00001 -0.00001 1.14810 D51 -2.00007 -0.00000 0.00000 -0.00001 -0.00001 -2.00008 D52 -0.97060 0.00000 0.00000 -0.00001 -0.00001 -0.97061 D53 2.16440 -0.00000 0.00000 -0.00001 -0.00001 2.16440 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 -0.00000 -0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 -0.00000 -0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 -0.00000 -0.00000 -1.07272 D58 3.10805 0.00000 0.00000 -0.00000 -0.00000 3.10805 D59 1.02045 0.00000 0.00000 -0.00000 -0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 -0.00000 -0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 -0.00000 -0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 -0.00000 -0.00000 -1.03106 D63 1.92984 0.00000 0.00000 0.00000 0.00000 1.92985 D64 -1.22261 0.00000 0.00000 0.00001 0.00001 -1.22260 D65 -2.17093 0.00000 0.00000 0.00000 0.00000 -2.17093 D66 0.95980 -0.00000 0.00000 0.00000 0.00000 0.95980 D67 -0.10489 -0.00000 0.00000 0.00000 0.00000 -0.10488 D68 3.02585 -0.00000 0.00000 0.00000 0.00000 3.02585 D69 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D70 3.13076 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D71 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D74 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D81 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00298 0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92619 0.00000 0.00000 0.00003 0.00003 -2.92615 D90 0.21702 0.00000 0.00000 0.00003 0.00003 0.21706 D91 0.23003 0.00000 0.00000 0.00003 0.00003 0.23007 D92 -2.90994 -0.00000 0.00000 0.00004 0.00004 -2.90991 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 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 0.000028 0.000004 NO Predicted change in Energy=-2.924483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763647 -1.700275 2.596339 2 9 0 -3.549663 -1.001999 1.765920 3 9 0 -6.991689 -0.957349 -1.399729 4 8 0 -0.814808 0.237170 -1.265032 5 7 0 -2.120104 2.019278 0.700913 6 7 0 1.556021 -1.052323 0.249761 7 7 0 -1.849498 2.725938 -0.421282 8 7 0 -3.659722 3.572195 0.623146 9 7 0 8.633973 0.988786 -1.670969 10 6 0 -1.514323 -0.222084 -0.134155 11 6 0 -0.878581 -1.580393 0.289283 12 6 0 -1.368061 0.817732 1.004618 13 6 0 -2.998790 -0.433059 -0.467712 14 6 0 -0.819062 -2.561687 -0.885868 15 6 0 0.489751 -1.407745 0.898015 16 6 0 -3.943013 -0.807273 0.486961 17 6 0 -3.470914 -0.246533 -1.766910 18 6 0 2.659372 -0.983858 1.074640 19 6 0 -5.286036 -0.989780 0.207522 20 6 0 -4.810007 -0.418964 -2.100417 21 6 0 -3.204871 2.529816 1.300413 22 6 0 2.418033 -1.299655 2.383139 23 6 0 -5.695232 -0.787691 -1.101141 24 6 0 3.954493 -0.573912 0.498163 25 6 0 -2.799885 3.644694 -0.422074 26 6 0 5.152641 -0.726759 1.207135 27 6 0 3.991136 -0.017051 -0.786130 28 6 0 6.358196 -0.324461 0.655362 29 6 0 5.191267 0.386750 -1.349525 30 6 0 6.380406 0.235381 -0.627555 31 6 0 7.626692 0.651753 -1.204684 32 1 0 -1.529843 -1.997151 1.062316 33 1 0 -0.314037 1.082033 1.108798 34 1 0 -1.736542 0.429522 1.952992 35 1 0 -0.160773 -2.178942 -1.666548 36 1 0 -1.815340 -2.714754 -1.307403 37 1 0 -0.436302 -3.526759 -0.545835 38 1 0 -1.013337 1.183838 -1.365585 39 1 0 -2.758261 0.035204 -2.532143 40 1 0 -5.982871 -1.277169 0.984382 41 1 0 -5.163847 -0.271728 -3.113462 42 1 0 -3.614413 2.120750 2.212574 43 1 0 3.102987 -1.306420 3.217977 44 1 0 -2.867295 4.390607 -1.200773 45 1 0 5.153038 -1.174220 2.194745 46 1 0 3.064950 0.097417 -1.336536 47 1 0 7.281105 -0.447612 1.210375 48 1 0 5.211007 0.819557 -2.343248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755897 4.676631 0.000000 4 O 4.599500 4.266339 6.292764 0.000000 5 N 5.073828 3.507989 6.083202 2.957135 0.000000 6 N 2.560103 5.326282 8.705929 3.094870 4.811669 7 N 5.960363 4.644559 6.400476 2.824264 1.353484 8 N 7.159513 4.716068 5.975851 4.772960 2.188156 9 N 9.347887 12.814695 15.748725 9.487316 11.060647 10 C 3.850947 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106393 6.372679 2.392383 3.829941 12 C 3.663074 2.941154 6.368437 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855123 14 C 3.920812 4.113489 6.398380 2.824426 5.019544 15 C 1.744963 4.151476 7.839287 3.014364 4.312154 16 C 5.234461 1.352176 3.588391 3.734435 3.370187 17 C 6.251625 3.613560 3.610532 2.746042 3.612303 18 C 2.534283 6.247424 9.963242 4.362901 5.657021 19 C 6.542929 2.333184 2.343834 4.864741 4.395565 20 C 7.400466 4.108158 2.353839 4.134005 4.585635 21 C 5.943251 3.579008 5.813009 4.189289 1.340436 22 C 1.715500 6.006909 10.147420 5.110992 5.868550 23 C 7.498086 3.587400 1.341171 4.989563 4.889582 24 C 3.981524 7.622521 11.116111 5.149072 6.608061 25 C 7.097765 5.190495 6.301256 4.032658 2.089301 26 C 4.705411 8.724568 12.423110 6.530790 7.790366 27 C 4.969006 8.021642 11.040069 4.836432 6.610990 28 C 6.079411 9.992901 13.521960 7.446834 8.796406 29 C 6.287235 9.382882 12.256979 6.008531 7.766954 30 C 6.759307 10.289125 13.447371 7.223398 8.786682 31 C 8.190311 11.682050 14.707968 8.451890 10.025041 32 H 2.775151 2.359037 6.080675 3.304545 4.075625 33 H 3.333980 3.904392 7.419085 2.568976 2.075253 34 H 3.346772 2.317683 6.385978 3.352950 2.059646 35 H 4.388152 4.965039 6.944414 2.535068 5.202778 36 H 4.787436 3.922591 5.467320 3.117164 5.151433 37 H 3.827424 4.627272 7.092539 3.850671 5.928582 38 H 5.212737 4.584447 6.350318 0.972474 2.488635 39 H 6.458874 4.491710 4.493266 2.328813 3.846614 40 H 6.949312 2.570413 2.608444 5.836263 5.086048 41 H 8.353308 5.191075 2.597684 4.752874 5.390968 42 H 5.823652 3.155194 5.824896 4.845556 2.127998 43 H 2.452359 6.816075 11.106193 6.150541 6.684052 44 H 8.043671 6.192503 6.756541 4.633344 3.130161 45 H 4.439005 8.714962 12.667347 7.041112 8.082608 46 H 4.898488 7.388305 10.111998 3.882932 5.893176 47 H 6.779920 10.859167 14.518441 8.493549 9.732822 48 H 7.108310 9.846454 12.367434 6.149160 8.028165 6 7 8 9 10 6 N 0.000000 7 N 5.130606 0.000000 8 N 6.980656 2.254749 0.000000 9 N 7.612669 10.699654 12.769961 0.000000 10 C 3.203701 2.980875 4.424115 10.335178 0.000000 11 C 2.491527 4.471249 5.864757 10.046489 1.558355 12 C 3.552066 2.430272 3.603373 10.355130 1.549004 13 C 4.652371 3.361888 4.203435 11.780944 1.536038 14 C 3.034610 5.407090 6.926108 10.128283 2.553860 15 C 1.297494 4.929499 6.487949 8.869690 2.547053 16 C 5.509600 4.206101 4.390733 12.886546 2.574251 17 C 5.475978 3.643527 4.508957 12.168135 2.548477 18 C 1.379310 6.027461 7.803360 6.864805 4.411487 19 C 6.842474 5.100172 4.860994 14.184855 3.864185 20 C 6.815482 4.634061 4.966921 13.524304 3.842718 21 C 6.049933 2.199939 1.323682 12.302931 3.533963 22 C 2.314204 6.502461 7.985713 7.765994 4.791800 23 C 7.380761 5.253329 5.111269 14.450145 4.328392 24 C 2.458302 6.739489 8.670761 5.389313 5.516481 25 C 6.441060 1.321873 1.355382 11.804521 4.085038 26 C 3.736072 7.975137 9.822413 4.831795 6.819250 27 C 2.841592 6.462980 8.567635 4.832244 5.547719 28 C 4.873929 8.822151 10.749124 3.509358 7.912672 29 C 4.224175 7.477018 9.611373 3.509701 6.841983 30 C 5.069768 8.600973 10.653767 2.595168 7.923349 31 C 6.470883 9.732119 11.800555 1.160012 9.244878 32 H 3.327989 4.960929 5.978869 10.940285 2.140713 33 H 2.964884 2.720516 4.198854 9.370309 2.164796 34 H 3.992222 3.305066 3.917078 10.999702 2.197761 35 H 2.808718 5.334822 7.110620 9.347839 2.830127 36 H 4.068724 5.512486 6.830409 11.092183 2.771376 37 H 3.274928 6.411619 7.883660 10.194408 3.500355 38 H 3.769796 1.992222 4.081991 9.654113 1.934947 39 H 5.247355 3.538592 4.824809 11.464464 2.713655 40 H 7.577936 5.923303 5.389234 15.027893 4.725701 41 H 7.554947 5.217158 5.567798 13.930166 4.711450 42 H 6.376082 3.227751 2.152911 12.899078 3.925097 43 H 3.356780 7.350593 8.733170 7.730561 5.807936 44 H 7.162071 2.101104 2.150446 12.003026 4.923933 45 H 4.091009 8.431509 10.132281 5.633759 7.126292 46 H 2.472873 5.647886 7.818929 5.649815 4.745264 47 H 5.836526 9.803145 11.670707 3.492225 8.900460 48 H 4.856599 7.561678 9.750197 3.492462 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910985 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836886 4.492096 17 C 3.567534 3.638133 1.394850 3.628841 4.912952 18 C 3.672840 4.412578 5.890418 4.293326 2.217686 19 C 4.447603 4.387823 2.448954 4.860066 5.831911 20 C 4.745070 4.797671 2.438531 4.689779 6.168931 21 C 4.829889 2.528359 3.456496 6.032853 5.414475 22 C 3.915445 4.551720 6.182258 4.770526 2.436298 23 C 5.075606 5.073067 2.792453 5.193306 6.529556 24 C 4.941178 5.524740 7.021460 5.352908 3.586028 25 C 5.612394 3.475239 4.082856 6.531303 6.171829 26 C 6.160096 6.704179 8.326896 6.588541 4.722483 27 C 5.226346 5.711798 7.009531 5.442714 4.126751 28 C 7.354068 7.818033 9.424769 7.674218 5.972524 29 C 6.587745 6.982300 8.278086 6.710612 5.511433 30 C 7.538601 7.939890 9.404343 7.728044 6.302939 31 C 8.919309 9.263592 10.706111 9.042047 7.720026 32 H 1.093349 2.820119 2.635370 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184548 2.624785 34 H 2.746595 1.088989 2.863062 4.224716 3.073256 35 H 2.167668 4.191983 3.541137 1.090550 2.755887 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092471 2.726260 38 H 3.224549 2.424402 2.713402 3.781115 3.754924 39 H 3.755502 3.879907 2.130493 3.635183 4.939399 40 H 5.160318 5.068085 3.424301 5.640278 6.474514 41 H 5.626258 5.705567 3.422498 5.392887 7.024645 42 H 4.988215 2.864108 3.752981 6.272124 5.569785 43 H 4.950272 5.422291 7.181834 5.813752 3.495925 44 H 6.467463 4.458350 4.880822 7.254572 7.021078 45 H 6.338469 6.921633 8.607572 6.861576 4.845853 46 H 4.583641 5.064725 6.148593 4.728582 3.726980 47 H 8.289275 8.743655 10.415970 8.629963 6.865997 48 H 7.055002 7.381893 8.513956 7.065303 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796945 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390730 8.135830 2.424668 0.000000 21 C 3.513221 4.145764 6.840046 4.232401 4.778850 22 C 6.655887 7.280911 1.367531 8.011368 8.551167 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900961 7.770097 1.475710 9.254448 9.142926 25 C 4.685412 4.171392 7.312123 5.296762 4.834329 26 C 9.124476 9.134619 2.509989 10.489728 10.501857 27 C 8.074400 7.529727 2.484105 9.380804 8.907806 28 C 10.313893 10.123482 3.780463 11.671819 11.503566 29 C 9.393265 8.695322 3.763726 10.681437 10.061734 30 C 10.435624 9.928689 4.269673 11.760282 11.305876 31 C 11.783399 11.148088 5.704806 13.093033 12.514802 32 H 2.751406 3.851875 4.310040 3.981765 4.822139 33 H 4.138312 4.472209 3.620806 5.461271 5.724142 34 H 2.923597 4.159659 4.700341 4.202379 5.157154 35 H 4.563378 3.834228 4.110421 5.585209 4.990104 36 H 3.374199 3.007355 5.356601 4.161282 3.855847 37 H 4.556237 4.632470 4.321513 5.524829 5.586091 38 H 3.997430 2.871707 4.913492 5.045318 4.186127 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410001 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414533 4.632592 7.091817 4.060782 5.146016 43 H 7.573223 8.317969 2.212404 8.918453 9.575404 44 H 5.569880 4.710407 8.037812 6.064831 5.264548 45 H 9.262253 9.535610 2.740300 10.628139 10.875712 46 H 7.297612 6.559042 2.673466 8.561838 7.928752 47 H 11.253156 11.158431 4.654718 12.618744 12.536234 48 H 9.718680 8.766097 4.630886 10.952993 10.100180 21 22 23 24 25 21 C 0.000000 22 C 6.888701 0.000000 23 C 4.793247 8.844624 0.000000 24 C 7.844312 2.537823 9.783694 0.000000 25 C 2.091393 7.716377 5.337621 8.016552 0.000000 26 C 8.970061 3.031382 11.090906 1.400558 9.219902 27 C 7.913451 3.763508 9.722080 1.400302 7.723916 28 C 10.000762 4.411474 12.189545 2.421720 10.039199 29 C 9.061458 4.946470 10.952481 2.422072 8.679451 30 C 10.042859 5.207784 12.128148 2.794146 9.795069 31 C 11.274990 6.618957 13.399865 4.229301 10.875830 32 H 4.832788 4.220995 4.847040 5.694017 5.970497 33 H 3.238783 3.841952 6.110398 4.619024 3.884616 34 H 2.644444 4.520573 5.145926 5.959135 4.136298 35 H 6.343642 4.880917 5.734588 4.919097 6.513706 36 H 6.019719 5.791723 4.337012 6.413598 6.495822 37 H 6.910550 4.656834 5.955435 5.393358 7.551925 38 H 3.704325 5.656410 5.086943 5.589507 3.183988 39 H 4.594674 7.261946 3.369083 7.390186 4.181213 40 H 4.723377 8.516584 2.161419 9.974075 6.027789 41 H 5.582878 9.420942 2.144300 9.812200 5.307565 42 H 1.080323 6.936762 4.875402 8.215154 3.150750 43 H 7.627767 1.079889 9.814912 2.942621 8.520997 44 H 3.135670 8.553256 5.901010 8.606371 1.080418 45 H 9.185552 2.744354 11.344480 2.162237 9.660158 46 H 7.223622 4.025704 8.807928 2.146646 6.914890 47 H 10.900866 5.074527 13.184995 3.404342 11.001738 48 H 9.328894 5.884768 11.093787 3.405026 8.709002 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149697 8.073703 7.528166 8.391181 33 H 5.758990 4.830451 6.833925 6.069196 6.967590 34 H 7.025250 6.364630 8.232686 7.674827 8.519493 35 H 6.212831 4.763115 7.164310 5.943704 7.049503 36 H 7.669927 6.423745 8.739144 7.662482 8.737032 37 H 6.492240 5.654909 7.606759 6.901521 7.786390 38 H 6.948997 5.179060 7.790937 6.255615 7.490774 39 H 8.783232 6.971776 9.664333 8.044697 9.337170 40 H 11.151332 10.208008 12.382158 11.535904 12.559329 41 H 11.193951 9.449606 12.122883 10.524896 11.819757 42 H 9.272565 8.450254 10.385418 9.655843 10.560178 43 H 2.929262 4.299320 4.257655 5.299982 5.282683 44 H 9.813502 8.163176 10.525530 8.999633 10.154528 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282060 3.310850 0.000000 34 H 9.883848 2.593217 1.778188 0.000000 35 H 8.298841 3.058448 4.284857 4.731617 0.000000 36 H 10.024764 2.492395 4.744210 4.530216 1.775857 37 H 9.105268 2.474203 4.898339 4.856637 1.774408 38 H 8.657893 4.034870 2.573316 3.479219 3.482202 39 H 10.487589 4.308087 4.508496 4.616907 3.521170 40 H 13.918798 4.511530 6.141416 4.677853 6.460452 41 H 12.965112 5.798292 6.571210 6.156876 5.546329 42 H 11.840526 4.756641 3.631768 2.540479 6.742594 43 H 6.622558 5.156268 4.672194 5.294782 5.939024 44 H 11.140144 6.907518 4.774924 5.187969 7.120476 45 H 4.583585 6.827922 6.013225 7.077906 6.644971 46 H 4.597191 5.590513 4.285636 5.829717 3.961819 47 H 2.675919 8.947391 7.748311 9.090589 8.164297 48 H 2.675821 8.060445 6.520094 8.177912 6.189099 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980654 4.816085 0.000000 39 H 3.154577 4.693026 2.392692 0.000000 40 H 4.968626 6.177916 6.022886 4.948371 0.000000 41 H 4.521363 6.287894 4.732914 2.493789 4.298143 42 H 6.245718 7.042980 4.521794 5.253078 4.320173 43 H 6.830256 5.623410 6.644889 8.319739 9.356420 44 H 7.183601 8.308029 3.707788 4.555652 6.826814 45 H 7.949628 6.654768 7.500705 9.294882 11.201966 46 H 5.632617 5.100845 4.220614 5.945009 9.441356 47 H 9.706928 8.492572 8.837136 10.725131 13.291813 48 H 7.933087 7.349370 6.311180 8.010001 11.864749 41 42 43 44 45 41 H 0.000000 42 H 6.040807 0.000000 43 H 10.464140 7.607877 0.000000 44 H 5.538041 4.166698 9.360861 0.000000 45 H 11.637425 9.366181 2.295037 10.335501 0.000000 46 H 8.426555 7.829684 4.766108 7.324031 4.295010 47 H 13.175862 11.238915 4.714307 11.498349 2.454712 48 H 10.460484 10.016819 6.315912 8.905987 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8562183745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8141038361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000563 -0.000003653 -0.000002429 2 9 0.000000385 -0.000002290 -0.000000408 3 9 -0.000000262 0.000002048 0.000000538 4 8 -0.000000238 0.000001698 0.000000696 5 7 0.000000229 -0.000000923 0.000003196 6 7 0.000000069 -0.000000382 -0.000001605 7 7 0.000000062 0.000000509 0.000004070 8 7 0.000000472 -0.000000740 0.000005977 9 7 -0.000000382 0.000001969 -0.000000539 10 6 0.000000011 0.000000139 0.000000151 11 6 0.000000036 -0.000000354 -0.000001852 12 6 0.000000300 -0.000001271 0.000001647 13 6 -0.000000126 0.000000718 0.000000054 14 6 -0.000000274 0.000001102 -0.000003215 15 6 0.000000181 -0.000001190 -0.000001744 16 6 -0.000000046 -0.000000674 0.000000138 17 6 -0.000000377 0.000002478 0.000000697 18 6 0.000000116 -0.000001645 -0.000001931 19 6 0.000000190 -0.000000134 0.000000146 20 6 -0.000000576 0.000002911 0.000000744 21 6 0.000000308 -0.000001595 0.000004321 22 6 0.000000585 -0.000003231 -0.000002138 23 6 -0.000000370 0.000001653 0.000000222 24 6 0.000000177 -0.000000833 -0.000001538 25 6 -0.000000160 0.000000498 0.000005746 26 6 0.000000351 -0.000001785 -0.000002094 27 6 -0.000000183 0.000000967 -0.000001017 28 6 0.000000043 -0.000001140 -0.000001700 29 6 -0.000000318 0.000001588 -0.000000550 30 6 -0.000000093 0.000000681 -0.000001140 31 6 -0.000000270 0.000001321 -0.000000908 32 1 0.000000199 -0.000001367 -0.000002218 33 1 0.000000277 -0.000001493 0.000001655 34 1 0.000000477 -0.000002618 0.000001120 35 1 -0.000000451 0.000002225 -0.000002751 36 1 -0.000000381 0.000001785 -0.000003091 37 1 -0.000000238 0.000000722 -0.000004519 38 1 -0.000000289 0.000001854 0.000001935 39 1 -0.000000608 0.000003421 0.000000805 40 1 0.000000178 -0.000001192 -0.000000188 41 1 -0.000000746 0.000004293 0.000000974 42 1 0.000000594 -0.000002866 0.000003823 43 1 0.000000743 -0.000004464 -0.000002369 44 1 -0.000000141 0.000001641 0.000006685 45 1 0.000000495 -0.000003110 -0.000002675 46 1 -0.000000291 0.000001639 -0.000000473 47 1 0.000000305 -0.000001862 -0.000002202 48 1 -0.000000528 0.000002951 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 92 114 DE= 2.23D-11 DEPred=-2.92D-11 R=-7.62D-01 Trust test=-7.62D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00311 0.00434 0.00519 0.00692 Eigenvalues --- 0.00837 0.00917 0.01284 0.01521 0.01609 Eigenvalues --- 0.01719 0.01875 0.01954 0.02083 0.02104 Eigenvalues --- 0.02149 0.02165 0.02177 0.02199 0.02203 Eigenvalues --- 0.02211 0.02222 0.02228 0.02251 0.02271 Eigenvalues --- 0.02276 0.02285 0.02318 0.02381 0.02500 Eigenvalues --- 0.02519 0.02691 0.02918 0.03694 0.03948 Eigenvalues --- 0.05000 0.05202 0.05315 0.05469 0.05611 Eigenvalues --- 0.05692 0.06102 0.06397 0.06656 0.07184 Eigenvalues --- 0.07754 0.08164 0.08536 0.09331 0.12343 Eigenvalues --- 0.14585 0.15343 0.15488 0.15919 0.15968 Eigenvalues --- 0.15996 0.16001 0.16001 0.16007 0.16020 Eigenvalues --- 0.16047 0.16094 0.16164 0.16469 0.17153 Eigenvalues --- 0.17788 0.19942 0.21550 0.21981 0.22229 Eigenvalues --- 0.22838 0.23067 0.23239 0.23927 0.24135 Eigenvalues --- 0.24290 0.24734 0.24900 0.25021 0.25382 Eigenvalues --- 0.25545 0.25817 0.26214 0.26711 0.27722 Eigenvalues --- 0.28977 0.29182 0.29930 0.31140 0.32243 Eigenvalues --- 0.32649 0.32899 0.33867 0.34512 0.34539 Eigenvalues --- 0.34589 0.34660 0.34769 0.35027 0.35129 Eigenvalues --- 0.35487 0.35489 0.35500 0.35635 0.35666 Eigenvalues --- 0.35749 0.35796 0.36012 0.36074 0.36302 Eigenvalues --- 0.36510 0.40289 0.41716 0.42071 0.42651 Eigenvalues --- 0.42977 0.43499 0.44091 0.45938 0.46318 Eigenvalues --- 0.46517 0.46883 0.47567 0.47716 0.47970 Eigenvalues --- 0.48086 0.49035 0.49422 0.50409 0.52117 Eigenvalues --- 0.52422 0.53530 0.55333 0.56442 0.61609 Eigenvalues --- 0.64332 0.65518 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.54634353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31798888D-03 Quartic linear search produced a step of -0.73206. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 -0.00000 0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 -0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 -0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -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 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.398572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700276 2.596330 2 9 0 -3.549665 -1.002001 1.765914 3 9 0 -6.991688 -0.957352 -1.399738 4 8 0 -0.814809 0.237186 -1.265031 5 7 0 -2.120114 2.019275 0.700929 6 7 0 1.556024 -1.052319 0.249756 7 7 0 -1.849527 2.725938 -0.421268 8 7 0 -3.659727 3.572200 0.623197 9 7 0 8.633984 0.988759 -1.670973 10 6 0 -1.514324 -0.222077 -0.134158 11 6 0 -0.878578 -1.580388 0.289270 12 6 0 -1.368065 0.817730 1.004623 13 6 0 -2.998790 -0.433054 -0.467717 14 6 0 -0.819055 -2.561672 -0.885889 15 6 0 0.489751 -1.407741 0.898006 16 6 0 -3.943014 -0.807272 0.486955 17 6 0 -3.470913 -0.246527 -1.766914 18 6 0 2.659373 -0.983856 1.074637 19 6 0 -5.286036 -0.989783 0.207514 20 6 0 -4.810006 -0.418961 -2.100423 21 6 0 -3.204867 2.529817 1.300452 22 6 0 2.418030 -1.299655 2.383135 23 6 0 -5.695231 -0.787691 -1.101149 24 6 0 3.954496 -0.573914 0.498162 25 6 0 -2.799910 3.644697 -0.422039 26 6 0 5.152635 -0.726697 1.207163 27 6 0 3.991152 -0.017121 -0.786161 28 6 0 6.358192 -0.324406 0.655389 29 6 0 5.191284 0.386672 -1.349557 30 6 0 6.380413 0.235366 -0.627559 31 6 0 7.626701 0.651731 -1.204688 32 1 0 -1.529842 -1.997155 1.062298 33 1 0 -0.314042 1.082036 1.108803 34 1 0 -1.736542 0.429512 1.952994 35 1 0 -0.160762 -2.178921 -1.666563 36 1 0 -1.815330 -2.714734 -1.307431 37 1 0 -0.436297 -3.526747 -0.545862 38 1 0 -1.013351 1.183852 -1.365583 39 1 0 -2.758261 0.035212 -2.532146 40 1 0 -5.982871 -1.277174 0.984372 41 1 0 -5.163845 -0.271724 -3.113468 42 1 0 -3.614394 2.120749 2.212620 43 1 0 3.102981 -1.306426 3.217975 44 1 0 -2.867331 4.390613 -1.200734 45 1 0 5.153025 -1.174100 2.194799 46 1 0 3.064973 0.097298 -1.336590 47 1 0 7.281093 -0.447508 1.210426 48 1 0 5.211033 0.819424 -2.343304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599498 4.266339 6.292765 0.000000 5 N 5.073821 3.507979 6.083201 2.957137 0.000000 6 N 2.560102 5.326286 8.705930 3.094875 4.811677 7 N 5.960363 4.644542 6.400456 2.824263 1.353484 8 N 7.159501 4.716061 5.975874 4.772974 2.188156 9 N 9.347889 12.814703 15.748731 9.487325 11.060674 10 C 3.850944 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106398 6.372678 2.392382 3.829941 12 C 3.663068 2.941151 6.368438 2.407167 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855122 14 C 3.920815 4.113498 6.398381 2.824425 5.019544 15 C 1.744963 4.151478 7.839286 3.014365 4.312154 16 C 5.234458 1.352176 3.588391 3.734436 3.370180 17 C 6.251621 3.613560 3.610532 2.746044 3.612308 18 C 2.534284 6.247427 9.963243 4.362904 5.657026 19 C 6.542925 2.333184 2.343834 4.864742 4.395560 20 C 7.400462 4.108158 2.353839 4.134006 4.585639 21 C 5.943236 3.579006 5.813036 4.189300 1.340436 22 C 1.715500 6.006908 10.147418 5.110993 5.868549 23 C 7.498082 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622525 11.116114 5.149078 6.608073 25 C 7.097761 5.190480 6.301250 4.032666 2.089301 26 C 4.705410 8.724564 12.423112 6.530789 7.790347 27 C 4.969010 8.021657 11.040076 4.836450 6.611045 28 C 6.079411 9.992899 13.521962 7.446835 8.796396 29 C 6.287239 9.382897 12.256986 6.008548 7.767009 30 C 6.759309 10.289132 13.447376 7.223407 8.786705 31 C 8.190313 11.682057 14.707974 8.451899 10.025067 32 H 2.775152 2.359044 6.080673 3.304545 4.075625 33 H 3.333976 3.904390 7.419086 2.568974 2.075253 34 H 3.346761 2.317680 6.385981 3.352949 2.059646 35 H 4.388153 4.965048 6.944421 2.535070 5.202781 36 H 4.787440 3.922603 5.467320 3.117158 5.151431 37 H 3.827431 4.627279 7.092535 3.850671 5.928582 38 H 5.212740 4.584443 6.350309 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328815 3.846623 40 H 6.949309 2.570413 2.608444 5.836263 5.086041 41 H 8.353304 5.191075 2.597685 4.752875 5.390974 42 H 5.823631 3.155203 5.824942 4.845569 2.127998 43 H 2.452358 6.816073 11.106190 6.150542 6.684050 44 H 8.043669 6.192485 6.756526 4.633350 3.130160 45 H 4.439003 8.714950 12.667348 7.041107 8.082564 46 H 4.898494 7.388330 10.112007 3.882962 5.893268 47 H 6.779919 10.859159 14.518443 8.493547 9.732795 48 H 7.108315 9.846476 12.367443 6.149183 8.028245 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980665 2.254748 0.000000 9 N 7.612668 10.699699 12.769992 0.000000 10 C 3.203705 2.980870 4.424124 10.335186 0.000000 11 C 2.491527 4.471247 5.864763 10.046487 1.558355 12 C 3.552070 2.430273 3.603374 10.355146 1.549004 13 C 4.652374 3.361874 4.203450 11.780952 1.536038 14 C 3.034606 5.407084 6.926120 10.128270 2.553860 15 C 1.297494 4.929504 6.487950 8.869690 2.547053 16 C 5.509603 4.206083 4.390739 12.886553 2.574251 17 C 5.475980 3.643516 4.508987 12.168142 2.548477 18 C 1.379310 6.027477 7.803362 6.864806 4.411489 19 C 6.842476 5.100151 4.861004 14.184862 3.864185 20 C 6.815484 4.634046 4.966952 13.524311 3.842719 21 C 6.049937 2.199939 1.323682 12.302952 3.533973 22 C 2.314203 6.502470 7.985704 7.765998 4.791800 23 C 7.380763 5.253310 5.111292 14.450151 4.328392 24 C 2.458302 6.739515 8.670772 5.389313 5.516485 25 C 6.441074 1.321873 1.355381 11.804566 4.085040 26 C 3.736077 7.975133 9.822385 4.831795 6.819247 27 C 2.841585 6.463052 8.567698 4.832244 5.547736 28 C 4.873932 8.822156 10.749105 3.509358 7.912671 29 C 4.224170 7.477092 9.611438 3.509701 6.841999 30 C 5.069768 8.601013 10.653791 2.595168 7.923356 31 C 6.470882 9.732162 11.800583 1.160012 9.244886 32 H 3.327988 4.960925 5.978874 10.940284 2.140712 33 H 2.964890 2.720524 4.198850 9.370327 2.164796 34 H 3.992221 3.305066 3.917076 10.999714 2.197761 35 H 2.808712 5.334822 7.110636 9.347821 2.830129 36 H 4.068720 5.512473 6.830422 11.092168 2.771374 37 H 3.274926 6.411615 7.883669 10.194393 3.500355 38 H 3.769810 1.992222 4.082004 9.654139 1.934946 39 H 5.247357 3.538588 4.824843 11.464471 2.713655 40 H 7.577939 5.923282 5.389237 15.027900 4.725702 41 H 7.554948 5.217147 5.567836 13.930172 4.711450 42 H 6.376081 3.227751 2.152911 12.899087 3.925111 43 H 3.356780 7.350604 8.733159 7.730568 5.807935 44 H 7.162087 2.101104 2.150446 12.003083 4.923934 45 H 4.091019 8.431478 10.132219 5.633758 7.126284 46 H 2.472860 5.647997 7.819034 5.649814 4.745292 47 H 5.836532 9.803133 11.670665 3.492226 8.900454 48 H 4.856591 7.561781 9.750297 3.492462 7.155102 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836892 4.492097 17 C 3.567531 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412581 5.890420 4.293324 2.217687 19 C 4.447604 4.387822 2.448954 4.860071 5.831911 20 C 4.745068 4.797674 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456515 6.032864 5.414474 22 C 3.915445 4.551717 6.182257 4.770527 2.436298 23 C 5.075606 5.073068 2.792453 5.193307 6.529555 24 C 4.941178 5.524747 7.021464 5.352903 3.586029 25 C 5.612396 3.475239 4.082854 6.531307 6.171833 26 C 6.160102 6.704163 8.326895 6.588557 4.722487 27 C 5.226339 5.711837 7.009543 5.442680 4.126748 28 C 7.354072 7.818023 9.424770 7.674228 5.972527 29 C 6.587739 6.982337 8.278098 6.710581 5.511431 30 C 7.538600 7.939904 9.404350 7.728033 6.302940 31 C 8.919307 9.263607 10.706118 9.042035 7.720026 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624787 34 H 2.746594 1.088989 2.863063 4.224716 3.073253 35 H 2.167668 4.191984 3.541142 1.090550 2.755885 36 H 2.171105 4.245461 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754931 39 H 3.755497 3.879912 2.130493 3.635174 4.939397 40 H 5.160321 5.068084 3.424301 5.640284 6.474515 41 H 5.626254 5.705570 3.422498 5.392882 7.024644 42 H 4.988224 2.864107 3.753010 6.272141 5.569781 43 H 4.950271 5.422289 7.181832 5.813752 3.495924 44 H 6.467465 4.458351 4.880816 7.254573 7.021085 45 H 6.338481 6.921597 8.607568 6.861613 4.845862 46 H 4.583628 5.064792 6.148613 4.728522 3.726973 47 H 8.289282 8.743633 10.415968 8.629984 6.866002 48 H 7.054992 7.381947 8.513973 7.065255 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796946 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513233 4.145794 6.840044 4.232418 4.778882 22 C 6.655886 7.280909 1.367531 8.011366 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770100 1.475710 9.254451 9.142930 25 C 4.685402 4.171398 7.312135 5.296750 4.834333 26 C 9.124474 9.134620 2.509990 10.489727 10.501860 27 C 8.074413 7.529736 2.484105 9.380814 8.907814 28 C 10.313892 10.123484 3.780464 11.671819 11.503569 29 C 9.393278 8.695331 3.763727 10.681448 10.061742 30 C 10.435630 9.928695 4.269674 11.760288 11.305882 31 C 11.783406 11.148095 5.704807 13.093039 12.514808 32 H 2.751407 3.851870 4.310040 3.981765 4.822135 33 H 4.138311 4.472211 3.620811 5.461271 5.724144 34 H 2.923598 4.159662 4.700339 4.202381 5.157158 35 H 4.563386 3.834230 4.110416 5.585217 4.990107 36 H 3.374206 3.007345 5.356599 4.161288 3.855839 37 H 4.556239 4.632462 4.321514 5.524829 5.586084 38 H 3.997423 2.871701 4.913505 5.045310 4.186119 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414560 4.632632 7.091807 4.060818 5.146062 43 H 7.573221 8.317968 2.212405 8.918450 9.575402 44 H 5.569865 4.710408 8.037829 6.064813 5.264544 45 H 9.262246 9.535610 2.740301 10.628135 10.875714 46 H 7.297632 6.559055 2.673466 8.561854 7.928762 47 H 11.253152 11.158432 4.654719 12.618741 12.536237 48 H 9.718698 8.766110 4.630886 10.953007 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793273 8.844623 0.000000 24 C 7.844316 2.537825 9.783697 0.000000 25 C 2.091393 7.716380 5.337616 8.016574 0.000000 26 C 8.970029 3.031379 11.090907 1.400558 9.219889 27 C 7.913503 3.763514 9.722088 1.400302 7.723990 28 C 10.000740 4.411473 12.189547 2.421720 10.039197 29 C 9.061510 4.946476 10.952490 2.422072 8.679528 30 C 10.042874 5.207787 12.128154 2.794146 9.795107 31 C 11.275008 6.618960 13.399871 4.229302 10.875873 32 H 4.832794 4.220996 4.847038 5.694017 5.970497 33 H 3.238776 3.841951 6.110398 4.619033 3.884618 34 H 2.644441 4.520565 5.145930 5.959137 4.136297 35 H 6.343656 4.880915 5.734593 4.919088 6.513714 36 H 6.019733 5.791724 4.337012 6.413593 6.495821 37 H 6.910559 4.656838 5.955431 5.393354 7.551928 38 H 3.704336 5.656419 5.086935 5.589525 3.183996 39 H 4.594706 7.261945 3.369083 7.390190 4.181228 40 H 4.723388 8.516583 2.161418 9.974079 6.027774 41 H 5.582913 9.420941 2.144300 9.812203 5.307574 42 H 1.080323 6.936741 4.875446 8.215149 3.150750 43 H 7.627752 1.079889 9.814910 2.942624 8.521000 44 H 3.135670 8.553263 5.900997 8.606399 1.080418 45 H 9.185489 2.744345 11.344480 2.162237 9.660115 46 H 7.223713 4.025713 8.807940 2.146646 6.915005 47 H 10.900822 5.074523 13.184995 3.404342 11.001714 48 H 9.328975 5.884776 11.093799 3.405026 8.709113 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073707 7.528161 8.391180 33 H 5.758971 4.830499 6.833913 6.069240 6.967606 34 H 7.025229 6.364662 8.232672 7.674859 8.519502 35 H 6.212845 4.763073 7.164317 5.943665 7.049488 36 H 7.669942 6.423711 8.739153 7.662450 8.737021 37 H 6.492267 5.654866 7.606778 6.901480 7.786379 38 H 6.949000 5.179104 7.790945 6.255657 7.490798 39 H 8.783235 6.971784 9.664337 8.044706 9.337177 40 H 11.151330 10.208019 12.382158 11.535916 12.559335 41 H 11.193954 9.449611 12.122887 10.524902 11.819763 42 H 9.272523 8.450296 10.385385 9.655884 10.560183 43 H 2.929255 4.299332 4.257653 5.299994 5.282690 44 H 9.813495 8.163258 10.525535 8.999721 10.154575 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282077 3.310853 0.000000 34 H 9.883859 2.593217 1.778188 0.000000 35 H 8.298825 3.058448 4.284856 4.731617 0.000000 36 H 10.024750 2.492396 4.744209 4.530216 1.775857 37 H 9.105255 2.474201 4.898341 4.856635 1.774408 38 H 8.657918 4.034870 2.573322 3.479222 3.482203 39 H 10.487596 4.308081 4.508499 4.616911 3.521168 40 H 13.918805 4.511532 6.141416 4.677854 6.460461 41 H 12.965118 5.798286 6.571213 6.156881 5.546330 42 H 11.840533 4.756652 3.631757 2.540476 6.742611 43 H 6.622565 5.156267 4.672194 5.294775 5.939021 44 H 11.140196 6.907516 4.774928 5.187968 7.120484 45 H 4.583584 6.827933 6.013181 7.077865 6.645006 46 H 4.597191 5.590502 4.285720 5.829775 3.961744 47 H 2.675920 8.947397 7.748284 9.090562 8.164316 48 H 2.675821 8.060437 6.520158 8.177959 6.189041 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154561 4.693016 2.392687 0.000000 40 H 4.968635 6.177919 6.022879 4.948371 0.000000 41 H 4.521352 6.287884 4.732907 2.493789 4.298143 42 H 6.245741 7.042992 4.521806 5.253117 4.320204 43 H 6.830257 5.623414 6.644898 8.319738 9.356418 44 H 7.183596 8.308031 3.707794 4.555663 6.826792 45 H 7.949662 6.654824 7.500696 9.294884 11.201961 46 H 5.632560 5.100768 4.220683 5.945019 9.441372 47 H 9.706948 8.492607 8.837136 10.725134 13.291810 48 H 7.933038 7.349308 6.311237 8.010012 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040856 0.000000 43 H 10.464139 7.607851 0.000000 44 H 5.538042 4.166698 9.360869 0.000000 45 H 11.637430 9.366108 2.295012 10.335462 0.000000 46 H 8.426560 7.829763 4.766125 7.324155 4.295011 47 H 13.175866 11.238860 4.714299 11.498332 2.454710 48 H 10.460490 10.016888 6.315927 8.906112 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553889815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132744932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3068 360. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000593 -0.000003562 -0.000002366 2 9 0.000000389 -0.000002296 -0.000000379 3 9 -0.000000361 0.000002044 0.000000496 4 8 -0.000000376 0.000001755 0.000000644 5 7 0.000000296 -0.000000764 0.000003331 6 7 0.000000067 -0.000000498 -0.000001684 7 7 0.000000007 0.000000521 0.000004317 8 7 0.000000214 -0.000000692 0.000005863 9 7 -0.000000343 0.000001962 -0.000000572 10 6 -0.000000057 0.000000169 0.000000204 11 6 0.000000014 -0.000000347 -0.000001832 12 6 0.000000203 -0.000001333 0.000001528 13 6 -0.000000143 0.000000644 0.000000246 14 6 -0.000000292 0.000001148 -0.000003126 15 6 0.000000152 -0.000001254 -0.000001846 16 6 0.000000144 -0.000000588 -0.000000085 17 6 -0.000000373 0.000002483 0.000000697 18 6 0.000000282 -0.000001559 -0.000001773 19 6 0.000000050 -0.000000154 0.000000065 20 6 -0.000000506 0.000002933 0.000000685 21 6 0.000000426 -0.000001820 0.000004226 22 6 0.000000520 -0.000003255 -0.000002232 23 6 -0.000000293 0.000001607 0.000000420 24 6 0.000000103 -0.000000820 -0.000001600 25 6 0.000000047 0.000000528 0.000005616 26 6 0.000000256 -0.000001859 -0.000002131 27 6 -0.000000182 0.000000969 -0.000000828 28 6 0.000000146 -0.000001097 -0.000001866 29 6 -0.000000313 0.000001638 -0.000000586 30 6 -0.000000084 0.000000625 -0.000001045 31 6 -0.000000304 0.000001346 -0.000000874 32 1 0.000000220 -0.000001388 -0.000002192 33 1 0.000000287 -0.000001526 0.000001593 34 1 0.000000526 -0.000002574 0.000001129 35 1 -0.000000459 0.000002216 -0.000002773 36 1 -0.000000380 0.000001762 -0.000003097 37 1 -0.000000211 0.000000705 -0.000004526 38 1 -0.000000219 0.000001815 0.000001971 39 1 -0.000000610 0.000003441 0.000000812 40 1 0.000000205 -0.000001184 -0.000000171 41 1 -0.000000742 0.000004296 0.000000976 42 1 0.000000591 -0.000002884 0.000003841 43 1 0.000000731 -0.000004444 -0.000002379 44 1 -0.000000177 0.000001669 0.000006697 45 1 0.000000502 -0.000003157 -0.000002687 46 1 -0.000000307 0.000001691 -0.000000473 47 1 0.000000289 -0.000001896 -0.000002222 48 1 -0.000000529 0.000002985 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000043 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 92 115 DE= -7.50D-11 DEPred=-2.40D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00310 0.00462 0.00525 0.00697 Eigenvalues --- 0.00836 0.00914 0.01288 0.01525 0.01612 Eigenvalues --- 0.01720 0.01875 0.01953 0.02082 0.02104 Eigenvalues --- 0.02150 0.02165 0.02178 0.02199 0.02203 Eigenvalues --- 0.02211 0.02222 0.02228 0.02251 0.02271 Eigenvalues --- 0.02276 0.02285 0.02315 0.02380 0.02499 Eigenvalues --- 0.02520 0.02691 0.02913 0.03682 0.03949 Eigenvalues --- 0.05001 0.05237 0.05315 0.05476 0.05611 Eigenvalues --- 0.05693 0.06097 0.06429 0.06653 0.07189 Eigenvalues --- 0.07758 0.08163 0.08587 0.09334 0.12344 Eigenvalues --- 0.14581 0.15349 0.15478 0.15921 0.15968 Eigenvalues --- 0.15997 0.16001 0.16001 0.16007 0.16020 Eigenvalues --- 0.16046 0.16094 0.16165 0.16466 0.17158 Eigenvalues --- 0.17772 0.19959 0.21509 0.21983 0.22218 Eigenvalues --- 0.22840 0.23066 0.23234 0.23945 0.24125 Eigenvalues --- 0.24273 0.24732 0.24899 0.25021 0.25400 Eigenvalues --- 0.25540 0.25812 0.26215 0.26714 0.27758 Eigenvalues --- 0.28993 0.29183 0.29935 0.31170 0.32257 Eigenvalues --- 0.32651 0.32916 0.33862 0.34511 0.34539 Eigenvalues --- 0.34598 0.34665 0.34792 0.35058 0.35151 Eigenvalues --- 0.35489 0.35491 0.35505 0.35635 0.35668 Eigenvalues --- 0.35750 0.35796 0.36012 0.36075 0.36311 Eigenvalues --- 0.36506 0.40345 0.41799 0.42081 0.42658 Eigenvalues --- 0.43041 0.43509 0.44098 0.45899 0.46270 Eigenvalues --- 0.46525 0.46885 0.47566 0.47713 0.47967 Eigenvalues --- 0.48097 0.49033 0.49406 0.50425 0.52139 Eigenvalues --- 0.52436 0.53526 0.55319 0.56441 0.61610 Eigenvalues --- 0.64397 0.65608 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.39659420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41801 0.58199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.505077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700280 2.596331 2 9 0 -3.549659 -1.001993 1.765920 3 9 0 -6.991692 -0.957353 -1.399722 4 8 0 -0.814811 0.237176 -1.265039 5 7 0 -2.120107 2.019277 0.700914 6 7 0 1.556023 -1.052320 0.249757 7 7 0 -1.849522 2.725932 -0.421289 8 7 0 -3.659719 3.572202 0.623176 9 7 0 8.633982 0.988776 -1.670959 10 6 0 -1.514323 -0.222080 -0.134162 11 6 0 -0.878580 -1.580390 0.289271 12 6 0 -1.368058 0.817733 1.004613 13 6 0 -2.998791 -0.433057 -0.467715 14 6 0 -0.819058 -2.561680 -0.885883 15 6 0 0.489751 -1.407743 0.898007 16 6 0 -3.943012 -0.807269 0.486961 17 6 0 -3.470918 -0.246534 -1.766912 18 6 0 2.659372 -0.983858 1.074638 19 6 0 -5.286035 -0.989779 0.207525 20 6 0 -4.810012 -0.418967 -2.100416 21 6 0 -3.204858 2.529823 1.300436 22 6 0 2.418030 -1.299658 2.383136 23 6 0 -5.695234 -0.787693 -1.101138 24 6 0 3.954495 -0.573913 0.498164 25 6 0 -2.799905 3.644692 -0.422063 26 6 0 5.152638 -0.726737 1.207148 27 6 0 3.991145 -0.017076 -0.786140 28 6 0 6.358195 -0.324442 0.655378 29 6 0 5.191277 0.386722 -1.349533 30 6 0 6.380411 0.235375 -0.627551 31 6 0 7.626699 0.651745 -1.204677 32 1 0 -1.529843 -1.997152 1.062302 33 1 0 -0.314035 1.082037 1.108788 34 1 0 -1.736533 0.429521 1.952988 35 1 0 -0.160766 -2.178932 -1.666559 36 1 0 -1.815335 -2.714744 -1.307422 37 1 0 -0.436300 -3.526753 -0.545852 38 1 0 -1.013349 1.183842 -1.365594 39 1 0 -2.758267 0.035202 -2.532147 40 1 0 -5.982868 -1.277167 0.984386 41 1 0 -5.163854 -0.271734 -3.113461 42 1 0 -3.614383 2.120762 2.212607 43 1 0 3.102981 -1.306426 3.217975 44 1 0 -2.867329 4.390601 -1.200764 45 1 0 5.153031 -1.174177 2.194767 46 1 0 3.064962 0.097374 -1.336556 47 1 0 7.281100 -0.447575 1.210401 48 1 0 5.211022 0.819509 -2.343264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073827 3.507980 6.083201 2.957136 0.000000 6 N 2.560102 5.326281 8.705930 3.094876 4.811671 7 N 5.960370 4.644542 6.400456 2.824261 1.353484 8 N 7.159507 4.716062 5.975871 4.772971 2.188155 9 N 9.347888 12.814695 15.748736 9.487327 11.060658 10 C 3.850947 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392383 3.829940 12 C 3.663074 2.941151 6.368438 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855122 14 C 3.920812 4.113497 6.398382 2.824424 5.019544 15 C 1.744963 4.151474 7.839285 3.014368 4.312154 16 C 5.234455 1.352176 3.588390 3.734436 3.370181 17 C 6.251622 3.613560 3.610532 2.746044 3.612306 18 C 2.534283 6.247420 9.963242 4.362907 5.657023 19 C 6.542921 2.333184 2.343834 4.864742 4.395560 20 C 7.400462 4.108158 2.353839 4.134007 4.585638 21 C 5.943242 3.579007 5.813034 4.189299 1.340436 22 C 1.715500 6.006901 10.147415 5.110998 5.868550 23 C 7.498079 3.587400 1.341171 4.989564 4.889581 24 C 3.981524 7.622518 11.116114 5.149080 6.608065 25 C 7.097767 5.190480 6.301246 4.032663 2.089301 26 C 4.705410 8.724561 12.423112 6.530795 7.790358 27 C 4.969008 8.021645 11.040077 4.836445 6.611010 28 C 6.079410 9.992895 13.521963 7.446840 8.796402 29 C 6.287237 9.382885 12.256989 6.008543 7.766975 30 C 6.759308 10.289124 13.447378 7.223407 8.786690 31 C 8.190311 11.682049 14.707977 8.451899 10.025051 32 H 2.775150 2.359041 6.080669 3.304544 4.075625 33 H 3.333986 3.904391 7.419086 2.568973 2.075253 34 H 3.346763 2.317682 6.385983 3.352949 2.059646 35 H 4.388152 4.965047 6.944422 2.535068 5.202779 36 H 4.787437 3.922604 5.467322 3.117158 5.151432 37 H 3.827425 4.627279 7.092537 3.850670 5.928582 38 H 5.212745 4.584443 6.350312 0.972474 2.488638 39 H 6.458873 4.491710 4.493266 2.328815 3.846621 40 H 6.949303 2.570413 2.608444 5.836263 5.086042 41 H 8.353304 5.191075 2.597685 4.752875 5.390972 42 H 5.823635 3.155205 5.824941 4.845568 2.127998 43 H 2.452358 6.816067 11.106187 6.150547 6.684052 44 H 8.043676 6.192485 6.756521 4.633347 3.130160 45 H 4.439003 8.714950 12.667346 7.041116 8.082591 46 H 4.898491 7.388313 10.112009 3.882949 5.893211 47 H 6.779919 10.859158 14.518443 8.493554 9.732812 48 H 7.108312 9.846461 12.367447 6.149175 8.028196 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980659 2.254749 0.000000 9 N 7.612669 10.699684 12.769974 0.000000 10 C 3.203703 2.980869 4.424123 10.335184 0.000000 11 C 2.491527 4.471245 5.864762 10.046489 1.558355 12 C 3.552064 2.430273 3.603373 10.355132 1.549004 13 C 4.652374 3.361872 4.203447 11.780951 1.536038 14 C 3.034609 5.407083 6.926118 10.128280 2.553861 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509600 4.206082 4.390738 12.886550 2.574251 17 C 5.475982 3.643512 4.508981 12.168147 2.548477 18 C 1.379310 6.027476 7.803359 6.864806 4.411489 19 C 6.842474 5.100151 4.861002 14.184860 3.864185 20 C 6.815486 4.634044 4.966946 13.524317 3.842719 21 C 6.049931 2.199939 1.323682 12.302933 3.533972 22 C 2.314204 6.502474 7.985706 7.765995 4.791801 23 C 7.380763 5.253309 5.111288 14.450155 4.328392 24 C 2.458302 6.739509 8.670764 5.389313 5.516484 25 C 6.441069 1.321873 1.355381 11.804550 4.085038 26 C 3.736074 7.975147 9.822400 4.831795 6.819249 27 C 2.841589 6.463018 8.567660 4.832244 5.547727 28 C 4.873930 8.822166 10.749115 3.509357 7.912673 29 C 4.224173 7.477057 9.611399 3.509702 6.841991 30 C 5.069768 8.601001 10.653776 2.595168 7.923353 31 C 6.470883 9.732149 11.800566 1.160012 9.244883 32 H 3.327988 4.960924 5.978872 10.940285 2.140712 33 H 2.964883 2.720523 4.198850 9.370309 2.164795 34 H 3.992214 3.305066 3.917076 10.999697 2.197761 35 H 2.808716 5.334819 7.110633 9.347834 2.830129 36 H 4.068723 5.512473 6.830421 11.092179 2.771375 37 H 3.274929 6.411613 7.883668 10.194405 3.500355 38 H 3.769808 1.992220 4.082002 9.654134 1.934947 39 H 5.247360 3.538583 4.824837 11.464480 2.713655 40 H 7.577936 5.923283 5.389237 15.027896 4.725701 41 H 7.554951 5.217144 5.567829 13.930182 4.711450 42 H 6.376075 3.227751 2.152911 12.899067 3.925110 43 H 3.356780 7.350608 8.733162 7.730562 5.807937 44 H 7.162084 2.101104 2.150446 12.003068 4.923931 45 H 4.091012 8.431509 10.132254 5.633758 7.126290 46 H 2.472869 5.647936 7.818971 5.649815 4.745277 47 H 5.836529 9.803154 11.670688 3.492224 8.900459 48 H 4.856596 7.561728 9.750238 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166629 3.088524 1.393913 3.836892 4.492094 17 C 3.567531 3.638135 1.394850 3.628839 4.912952 18 C 3.672840 4.412576 5.890420 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860072 5.831909 20 C 4.745068 4.797674 2.438531 4.689778 6.168931 21 C 4.829895 2.528359 3.456513 6.032863 5.414473 22 C 3.915445 4.551718 6.182256 4.770526 2.436298 23 C 5.075605 5.073069 2.792453 5.193308 6.529554 24 C 4.941178 5.524739 7.021463 5.352907 3.586028 25 C 5.612394 3.475239 4.082851 6.531304 6.171833 26 C 6.160098 6.704170 8.326897 6.588547 4.722484 27 C 5.226344 5.711809 7.009539 5.442703 4.126750 28 C 7.354070 7.818025 9.424772 7.674222 5.972525 29 C 6.587743 6.982310 8.278094 6.710601 5.511433 30 C 7.538601 7.939891 9.404349 7.728041 6.302939 31 C 8.919309 9.263594 10.706117 9.042043 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863064 4.224717 3.073250 35 H 2.167668 4.191983 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713398 3.781112 3.754932 39 H 3.755498 3.879911 2.130493 3.635177 4.939400 40 H 5.160319 5.068085 3.424301 5.640285 6.474512 41 H 5.626255 5.705570 3.422498 5.392884 7.024645 42 H 4.988223 2.864107 3.753009 6.272141 5.569779 43 H 4.950271 5.422289 7.181832 5.813752 3.495925 44 H 6.467462 4.458350 4.880812 7.254569 7.021084 45 H 6.338473 6.921617 8.607570 6.861590 4.845856 46 H 4.583636 5.064746 6.148605 4.728561 3.726978 47 H 8.289277 8.743643 10.415971 8.629972 6.865999 48 H 7.054999 7.381910 8.513968 7.065286 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145790 6.840039 4.232417 4.778879 22 C 6.655883 7.280911 1.367531 8.011362 8.551166 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770103 1.475710 9.254448 9.142932 25 C 4.685400 4.171392 7.312133 5.296748 4.834327 26 C 9.124473 9.134624 2.509989 10.489725 10.501862 27 C 8.074406 7.529737 2.484105 9.380809 8.907817 28 C 10.313891 10.123488 3.780463 11.671818 11.503573 29 C 9.393272 8.695334 3.763726 10.681444 10.061746 30 C 10.435627 9.928699 4.269673 11.760286 11.305886 31 C 11.783402 11.148099 5.704806 13.093037 12.514814 32 H 2.751404 3.851868 4.310039 3.981761 4.822133 33 H 4.138312 4.472210 3.620806 5.461272 5.724143 34 H 2.923599 4.159663 4.700332 4.202382 5.157159 35 H 4.563386 3.834232 4.110419 5.585218 4.990110 36 H 3.374208 3.007349 5.356601 4.161290 3.855843 37 H 4.556240 4.632465 4.321514 5.524830 5.586087 38 H 3.997425 2.871703 4.913505 5.045313 4.186121 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414560 4.632629 7.091801 4.060818 5.146059 43 H 7.573217 8.317970 2.212404 8.918446 9.575402 44 H 5.569863 4.710400 8.037829 6.064810 5.264536 45 H 9.262247 9.535613 2.740300 10.628134 10.875714 46 H 7.297622 6.559055 2.673466 8.561848 7.928764 47 H 11.253152 11.158436 4.654718 12.618741 12.536240 48 H 9.718689 8.766112 4.630886 10.953003 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793271 8.844621 0.000000 24 C 7.844307 2.537824 9.783697 0.000000 25 C 2.091393 7.716384 5.337612 8.016568 0.000000 26 C 8.970041 3.031381 11.090907 1.400558 9.219906 27 C 7.913466 3.763511 9.722088 1.400302 7.723953 28 C 10.000746 4.411473 12.189549 2.421720 10.039208 29 C 9.061473 4.946473 10.952491 2.422072 8.679491 30 C 10.042859 5.207785 12.128155 2.794146 9.795094 31 C 11.274990 6.618958 13.399873 4.229301 10.875858 32 H 4.832793 4.220995 4.847035 5.694017 5.970494 33 H 3.238777 3.841954 6.110398 4.619023 3.884618 34 H 2.644442 4.520562 5.145931 5.959127 4.136297 35 H 6.343654 4.880916 5.734595 4.919094 6.513710 36 H 6.019733 5.791723 4.337015 6.413597 6.495818 37 H 6.910558 4.656836 5.955433 5.393358 7.551925 38 H 3.704335 5.656422 5.086938 5.589523 3.183993 39 H 4.594701 7.261949 3.369083 7.390195 4.181221 40 H 4.723389 8.516577 2.161418 9.974074 6.027773 41 H 5.582909 9.420942 2.144300 9.812208 5.307566 42 H 1.080323 6.936740 4.875445 8.215139 3.150750 43 H 7.627752 1.079889 9.814908 2.942622 8.521005 44 H 3.135670 8.553269 5.900992 8.606395 1.080418 45 H 9.185519 2.744350 11.344479 2.162237 9.660150 46 H 7.223654 4.025708 8.807939 2.146646 6.914942 47 H 10.900841 5.074525 13.184997 3.404342 11.001739 48 H 9.328922 5.884771 11.093800 3.405026 8.709055 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073704 7.528164 8.391180 33 H 5.758980 4.830463 6.833916 6.069206 6.967590 34 H 7.025232 6.364634 8.232671 7.674831 8.519487 35 H 6.212836 4.763100 7.164313 5.943690 7.049498 36 H 7.669933 6.423733 8.739148 7.662471 8.737029 37 H 6.492251 5.654895 7.606767 6.901507 7.786387 38 H 6.949008 5.179086 7.790950 6.255641 7.490793 39 H 8.783240 6.971788 9.664344 8.044712 9.337183 40 H 11.151327 10.208013 12.382155 11.535910 12.559331 41 H 11.193958 9.449617 12.122893 10.524910 11.819770 42 H 9.272533 8.450260 10.385389 9.655847 10.560165 43 H 2.929259 4.299325 4.257654 5.299986 5.282685 44 H 9.813514 8.163222 10.525549 8.999683 10.154564 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282060 3.310855 0.000000 34 H 9.883843 2.593219 1.778188 0.000000 35 H 8.298836 3.058448 4.284853 4.731616 0.000000 36 H 10.024759 2.492396 4.744209 4.530219 1.775857 37 H 9.105264 2.474202 4.898340 4.856636 1.774408 38 H 8.657913 4.034870 2.573319 3.479221 3.482202 39 H 10.487603 4.308080 4.508497 4.616911 3.521171 40 H 13.918801 4.511528 6.141416 4.677856 6.460462 41 H 12.965127 5.798284 6.571212 6.156881 5.546333 42 H 11.840514 4.756651 3.631758 2.540476 6.742609 43 H 6.622560 5.156267 4.672198 5.294772 5.939023 44 H 11.140183 6.907513 4.774928 5.187968 7.120479 45 H 4.583584 6.827925 6.013207 7.077881 6.644984 46 H 4.597191 5.590509 4.285660 5.829732 3.961792 47 H 2.675919 8.947393 7.748297 9.090569 8.164305 48 H 2.675821 8.060442 6.520111 8.177922 6.189078 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154564 4.693019 2.392689 0.000000 40 H 4.968637 6.177920 6.022881 4.948371 0.000000 41 H 4.521355 6.287887 4.732909 2.493789 4.298143 42 H 6.245743 7.042993 4.521805 5.253113 4.320205 43 H 6.830257 5.623411 6.644902 8.319742 9.356411 44 H 7.183592 8.308027 3.707791 4.555654 6.826791 45 H 7.949641 6.654789 7.500711 9.294888 11.201958 46 H 5.632597 5.100818 4.220649 5.945023 9.441364 47 H 9.706936 8.492586 8.837147 10.725140 13.291808 48 H 7.933070 7.349349 6.311211 8.010018 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040853 0.000000 43 H 10.464140 7.607849 0.000000 44 H 5.538033 4.166697 9.360875 0.000000 45 H 11.637431 9.366135 2.295026 10.335500 0.000000 46 H 8.426567 7.829707 4.766115 7.324091 4.295011 47 H 13.175871 11.238876 4.714303 11.498360 2.454711 48 H 10.460500 10.016837 6.315918 8.906052 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557714919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136569872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1407 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2286 2030. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000544 -0.000003507 -0.000002299 2 9 0.000000421 -0.000002318 -0.000000346 3 9 -0.000000348 0.000002054 0.000000499 4 8 -0.000000279 0.000001606 0.000000590 5 7 0.000000314 -0.000001022 0.000003601 6 7 -0.000000030 -0.000000411 -0.000001587 7 7 -0.000000006 0.000000686 0.000003969 8 7 0.000000449 -0.000000940 0.000005624 9 7 -0.000000512 0.000001883 -0.000000566 10 6 0.000000060 0.000000149 0.000000149 11 6 0.000000030 -0.000000409 -0.000001764 12 6 0.000000324 -0.000001481 0.000001522 13 6 -0.000000051 0.000000712 0.000000247 14 6 -0.000000270 0.000001203 -0.000003113 15 6 0.000000308 -0.000001254 -0.000002020 16 6 0.000000035 -0.000000570 0.000000031 17 6 -0.000000495 0.000002437 0.000000504 18 6 0.000000177 -0.000001486 -0.000001912 19 6 -0.000000055 -0.000000164 -0.000000040 20 6 -0.000000522 0.000002916 0.000000748 21 6 0.000000134 -0.000001440 0.000004227 22 6 0.000000570 -0.000003379 -0.000002194 23 6 -0.000000204 0.000001604 0.000000451 24 6 0.000000112 -0.000000820 -0.000001607 25 6 -0.000000165 0.000000799 0.000005917 26 6 0.000000244 -0.000001709 -0.000002064 27 6 -0.000000213 0.000000789 -0.000000829 28 6 0.000000119 -0.000001109 -0.000001629 29 6 -0.000000434 0.000001551 -0.000000718 30 6 -0.000000323 0.000000536 -0.000000995 31 6 0.000000247 0.000001566 -0.000001017 32 1 0.000000182 -0.000001431 -0.000002182 33 1 0.000000346 -0.000001514 0.000001650 34 1 0.000000464 -0.000002599 0.000001129 35 1 -0.000000453 0.000002215 -0.000002766 36 1 -0.000000398 0.000001779 -0.000003102 37 1 -0.000000226 0.000000719 -0.000004517 38 1 -0.000000316 0.000001861 0.000001957 39 1 -0.000000557 0.000003476 0.000000839 40 1 0.000000227 -0.000001184 -0.000000171 41 1 -0.000000731 0.000004307 0.000001001 42 1 0.000000629 -0.000002933 0.000003845 43 1 0.000000739 -0.000004461 -0.000002366 44 1 -0.000000108 0.000001627 0.000006737 45 1 0.000000489 -0.000003038 -0.000002651 46 1 -0.000000282 0.000001594 -0.000000507 47 1 0.000000300 -0.000001778 -0.000002190 48 1 -0.000000486 0.000002887 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000137 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 92 116 DE= 6.55D-11 DEPred=-2.51D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00312 0.00369 0.00452 0.00516 0.00696 Eigenvalues --- 0.00849 0.00914 0.01270 0.01517 0.01630 Eigenvalues --- 0.01718 0.01872 0.01953 0.02082 0.02104 Eigenvalues --- 0.02148 0.02166 0.02177 0.02197 0.02202 Eigenvalues --- 0.02208 0.02223 0.02227 0.02251 0.02267 Eigenvalues --- 0.02276 0.02285 0.02313 0.02409 0.02499 Eigenvalues --- 0.02523 0.02691 0.02876 0.03723 0.03948 Eigenvalues --- 0.05007 0.05190 0.05341 0.05487 0.05608 Eigenvalues --- 0.05685 0.06107 0.06437 0.06581 0.07191 Eigenvalues --- 0.07764 0.08151 0.08383 0.09339 0.12277 Eigenvalues --- 0.14276 0.14665 0.15483 0.15890 0.15969 Eigenvalues --- 0.15998 0.16001 0.16001 0.16007 0.16020 Eigenvalues --- 0.16046 0.16084 0.16153 0.16464 0.17147 Eigenvalues --- 0.17667 0.19734 0.21762 0.21945 0.22178 Eigenvalues --- 0.22795 0.23005 0.23205 0.23922 0.24028 Eigenvalues --- 0.24236 0.24694 0.24901 0.25005 0.25374 Eigenvalues --- 0.25545 0.25785 0.26179 0.26726 0.27793 Eigenvalues --- 0.28964 0.29144 0.29940 0.30425 0.31941 Eigenvalues --- 0.32638 0.32832 0.33873 0.34502 0.34531 Eigenvalues --- 0.34554 0.34673 0.34730 0.34904 0.35148 Eigenvalues --- 0.35454 0.35489 0.35495 0.35628 0.35648 Eigenvalues --- 0.35731 0.35794 0.36012 0.36069 0.36322 Eigenvalues --- 0.36522 0.40363 0.41687 0.42091 0.42657 Eigenvalues --- 0.42729 0.43580 0.44040 0.45655 0.45959 Eigenvalues --- 0.46515 0.46881 0.47548 0.47724 0.47891 Eigenvalues --- 0.48092 0.49035 0.49530 0.50417 0.51997 Eigenvalues --- 0.52420 0.53506 0.55261 0.56424 0.61483 Eigenvalues --- 0.64070 0.65735 1.27983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.32980643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23562 0.76438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 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0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.726638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700271 2.596330 2 9 0 -3.549662 -1.002002 1.765915 3 9 0 -6.991688 -0.957355 -1.399734 4 8 0 -0.814810 0.237188 -1.265033 5 7 0 -2.120115 2.019276 0.700928 6 7 0 1.556025 -1.052318 0.249755 7 7 0 -1.849530 2.725939 -0.421271 8 7 0 -3.659734 3.572195 0.623192 9 7 0 8.633989 0.988754 -1.670969 10 6 0 -1.514324 -0.222075 -0.134159 11 6 0 -0.878578 -1.580386 0.289269 12 6 0 -1.368063 0.817733 1.004621 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819055 -2.561671 -0.885889 15 6 0 0.489752 -1.407739 0.898006 16 6 0 -3.943012 -0.807273 0.486956 17 6 0 -3.470915 -0.246526 -1.766913 18 6 0 2.659374 -0.983854 1.074637 19 6 0 -5.286035 -0.989785 0.207517 20 6 0 -4.810008 -0.418960 -2.100421 21 6 0 -3.204870 2.529815 1.300449 22 6 0 2.418030 -1.299651 2.383135 23 6 0 -5.695231 -0.787693 -1.101146 24 6 0 3.954497 -0.573914 0.498162 25 6 0 -2.799917 3.644694 -0.422044 26 6 0 5.152637 -0.726706 1.207160 27 6 0 3.991153 -0.017113 -0.786157 28 6 0 6.358194 -0.324417 0.655387 29 6 0 5.191286 0.386679 -1.349553 30 6 0 6.380416 0.235363 -0.627557 31 6 0 7.626705 0.651727 -1.204685 32 1 0 -1.529841 -1.997152 1.062298 33 1 0 -0.314041 1.082040 1.108798 34 1 0 -1.736538 0.429515 1.952994 35 1 0 -0.160764 -2.178919 -1.666564 36 1 0 -1.815331 -2.714735 -1.307429 37 1 0 -0.436294 -3.526745 -0.545862 38 1 0 -1.013351 1.183854 -1.365584 39 1 0 -2.758263 0.035215 -2.532146 40 1 0 -5.982869 -1.277178 0.984375 41 1 0 -5.163848 -0.271723 -3.113466 42 1 0 -3.614396 2.120747 2.212617 43 1 0 3.102981 -1.306420 3.217975 44 1 0 -2.867341 4.390608 -1.200741 45 1 0 5.153026 -1.174116 2.194793 46 1 0 3.064974 0.097313 -1.336584 47 1 0 7.281096 -0.447525 1.210422 48 1 0 5.211036 0.819437 -2.343297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073820 3.507980 6.083202 2.957137 0.000000 6 N 2.560102 5.326284 8.705931 3.094878 4.811679 7 N 5.960363 4.644542 6.400456 2.824263 1.353484 8 N 7.159500 4.716058 5.975866 4.772971 2.188156 9 N 9.347889 12.814703 15.748736 9.487331 11.060679 10 C 3.850944 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392382 3.829940 12 C 3.663067 2.941152 6.368439 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920816 4.113495 6.398380 2.824425 5.019544 15 C 1.744963 4.151476 7.839286 3.014366 4.312155 16 C 5.234455 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247424 9.963243 4.362907 5.657028 19 C 6.542922 2.333184 2.343834 4.864742 4.395561 20 C 7.400461 4.108158 2.353839 4.134006 4.585638 21 C 5.943235 3.579004 5.813031 4.189299 1.340436 22 C 1.715500 6.006904 10.147416 5.110994 5.868548 23 C 7.498080 3.587400 1.341171 4.989564 4.889581 24 C 3.981524 7.622523 11.116115 5.149081 6.608076 25 C 7.097760 5.190478 6.301244 4.032664 2.089301 26 C 4.705410 8.724562 12.423112 6.530793 7.790353 27 C 4.969009 8.021656 11.040078 4.836453 6.611044 28 C 6.079410 9.992898 13.521964 7.446839 8.796403 29 C 6.287238 9.382896 12.256990 6.008551 7.767009 30 C 6.759309 10.289131 13.447379 7.223411 8.786708 31 C 8.190313 11.682057 14.707978 8.451903 10.025071 32 H 2.775151 2.359041 6.080671 3.304544 4.075624 33 H 3.333978 3.904392 7.419086 2.568972 2.075253 34 H 3.346757 2.317684 6.385984 3.352949 2.059646 35 H 4.388154 4.965045 6.944418 2.535069 5.202780 36 H 4.787440 3.922601 5.467319 3.117160 5.151432 37 H 3.827431 4.627277 7.092534 3.850671 5.928582 38 H 5.212739 4.584443 6.350312 0.972474 2.488639 39 H 6.458870 4.491710 4.493266 2.328815 3.846621 40 H 6.949305 2.570413 2.608444 5.836263 5.086042 41 H 8.353303 5.191075 2.597685 4.752875 5.390973 42 H 5.823629 3.155201 5.824937 4.845567 2.127998 43 H 2.452358 6.816069 11.106188 6.150543 6.684049 44 H 8.043668 6.192483 6.756519 4.633348 3.130160 45 H 4.439003 8.714949 12.667347 7.041111 8.082571 46 H 4.898494 7.388328 10.112011 3.882964 5.893262 47 H 6.779919 10.859159 14.518444 8.493551 9.732803 48 H 7.108314 9.846475 12.367448 6.149186 8.028243 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980667 2.254749 0.000000 9 N 7.612669 10.699707 12.770002 0.000000 10 C 3.203706 2.980869 4.424121 10.335190 0.000000 11 C 2.491527 4.471246 5.864761 10.046489 1.558355 12 C 3.552071 2.430273 3.603373 10.355148 1.549004 13 C 4.652375 3.361873 4.203444 11.780956 1.536038 14 C 3.034607 5.407084 6.926116 10.128273 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509603 4.206082 4.390734 12.886556 2.574251 17 C 5.475982 3.643513 4.508978 12.168148 2.548477 18 C 1.379310 6.027480 7.803365 6.864806 4.411490 19 C 6.842476 5.100151 4.860998 14.184865 3.864185 20 C 6.815486 4.634044 4.966943 13.524317 3.842719 21 C 6.049939 2.199939 1.323682 12.302958 3.533970 22 C 2.314203 6.502471 7.985705 7.765997 4.791800 23 C 7.380764 5.253309 5.111283 14.450156 4.328392 24 C 2.458302 6.739519 8.670777 5.389313 5.516487 25 C 6.441077 1.321873 1.355381 11.804577 4.085038 26 C 3.736076 7.975141 9.822395 4.831795 6.819249 27 C 2.841586 6.463053 8.567699 4.832244 5.547737 28 C 4.873932 8.822165 10.749116 3.509358 7.912673 29 C 4.224171 7.477094 9.611440 3.509702 6.842000 30 C 5.069768 8.601019 10.653799 2.595168 7.923358 31 C 6.470883 9.732169 11.800592 1.160012 9.244889 32 H 3.327988 4.960924 5.978870 10.940284 2.140712 33 H 2.964892 2.720522 4.198851 9.370328 2.164795 34 H 3.992220 3.305066 3.917076 10.999713 2.197762 35 H 2.808714 5.334821 7.110632 9.347826 2.830129 36 H 4.068721 5.512474 6.830418 11.092172 2.771375 37 H 3.274924 6.411615 7.883666 10.194392 3.500355 38 H 3.769811 1.992221 4.082002 9.654144 1.934947 39 H 5.247360 3.538584 4.824835 11.464479 2.713656 40 H 7.577938 5.923282 5.389232 15.027902 4.725701 41 H 7.554950 5.217144 5.567825 13.930180 4.711450 42 H 6.376082 3.227751 2.152911 12.899093 3.925108 43 H 3.356780 7.350605 8.733160 7.730566 5.807935 44 H 7.162091 2.101104 2.150446 12.003096 4.923931 45 H 4.091017 8.431489 10.132232 5.633758 7.126286 46 H 2.472863 5.647992 7.819029 5.649815 4.745293 47 H 5.836531 9.803144 11.670679 3.492225 8.900457 48 H 4.856593 7.561780 9.750297 3.492463 7.155103 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836890 4.492095 17 C 3.567531 3.638136 1.394850 3.628838 4.912951 18 C 3.672840 4.412581 5.890421 4.293324 2.217687 19 C 4.447603 4.387823 2.448954 4.860069 5.831910 20 C 4.745068 4.797674 2.438531 4.689776 6.168930 21 C 4.829893 2.528359 3.456511 6.032861 5.414474 22 C 3.915445 4.551716 6.182256 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193306 6.529555 24 C 4.941178 5.524748 7.021465 5.352904 3.586029 25 C 5.612394 3.475239 4.082850 6.531304 6.171834 26 C 6.160101 6.704166 8.326897 6.588555 4.722486 27 C 5.226341 5.711835 7.009545 5.442685 4.126749 28 C 7.354072 7.818026 9.424772 7.674226 5.972526 29 C 6.587741 6.982335 8.278101 6.710585 5.511431 30 C 7.538601 7.939905 9.404353 7.728035 6.302940 31 C 8.919309 9.263609 10.706121 9.042036 7.720027 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073251 35 H 2.167668 4.191983 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092471 2.726262 38 H 3.224550 2.424404 2.713398 3.781113 3.754931 39 H 3.755498 3.879911 2.130493 3.635177 4.939399 40 H 5.160319 5.068085 3.424301 5.640282 6.474513 41 H 5.626254 5.705570 3.422498 5.392882 7.024644 42 H 4.988221 2.864107 3.753006 6.272138 5.569780 43 H 4.950271 5.422287 7.181831 5.813753 3.495924 44 H 6.467463 4.458350 4.880811 7.254570 7.021085 45 H 6.338479 6.921602 8.607569 6.861608 4.845860 46 H 4.583631 5.064787 6.148614 4.728530 3.726975 47 H 8.289281 8.743637 10.415970 8.629981 6.866001 48 H 7.054994 7.381944 8.513976 7.065262 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796948 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513229 4.145788 6.840045 4.232414 4.778876 22 C 6.655884 7.280910 1.367531 8.011364 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770103 1.475710 9.254451 9.142932 25 C 4.685398 4.171391 7.312138 5.296746 4.834326 26 C 9.124474 9.134623 2.509990 10.489726 10.501861 27 C 8.074413 7.529739 2.484105 9.380815 8.907817 28 C 10.313893 10.123488 3.780463 11.671820 11.503572 29 C 9.393279 8.695336 3.763727 10.681450 10.061747 30 C 10.435632 9.928700 4.269674 11.760290 11.305886 31 C 11.783408 11.148100 5.704807 13.093041 12.514813 32 H 2.751405 3.851870 4.310040 3.981763 4.822134 33 H 4.138312 4.472209 3.620812 5.461272 5.724143 34 H 2.923601 4.159664 4.700337 4.202384 5.157160 35 H 4.563383 3.834230 4.110418 5.585215 4.990106 36 H 3.374204 3.007348 5.356600 4.161286 3.855841 37 H 4.556239 4.632464 4.321512 5.524828 5.586085 38 H 3.997425 2.871702 4.913506 5.045312 4.186121 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414556 4.632626 7.091808 4.060814 5.146056 43 H 7.573218 8.317968 2.212405 8.918447 9.575401 44 H 5.569861 4.710399 8.037833 6.064808 5.264535 45 H 9.262246 9.535612 2.740301 10.628134 10.875715 46 H 7.297633 6.559059 2.673466 8.561856 7.928766 47 H 11.253152 11.158435 4.654719 12.618742 12.536240 48 H 9.718699 8.766115 4.630886 10.953010 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793268 8.844621 0.000000 24 C 7.844319 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337610 8.016579 0.000000 26 C 8.970037 3.031379 11.090908 1.400558 9.219900 27 C 7.913502 3.763514 9.722091 1.400302 7.723991 28 C 10.000748 4.411473 12.189549 2.421720 10.039208 29 C 9.061511 4.946475 10.952494 2.422072 8.679531 30 C 10.042880 5.207787 12.128157 2.794146 9.795115 31 C 11.275014 6.618960 13.399875 4.229302 10.875883 32 H 4.832791 4.220995 4.847036 5.694016 5.970494 33 H 3.238778 3.841952 6.110399 4.619034 3.884618 34 H 2.644442 4.520561 5.145933 5.959135 4.136297 35 H 6.343653 4.880917 5.734591 4.919091 6.513711 36 H 6.019730 5.791724 4.337012 6.413594 6.495818 37 H 6.910556 4.656838 5.955431 5.393352 7.551925 38 H 3.704335 5.656418 5.086937 5.589527 3.183994 39 H 4.594700 7.261947 3.369083 7.390194 4.181220 40 H 4.723386 8.516580 2.161418 9.974078 6.027771 41 H 5.582907 9.420941 2.144300 9.812206 5.307565 42 H 1.080323 6.936740 4.875441 8.215151 3.150750 43 H 7.627751 1.079889 9.814908 2.942623 8.521002 44 H 3.135670 8.553266 5.900990 8.606406 1.080418 45 H 9.185499 2.744346 11.344480 2.162237 9.660127 46 H 7.223708 4.025712 8.807943 2.146646 6.915001 47 H 10.900833 5.074523 13.184997 3.404342 11.001729 48 H 9.328974 5.884775 11.093803 3.405026 8.709114 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528162 8.391180 33 H 5.758975 4.830495 6.833917 6.069237 6.967606 34 H 7.025229 6.364658 8.232672 7.674855 8.519500 35 H 6.212845 4.763080 7.164318 5.943671 7.049491 36 H 7.669941 6.423717 8.739152 7.662455 8.737023 37 H 6.492261 5.654869 7.606772 6.901483 7.786377 38 H 6.949004 5.179104 7.790949 6.255659 7.490802 39 H 8.783238 6.971789 9.664342 8.044712 9.337183 40 H 11.151329 10.208019 12.382158 11.535917 12.559336 41 H 11.193957 9.449615 12.122891 10.524908 11.819768 42 H 9.272529 8.450294 10.385391 9.655883 10.560186 43 H 2.929255 4.299330 4.257653 5.299992 5.282689 44 H 9.813508 8.163261 10.525549 8.999726 10.154586 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282078 3.310854 0.000000 34 H 9.883857 2.593218 1.778188 0.000000 35 H 8.298829 3.058448 4.284855 4.731617 0.000000 36 H 10.024753 2.492396 4.744209 4.530218 1.775857 37 H 9.105253 2.474202 4.898341 4.856636 1.774408 38 H 8.657922 4.034870 2.573318 3.479222 3.482203 39 H 10.487603 4.308082 4.508496 4.616912 3.521169 40 H 13.918806 4.511529 6.141417 4.677857 6.460458 41 H 12.965124 5.798286 6.571211 6.156882 5.546330 42 H 11.840538 4.756648 3.631759 2.540476 6.742607 43 H 6.622564 5.156267 4.672194 5.294770 5.939024 44 H 11.140209 6.907513 4.774928 5.187968 7.120480 45 H 4.583584 6.827931 6.013189 7.077866 6.645003 46 H 4.597191 5.590504 4.285711 5.829768 3.961755 47 H 2.675920 8.947396 7.748290 9.090563 8.164316 48 H 2.675821 8.060439 6.520152 8.177954 6.189050 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154565 4.693019 2.392688 0.000000 40 H 4.968632 6.177917 6.022881 4.948371 0.000000 41 H 4.521354 6.287886 4.732908 2.493788 4.298143 42 H 6.245738 7.042990 4.521805 5.253111 4.320201 43 H 6.830258 5.623414 6.644897 8.319739 9.356414 44 H 7.183593 8.308028 3.707792 4.555654 6.826788 45 H 7.949658 6.654814 7.500700 9.294887 11.201959 46 H 5.632569 5.100776 4.220681 5.945024 9.441373 47 H 9.706946 8.492599 8.837141 10.725138 13.291809 48 H 7.933046 7.349313 6.311237 8.010019 11.864767 41 42 43 44 45 41 H 0.000000 42 H 6.040850 0.000000 43 H 10.464139 7.607849 0.000000 44 H 5.538032 4.166697 9.360872 0.000000 45 H 11.637431 9.366116 2.295015 10.335477 0.000000 46 H 8.426565 7.829757 4.766122 7.324151 4.295011 47 H 13.175870 11.238869 4.714299 11.498348 2.454710 48 H 10.460497 10.016886 6.315925 8.906114 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554968896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133823850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000557 -0.000003534 -0.000002341 2 9 0.000000390 -0.000002301 -0.000000402 3 9 -0.000000355 0.000002050 0.000000496 4 8 -0.000000278 0.000001664 0.000000600 5 7 0.000000253 -0.000000911 0.000003264 6 7 0.000000096 -0.000000366 -0.000001674 7 7 -0.000000095 0.000000547 0.000004276 8 7 0.000000233 -0.000000695 0.000005764 9 7 -0.000000372 0.000001963 -0.000000617 10 6 -0.000000021 0.000000198 0.000000207 11 6 0.000000037 -0.000000412 -0.000001771 12 6 0.000000243 -0.000001313 0.000001547 13 6 -0.000000127 0.000000676 0.000000236 14 6 -0.000000280 0.000001176 -0.000003132 15 6 0.000000135 -0.000001290 -0.000001884 16 6 0.000000116 -0.000000561 0.000000024 17 6 -0.000000425 0.000002430 0.000000602 18 6 0.000000272 -0.000001572 -0.000001821 19 6 0.000000023 -0.000000162 0.000000051 20 6 -0.000000493 0.000002931 0.000000699 21 6 0.000000465 -0.000001750 0.000004318 22 6 0.000000552 -0.000003306 -0.000002248 23 6 -0.000000278 0.000001618 0.000000414 24 6 0.000000089 -0.000000809 -0.000001591 25 6 0.000000057 0.000000606 0.000005680 26 6 0.000000244 -0.000001821 -0.000002105 27 6 -0.000000172 0.000000910 -0.000000823 28 6 0.000000161 -0.000001131 -0.000001785 29 6 -0.000000355 0.000001637 -0.000000606 30 6 -0.000000166 0.000000626 -0.000001100 31 6 -0.000000199 0.000001370 -0.000000819 32 1 0.000000206 -0.000001419 -0.000002197 33 1 0.000000316 -0.000001529 0.000001657 34 1 0.000000483 -0.000002614 0.000001111 35 1 -0.000000446 0.000002217 -0.000002779 36 1 -0.000000382 0.000001780 -0.000003092 37 1 -0.000000224 0.000000720 -0.000004515 38 1 -0.000000290 0.000001844 0.000001952 39 1 -0.000000582 0.000003452 0.000000829 40 1 0.000000205 -0.000001180 -0.000000166 41 1 -0.000000745 0.000004299 0.000000989 42 1 0.000000592 -0.000002891 0.000003852 43 1 0.000000737 -0.000004450 -0.000002380 44 1 -0.000000153 0.000001672 0.000006704 45 1 0.000000503 -0.000003153 -0.000002695 46 1 -0.000000300 0.000001687 -0.000000480 47 1 0.000000293 -0.000001886 -0.000002225 48 1 -0.000000521 0.000002984 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 92 117 DE= -3.91D-11 DEPred=-6.73D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00206 0.00317 0.00444 0.00527 0.00691 Eigenvalues --- 0.00839 0.00912 0.01342 0.01531 0.01637 Eigenvalues --- 0.01730 0.01876 0.01954 0.02087 0.02105 Eigenvalues --- 0.02150 0.02165 0.02184 0.02199 0.02203 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02270 Eigenvalues --- 0.02276 0.02285 0.02317 0.02399 0.02500 Eigenvalues --- 0.02523 0.02694 0.02916 0.03676 0.03954 Eigenvalues --- 0.05009 0.05290 0.05320 0.05506 0.05611 Eigenvalues --- 0.05694 0.06091 0.06442 0.06551 0.07186 Eigenvalues --- 0.07791 0.08153 0.08614 0.09342 0.12324 Eigenvalues --- 0.14645 0.15356 0.15570 0.15921 0.15969 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16022 Eigenvalues --- 0.16047 0.16103 0.16169 0.16498 0.17151 Eigenvalues --- 0.17776 0.19925 0.21589 0.21986 0.22244 Eigenvalues --- 0.22837 0.23089 0.23293 0.23995 0.24140 Eigenvalues --- 0.24334 0.24758 0.24903 0.25021 0.25398 Eigenvalues --- 0.25540 0.25822 0.26199 0.26748 0.27869 Eigenvalues --- 0.28990 0.29213 0.29948 0.31132 0.32241 Eigenvalues --- 0.32664 0.32948 0.33989 0.34513 0.34539 Eigenvalues --- 0.34613 0.34665 0.34798 0.35082 0.35147 Eigenvalues --- 0.35489 0.35495 0.35510 0.35636 0.35677 Eigenvalues --- 0.35772 0.35797 0.36011 0.36073 0.36296 Eigenvalues --- 0.36551 0.40541 0.41792 0.42074 0.42685 Eigenvalues --- 0.43116 0.43524 0.44402 0.45911 0.46314 Eigenvalues --- 0.46553 0.46891 0.47578 0.47718 0.47989 Eigenvalues --- 0.48153 0.49035 0.49483 0.50450 0.52213 Eigenvalues --- 0.52480 0.53503 0.55357 0.56468 0.61660 Eigenvalues --- 0.64415 0.65749 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.71361428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84997 0.15003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 -0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 -0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 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3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.789556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700276 2.596328 2 9 0 -3.549661 -1.001997 1.765917 3 9 0 -6.991690 -0.957354 -1.399730 4 8 0 -0.814812 0.237183 -1.265037 5 7 0 -2.120111 2.019276 0.700924 6 7 0 1.556024 -1.052319 0.249755 7 7 0 -1.849528 2.725935 -0.421277 8 7 0 -3.659723 3.572201 0.623194 9 7 0 8.633986 0.988764 -1.670964 10 6 0 -1.514324 -0.222078 -0.134161 11 6 0 -0.878579 -1.580388 0.289268 12 6 0 -1.368061 0.817731 1.004617 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819056 -2.561674 -0.885890 15 6 0 0.489751 -1.407742 0.898005 16 6 0 -3.943013 -0.807271 0.486957 17 6 0 -3.470917 -0.246530 -1.766913 18 6 0 2.659372 -0.983856 1.074637 19 6 0 -5.286036 -0.989781 0.207520 20 6 0 -4.810010 -0.418964 -2.100420 21 6 0 -3.204861 2.529820 1.300450 22 6 0 2.418029 -1.299655 2.383134 23 6 0 -5.695233 -0.787693 -1.101144 24 6 0 3.954496 -0.573913 0.498162 25 6 0 -2.799911 3.644695 -0.422046 26 6 0 5.152635 -0.726709 1.207159 27 6 0 3.991151 -0.017107 -0.786154 28 6 0 6.358193 -0.324417 0.655388 29 6 0 5.191283 0.386687 -1.349549 30 6 0 6.380414 0.235369 -0.627554 31 6 0 7.626703 0.651735 -1.204681 32 1 0 -1.529842 -1.997154 1.062298 33 1 0 -0.314037 1.082037 1.108793 34 1 0 -1.736535 0.429515 1.952991 35 1 0 -0.160765 -2.178924 -1.666565 36 1 0 -1.815332 -2.714738 -1.307429 37 1 0 -0.436297 -3.526748 -0.545862 38 1 0 -1.013352 1.183849 -1.365589 39 1 0 -2.758265 0.035208 -2.532147 40 1 0 -5.982870 -1.277171 0.984379 41 1 0 -5.163850 -0.271729 -3.113465 42 1 0 -3.614385 2.120755 2.212620 43 1 0 3.102979 -1.306425 3.217974 44 1 0 -2.867336 4.390608 -1.200744 45 1 0 5.153025 -1.174124 2.194790 46 1 0 3.064971 0.097322 -1.336580 47 1 0 7.281095 -0.447529 1.210422 48 1 0 5.211033 0.819450 -2.343290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599501 4.266339 6.292765 0.000000 5 N 5.073821 3.507978 6.083203 2.957138 0.000000 6 N 2.560102 5.326284 8.705930 3.094878 4.811675 7 N 5.960365 4.644539 6.400455 2.824262 1.353484 8 N 7.159500 4.716059 5.975876 4.772974 2.188156 9 N 9.347889 12.814700 15.748736 9.487330 11.060669 10 C 3.850945 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392383 3.829940 12 C 3.663068 2.941151 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113499 6.398381 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014367 4.312154 16 C 5.234454 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247423 9.963242 4.362907 5.657024 19 C 6.542922 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943234 3.579004 5.813039 4.189301 1.340436 22 C 1.715500 6.006903 10.147415 5.110996 5.868547 23 C 7.498079 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622521 11.116115 5.149081 6.608070 25 C 7.097762 5.190477 6.301249 4.032666 2.089301 26 C 4.705409 8.724561 12.423112 6.530794 7.790349 27 C 4.969009 8.021653 11.040078 4.836451 6.611034 28 C 6.079410 9.992896 13.521963 7.446839 8.796397 29 C 6.287238 9.382893 12.256990 6.008550 7.766998 30 C 6.759309 10.289129 13.447379 7.223410 8.786700 31 C 8.190312 11.682054 14.707978 8.451902 10.025062 32 H 2.775151 2.359044 6.080670 3.304544 4.075624 33 H 3.333979 3.904391 7.419087 2.568973 2.075253 34 H 3.346757 2.317682 6.385984 3.352949 2.059646 35 H 4.388154 4.965049 6.944420 2.535068 5.202780 36 H 4.787439 3.922606 5.467321 3.117158 5.151432 37 H 3.827430 4.627281 7.092535 3.850670 5.928582 38 H 5.212742 4.584442 6.350310 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328814 3.846624 40 H 6.949304 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390975 42 H 5.823627 3.155204 5.824948 4.845570 2.127998 43 H 2.452358 6.816068 11.106187 6.150545 6.684048 44 H 8.043670 6.192482 6.756523 4.633350 3.130160 45 H 4.439003 8.714947 12.667346 7.041112 8.082570 46 H 4.898493 7.388325 10.112011 3.882962 5.893250 47 H 6.779918 10.859157 14.518443 8.493552 9.732799 48 H 7.108314 9.846472 12.367448 6.149184 8.028231 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980663 2.254749 0.000000 9 N 7.612669 10.699699 12.769988 0.000000 10 C 3.203705 2.980869 4.424124 10.335187 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552067 2.430273 3.603374 10.355140 1.549004 13 C 4.652375 3.361872 4.203450 11.780954 1.536038 14 C 3.034608 5.407084 6.926120 10.128275 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509602 4.206080 4.390738 12.886554 2.574251 17 C 5.475981 3.643513 4.508987 12.168148 2.548477 18 C 1.379310 6.027478 7.803360 6.864806 4.411489 19 C 6.842475 5.100149 4.861004 14.184863 3.864185 20 C 6.815486 4.634044 4.966953 13.524317 3.842718 21 C 6.049934 2.199939 1.323682 12.302945 3.533973 22 C 2.314203 6.502472 7.985702 7.765996 4.791800 23 C 7.380764 5.253308 5.111293 14.450156 4.328392 24 C 2.458302 6.739515 8.670769 5.389313 5.516485 25 C 6.441074 1.321873 1.355381 11.804566 4.085039 26 C 3.736076 7.975140 9.822388 4.831795 6.819248 27 C 2.841587 6.463044 8.567687 4.832244 5.547734 28 C 4.873932 8.822162 10.749108 3.509358 7.912672 29 C 4.224171 7.477084 9.611427 3.509702 6.841997 30 C 5.069768 8.601012 10.653787 2.595168 7.923356 31 C 6.470883 9.732162 11.800579 1.160012 9.244886 32 H 3.327988 4.960924 5.978873 10.940284 2.140712 33 H 2.964886 2.720524 4.198850 9.370319 2.164795 34 H 3.992216 3.305066 3.917076 10.999705 2.197761 35 H 2.808715 5.334820 7.110635 9.347829 2.830129 36 H 4.068722 5.512473 6.830423 11.092174 2.771375 37 H 3.274927 6.411614 7.883670 10.194397 3.500355 38 H 3.769811 1.992221 4.082005 9.654141 1.934946 39 H 5.247359 3.538586 4.824844 11.464479 2.713655 40 H 7.577938 5.923280 5.389237 15.027900 4.725701 41 H 7.554950 5.217145 5.567837 13.930181 4.711450 42 H 6.376077 3.227751 2.152911 12.899078 3.925112 43 H 3.356780 7.350606 8.733156 7.730566 5.807935 44 H 7.162089 2.101104 2.150446 12.003085 4.923933 45 H 4.091017 8.431490 10.132228 5.633758 7.126285 46 H 2.472864 5.647981 7.819016 5.649815 4.745289 47 H 5.836531 9.803142 11.670671 3.492225 8.900456 48 H 4.856593 7.561768 9.750281 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836893 4.492095 17 C 3.567530 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412577 5.890420 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860072 5.831910 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829895 2.528359 3.456516 6.032865 5.414473 22 C 3.915445 4.551715 6.182256 4.770527 2.436298 23 C 5.075605 5.073069 2.792453 5.193307 6.529554 24 C 4.941178 5.524743 7.021464 5.352905 3.586028 25 C 5.612396 3.475239 4.082853 6.531306 6.171834 26 C 6.160100 6.704163 8.326896 6.588555 4.722486 27 C 5.226342 5.711827 7.009544 5.442689 4.126749 28 C 7.354072 7.818022 9.424771 7.674227 5.972526 29 C 6.587741 6.982327 8.278099 6.710589 5.511432 30 C 7.538601 7.939898 9.404351 7.728037 6.302940 31 C 8.919309 9.263602 10.706120 9.042039 7.720027 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073249 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781112 3.754933 39 H 3.755497 3.879912 2.130493 3.635174 4.939398 40 H 5.160320 5.068085 3.424301 5.640285 6.474513 41 H 5.626254 5.705571 3.422498 5.392882 7.024644 42 H 4.988224 2.864107 3.753012 6.272142 5.569779 43 H 4.950271 5.422286 7.181831 5.813753 3.495924 44 H 6.467464 4.458351 4.880813 7.254572 7.021085 45 H 6.338478 6.921601 8.607568 6.861606 4.845859 46 H 4.583631 5.064777 6.148612 4.728536 3.726975 47 H 8.289280 8.743634 10.415969 8.629982 6.866001 48 H 7.054995 7.381935 8.513974 7.065267 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796948 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145795 6.840040 4.232419 4.778885 22 C 6.655883 7.280910 1.367531 8.011363 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770103 1.475710 9.254450 9.142932 25 C 4.685399 4.171397 7.312135 5.296748 4.834332 26 C 9.124472 9.134622 2.509990 10.489725 10.501861 27 C 8.074411 7.529739 2.484105 9.380814 8.907817 28 C 10.313891 10.123488 3.780463 11.671819 11.503572 29 C 9.393277 8.695336 3.763726 10.681448 10.061747 30 C 10.435630 9.928699 4.269673 11.760288 11.305886 31 C 11.783406 11.148100 5.704807 13.093040 12.514814 32 H 2.751405 3.851868 4.310040 3.981763 4.822133 33 H 4.138312 4.472210 3.620807 5.461272 5.724144 34 H 2.923600 4.159664 4.700333 4.202384 5.157160 35 H 4.563386 3.834230 4.110419 5.585218 4.990107 36 H 3.374208 3.007347 5.356601 4.161289 3.855840 37 H 4.556241 4.632463 4.321514 5.524831 5.586085 38 H 3.997424 2.871701 4.913507 5.045311 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414563 4.632635 7.091801 4.060823 5.146067 43 H 7.573217 8.317968 2.212405 8.918446 9.575401 44 H 5.569862 4.710404 8.037831 6.064809 5.264541 45 H 9.262245 9.535611 2.740301 10.628133 10.875714 46 H 7.297631 6.559058 2.673466 8.561854 7.928766 47 H 11.253151 11.158435 4.654718 12.618741 12.536240 48 H 9.718697 8.766115 4.630886 10.953009 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793276 8.844621 0.000000 24 C 7.844311 2.537824 9.783698 0.000000 25 C 2.091393 7.716381 5.337614 8.016574 0.000000 26 C 8.970030 3.031379 11.090907 1.400558 9.219896 27 C 7.913491 3.763513 9.722090 1.400302 7.723981 28 C 10.000739 4.411473 12.189549 2.421720 10.039202 29 C 9.061498 4.946475 10.952493 2.422072 8.679520 30 C 10.042868 5.207786 12.128157 2.794146 9.795106 31 C 11.275002 6.618960 13.399874 4.229302 10.875873 32 H 4.832794 4.220995 4.847036 5.694016 5.970495 33 H 3.238776 3.841951 6.110399 4.619028 3.884618 34 H 2.644441 4.520559 5.145933 5.959130 4.136297 35 H 6.343655 4.880917 5.734594 4.919092 6.513713 36 H 6.019735 5.791724 4.337013 6.413595 6.495821 37 H 6.910559 4.656838 5.955432 5.393355 7.551927 38 H 3.704337 5.656421 5.086936 5.589527 3.183996 39 H 4.594707 7.261947 3.369083 7.390194 4.181227 40 H 4.723390 8.516579 2.161418 9.974077 6.027771 41 H 5.582916 9.420941 2.144300 9.812207 5.307572 42 H 1.080323 6.936735 4.875451 8.215142 3.150750 43 H 7.627747 1.079889 9.814907 2.942623 8.521001 44 H 3.135670 8.553266 5.900994 8.606401 1.080418 45 H 9.185494 2.744346 11.344479 2.162237 9.660126 46 H 7.223695 4.025711 8.807942 2.146646 6.914989 47 H 10.900825 5.074523 13.184996 3.404342 11.001724 48 H 9.328959 5.884774 11.093803 3.405026 8.709099 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073705 7.528162 8.391180 33 H 5.758971 4.830485 6.833911 6.069227 6.967598 34 H 7.025225 6.364650 8.232667 7.674847 8.519493 35 H 6.212844 4.763084 7.164319 5.943675 7.049494 36 H 7.669941 6.423720 8.739153 7.662459 8.737025 37 H 6.492262 5.654875 7.606774 6.901489 7.786382 38 H 6.949005 5.179101 7.790949 6.255655 7.490800 39 H 8.783238 6.971789 9.664342 8.044712 9.337183 40 H 11.151328 10.208018 12.382156 11.535915 12.559334 41 H 11.193957 9.449616 12.122892 10.524909 11.819769 42 H 9.272521 8.450282 10.385381 9.655870 10.560173 43 H 2.929255 4.299329 4.257652 5.299991 5.282688 44 H 9.813504 8.163251 10.525543 8.999715 10.154577 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282070 3.310855 0.000000 34 H 9.883850 2.593218 1.778188 0.000000 35 H 8.298832 3.058448 4.284853 4.731616 0.000000 36 H 10.024755 2.492396 4.744209 4.530218 1.775857 37 H 9.105258 2.474202 4.898340 4.856636 1.774408 38 H 8.657920 4.034870 2.573320 3.479222 3.482202 39 H 10.487603 4.308080 4.508497 4.616912 3.521167 40 H 13.918804 4.511530 6.141417 4.677857 6.460462 41 H 12.965126 5.798284 6.571212 6.156883 5.546330 42 H 11.840524 4.756651 3.631757 2.540476 6.742611 43 H 6.622563 5.156267 4.672194 5.294768 5.939024 44 H 11.140199 6.907514 4.774928 5.187968 7.120482 45 H 4.583584 6.827930 6.013187 7.077864 6.645001 46 H 4.597191 5.590505 4.285698 5.829759 3.961761 47 H 2.675920 8.947396 7.748286 9.090559 8.164316 48 H 2.675821 8.060439 6.520141 8.177945 6.189055 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154561 4.693016 2.392688 0.000000 40 H 4.968637 6.177921 6.022879 4.948371 0.000000 41 H 4.521352 6.287885 4.732907 2.493789 4.298143 42 H 6.245745 7.042994 4.521807 5.253119 4.320208 43 H 6.830257 5.623413 6.644900 8.319739 9.356413 44 H 7.183595 8.308030 3.707794 4.555661 6.826789 45 H 7.949656 6.654812 7.500703 9.294887 11.201958 46 H 5.632574 5.100784 4.220675 5.945024 9.441372 47 H 9.706946 8.492600 8.837142 10.725139 13.291808 48 H 7.933051 7.349321 6.311232 8.010019 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464138 7.607843 0.000000 44 H 5.538039 4.166697 9.360871 0.000000 45 H 11.637431 9.366110 2.295016 10.335477 0.000000 46 H 8.426566 7.829744 4.766121 7.324140 4.295011 47 H 13.175870 11.238859 4.714299 11.498345 2.454710 48 H 10.460499 10.016871 6.315924 8.906100 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554865998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133721072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000590 -0.000003552 -0.000002364 2 9 0.000000398 -0.000002314 -0.000000421 3 9 -0.000000369 0.000002045 0.000000492 4 8 -0.000000277 0.000001742 0.000000637 5 7 0.000000262 -0.000000793 0.000003236 6 7 0.000000107 -0.000000446 -0.000001689 7 7 0.000000003 0.000000648 0.000004469 8 7 0.000000090 -0.000000723 0.000005762 9 7 -0.000000377 0.000001919 -0.000000594 10 6 -0.000000092 0.000000202 0.000000211 11 6 0.000000037 -0.000000389 -0.000001810 12 6 0.000000224 -0.000001270 0.000001543 13 6 -0.000000135 0.000000668 0.000000254 14 6 -0.000000284 0.000001174 -0.000003122 15 6 0.000000088 -0.000001243 -0.000001833 16 6 0.000000163 -0.000000584 -0.000000018 17 6 -0.000000402 0.000002466 0.000000645 18 6 0.000000330 -0.000001543 -0.000001782 19 6 0.000000028 -0.000000186 0.000000049 20 6 -0.000000504 0.000002945 0.000000692 21 6 0.000000491 -0.000001906 0.000004305 22 6 0.000000532 -0.000003273 -0.000002259 23 6 -0.000000278 0.000001606 0.000000419 24 6 0.000000079 -0.000000828 -0.000001612 25 6 0.000000160 0.000000520 0.000005547 26 6 0.000000200 -0.000001772 -0.000002107 27 6 -0.000000182 0.000000851 -0.000000773 28 6 0.000000154 -0.000001126 -0.000001757 29 6 -0.000000371 0.000001616 -0.000000652 30 6 -0.000000169 0.000000593 -0.000001060 31 6 -0.000000140 0.000001434 -0.000000895 32 1 0.000000202 -0.000001423 -0.000002199 33 1 0.000000291 -0.000001521 0.000001641 34 1 0.000000499 -0.000002615 0.000001104 35 1 -0.000000451 0.000002213 -0.000002773 36 1 -0.000000383 0.000001775 -0.000003097 37 1 -0.000000219 0.000000707 -0.000004518 38 1 -0.000000259 0.000001821 0.000001954 39 1 -0.000000612 0.000003465 0.000000831 40 1 0.000000205 -0.000001198 -0.000000173 41 1 -0.000000745 0.000004314 0.000000990 42 1 0.000000558 -0.000002909 0.000003837 43 1 0.000000723 -0.000004449 -0.000002381 44 1 -0.000000171 0.000001690 0.000006699 45 1 0.000000507 -0.000003104 -0.000002682 46 1 -0.000000294 0.000001666 -0.000000493 47 1 0.000000299 -0.000001853 -0.000002216 48 1 -0.000000506 0.000002945 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000062 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 92 118 DE= -4.09D-12 DEPred=-2.79D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00296 0.00325 0.00470 0.00516 0.00714 Eigenvalues --- 0.00868 0.00913 0.01293 0.01531 0.01630 Eigenvalues --- 0.01727 0.01878 0.01955 0.02085 0.02104 Eigenvalues --- 0.02150 0.02165 0.02180 0.02199 0.02202 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02270 Eigenvalues --- 0.02276 0.02285 0.02318 0.02402 0.02500 Eigenvalues --- 0.02523 0.02694 0.02940 0.03707 0.03953 Eigenvalues --- 0.05013 0.05284 0.05323 0.05498 0.05611 Eigenvalues --- 0.05692 0.06096 0.06439 0.06546 0.07220 Eigenvalues --- 0.07775 0.08152 0.08582 0.09340 0.12323 Eigenvalues --- 0.14620 0.15313 0.15503 0.15914 0.15969 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16020 Eigenvalues --- 0.16047 0.16095 0.16161 0.16476 0.17152 Eigenvalues --- 0.17794 0.19914 0.21630 0.21986 0.22218 Eigenvalues --- 0.22835 0.23090 0.23267 0.24001 0.24140 Eigenvalues --- 0.24283 0.24723 0.24903 0.25018 0.25414 Eigenvalues --- 0.25543 0.25802 0.26200 0.26767 0.27812 Eigenvalues --- 0.28993 0.29206 0.29944 0.30989 0.32194 Eigenvalues --- 0.32664 0.32826 0.33869 0.34510 0.34539 Eigenvalues --- 0.34574 0.34665 0.34786 0.35015 0.35147 Eigenvalues --- 0.35489 0.35493 0.35497 0.35634 0.35660 Eigenvalues --- 0.35747 0.35797 0.36011 0.36073 0.36298 Eigenvalues --- 0.36518 0.40441 0.41692 0.42066 0.42683 Eigenvalues --- 0.43085 0.43508 0.44138 0.45814 0.46114 Eigenvalues --- 0.46522 0.46888 0.47582 0.47709 0.47932 Eigenvalues --- 0.48127 0.49029 0.49415 0.50449 0.52192 Eigenvalues --- 0.52451 0.53503 0.55315 0.56452 0.61557 Eigenvalues --- 0.64334 0.65714 1.28451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.76920241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95991862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 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0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 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 0.000033 0.000004 NO Predicted change in Energy=-2.678120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763647 -1.700252 2.596333 2 9 0 -3.549664 -1.002030 1.765905 3 9 0 -6.991680 -0.957363 -1.399755 4 8 0 -0.814808 0.237209 -1.265018 5 7 0 -2.120132 2.019278 0.700947 6 7 0 1.556029 -1.052311 0.249756 7 7 0 -1.849539 2.725951 -0.421243 8 7 0 -3.659766 3.572181 0.623201 9 7 0 8.634002 0.988709 -1.670991 10 6 0 -1.514325 -0.222066 -0.134150 11 6 0 -0.878574 -1.580375 0.289271 12 6 0 -1.368077 0.817736 1.004637 13 6 0 -2.998789 -0.433049 -0.467716 14 6 0 -0.819048 -2.561655 -0.885892 15 6 0 0.489755 -1.407727 0.898008 16 6 0 -3.943012 -0.807287 0.486947 17 6 0 -3.470911 -0.246506 -1.766912 18 6 0 2.659378 -0.983845 1.074638 19 6 0 -5.286033 -0.989804 0.207501 20 6 0 -4.810002 -0.418945 -2.100427 21 6 0 -3.204901 2.529800 1.300456 22 6 0 2.418033 -1.299636 2.383137 23 6 0 -5.695226 -0.787697 -1.101160 24 6 0 3.954504 -0.573914 0.498159 25 6 0 -2.799935 3.644696 -0.422023 26 6 0 5.152639 -0.726673 1.207171 27 6 0 3.991165 -0.017156 -0.786178 28 6 0 6.358198 -0.324395 0.655394 29 6 0 5.191300 0.386625 -1.349579 30 6 0 6.380426 0.235341 -0.627570 31 6 0 7.626716 0.651693 -1.204703 32 1 0 -1.529835 -1.997148 1.062299 33 1 0 -0.314056 1.082047 1.108823 34 1 0 -1.736555 0.429511 1.953005 35 1 0 -0.160760 -2.178896 -1.666566 36 1 0 -1.815324 -2.714722 -1.307430 37 1 0 -0.436282 -3.526728 -0.545870 38 1 0 -1.013349 1.183876 -1.365561 39 1 0 -2.758259 0.035249 -2.532139 40 1 0 -5.982867 -1.277212 0.984353 41 1 0 -5.163839 -0.271696 -3.113471 42 1 0 -3.614436 2.120723 2.212616 43 1 0 3.102983 -1.306405 3.217978 44 1 0 -2.867356 4.390616 -1.200715 45 1 0 5.153024 -1.174048 2.194820 46 1 0 3.064989 0.097246 -1.336616 47 1 0 7.281096 -0.447479 1.210440 48 1 0 5.211054 0.819350 -2.343337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755895 4.676631 0.000000 4 O 4.599490 4.266338 6.292766 0.000000 5 N 5.073812 3.507991 6.083200 2.957136 0.000000 6 N 2.560102 5.326288 8.705931 3.094878 4.811693 7 N 5.960350 4.644554 6.400462 2.824262 1.353484 8 N 7.159496 4.716068 5.975850 4.772964 2.188156 9 N 9.347891 12.814719 15.748737 9.487338 11.060721 10 C 3.850939 2.891567 5.669553 1.406811 2.467389 11 C 2.834395 3.106389 6.372678 2.392382 3.829941 12 C 3.663060 2.941156 6.368437 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920820 4.113481 6.398374 2.824428 5.019544 15 C 1.744963 4.151476 7.839287 3.014362 4.312158 16 C 5.234456 1.352176 3.588391 3.734436 3.370187 17 C 6.251621 3.613560 3.610532 2.746044 3.612300 18 C 2.534284 6.247431 9.963245 4.362904 5.657041 19 C 6.542926 2.333184 2.343834 4.864742 4.395565 20 C 7.400463 4.108158 2.353839 4.134007 4.585632 21 C 5.943233 3.579012 5.813015 4.189293 1.340436 22 C 1.715500 6.006910 10.147420 5.110987 5.868551 23 C 7.498083 3.587400 1.341171 4.989565 4.889580 24 C 3.981525 7.622532 11.116117 5.149082 6.608098 25 C 7.097751 5.190490 6.301241 4.032659 2.089301 26 C 4.705409 8.724568 12.423114 6.530790 7.790360 27 C 4.969011 8.021672 11.040080 4.836463 6.611093 28 C 6.079410 9.992906 13.521965 7.446838 8.796417 29 C 6.287240 9.382913 12.256991 6.008562 7.767061 30 C 6.759310 10.289145 13.447380 7.223416 8.786744 31 C 8.190314 11.682072 14.707979 8.451910 10.025111 32 H 2.775152 2.359032 6.080676 3.304545 4.075623 33 H 3.333965 3.904395 7.419085 2.568973 2.075253 34 H 3.346755 2.317688 6.385982 3.352949 2.059646 35 H 4.388159 4.965032 6.944408 2.535071 5.202780 36 H 4.787443 3.922581 5.467312 3.117167 5.151431 37 H 3.827438 4.627263 7.092532 3.850673 5.928582 38 H 5.212726 4.584447 6.350316 0.972474 2.488638 39 H 6.458871 4.491710 4.493266 2.328816 3.846611 40 H 6.949309 2.570413 2.608444 5.836263 5.086048 41 H 8.353306 5.191075 2.597685 4.752876 5.390964 42 H 5.823632 3.155206 5.824913 4.845562 2.127999 43 H 2.452357 6.816075 11.106193 6.150535 6.684051 44 H 8.043657 6.192496 6.756519 4.633343 3.130160 45 H 4.439002 8.714950 12.667351 7.041104 8.082560 46 H 4.898496 7.388348 10.112013 3.882982 5.893331 47 H 6.779918 10.859164 14.518445 8.493548 9.732808 48 H 7.108317 9.846496 12.367449 6.149202 8.028311 6 7 8 9 10 6 N 0.000000 7 N 5.130633 0.000000 8 N 6.980680 2.254749 0.000000 9 N 7.612669 10.699743 12.770057 0.000000 10 C 3.203712 2.980871 4.424116 10.335202 0.000000 11 C 2.491527 4.471247 5.864757 10.046488 1.558355 12 C 3.552086 2.430272 3.603373 10.355182 1.549004 13 C 4.652378 3.361877 4.203434 11.780963 1.536038 14 C 3.034602 5.407086 6.926108 10.128259 2.553860 15 C 1.297494 4.929504 6.487952 8.869690 2.547054 16 C 5.509605 4.206092 4.390733 12.886566 2.574251 17 C 5.475984 3.643511 4.508956 12.168150 2.548477 18 C 1.379310 6.027485 7.803381 6.864807 4.411494 19 C 6.842478 5.100161 4.860993 14.184872 3.864185 20 C 6.815487 4.634045 4.966918 13.524316 3.842719 21 C 6.049954 2.199939 1.323682 12.303011 3.533965 22 C 2.314203 6.502466 7.985713 7.765999 4.791799 23 C 7.380765 5.253315 5.111268 14.450159 4.328392 24 C 2.458302 6.739534 8.670803 5.389314 5.516494 25 C 6.441086 1.321873 1.355382 11.804622 4.085035 26 C 3.736079 7.975139 9.822405 4.831795 6.819251 27 C 2.841583 6.463098 8.567755 4.832245 5.547752 28 C 4.873933 8.822171 10.749137 3.509358 7.912678 29 C 4.224169 7.477142 9.611503 3.509702 6.842016 30 C 5.069768 8.601048 10.653843 2.595168 7.923369 31 C 6.470883 9.732202 11.800642 1.160012 9.244900 32 H 3.327988 4.960924 5.978866 10.940283 2.140712 33 H 2.964911 2.720520 4.198853 9.370369 2.164795 34 H 3.992238 3.305066 3.917077 10.999751 2.197762 35 H 2.808710 5.334822 7.110623 9.347812 2.830128 36 H 4.068718 5.512478 6.830406 11.092159 2.771375 37 H 3.274915 6.411616 7.883659 10.194367 3.500355 38 H 3.769812 1.992221 4.081996 9.654158 1.934947 39 H 5.247362 3.538577 4.824808 11.464478 2.713656 40 H 7.577940 5.923295 5.389234 15.027911 4.725701 41 H 7.554951 5.217141 5.567795 13.930175 4.711450 42 H 6.376101 3.227751 2.152911 12.899150 3.925102 43 H 3.356780 7.350598 8.733169 7.730571 5.807934 44 H 7.162098 2.101104 2.150446 12.003140 4.923929 45 H 4.091022 8.431469 10.132223 5.633757 7.126284 46 H 2.472856 5.648060 7.819104 5.649815 4.745314 47 H 5.836534 9.803139 11.670689 3.492225 8.900459 48 H 4.856588 7.561848 9.750378 3.492464 7.155123 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910986 3.075240 0.000000 15 C 1.507546 2.900964 3.871065 2.495359 0.000000 16 C 3.166626 3.088526 1.393913 3.836879 4.492096 17 C 3.567535 3.638132 1.394850 3.628840 4.912953 18 C 3.672840 4.412595 5.890424 4.293322 2.217687 19 C 4.447601 4.387824 2.448954 4.860059 5.831911 20 C 4.745071 4.797671 2.438531 4.689777 6.168932 21 C 4.829890 2.528358 3.456500 6.032854 5.414478 22 C 3.915445 4.551720 6.182257 4.770528 2.436298 23 C 5.075605 5.073068 2.792453 5.193301 6.529556 24 C 4.941178 5.524769 7.021470 5.352897 3.586029 25 C 5.612392 3.475238 4.082847 6.531300 6.171833 26 C 6.160104 6.704174 8.326899 6.588559 4.722488 27 C 5.226338 5.711877 7.009554 5.442662 4.126747 28 C 7.354074 7.818041 9.424776 7.674227 5.972528 29 C 6.587738 6.982379 8.278110 6.710562 5.511430 30 C 7.538601 7.939935 9.404359 7.728023 6.302940 31 C 8.919308 9.263642 10.706129 9.042023 7.720027 32 H 1.093349 2.820118 2.635371 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184551 2.624791 34 H 2.746595 1.088989 2.863064 4.224716 3.073259 35 H 2.167668 4.191986 3.541134 1.090550 2.755887 36 H 2.171105 4.245462 2.704023 1.092561 3.447548 37 H 2.163648 4.706026 4.017885 1.092471 2.726261 38 H 3.224549 2.424403 2.713401 3.781116 3.754926 39 H 3.755504 3.879907 2.130493 3.635186 4.939401 40 H 5.160315 5.068087 3.424301 5.640269 6.474514 41 H 5.626259 5.705566 3.422498 5.392886 7.024646 42 H 4.988218 2.864108 3.752992 6.272128 5.569787 43 H 4.950271 5.422290 7.181833 5.813753 3.495924 44 H 6.467460 4.458350 4.880810 7.254567 7.021083 45 H 6.338485 6.921596 8.607569 6.861624 4.845864 46 H 4.583625 5.064844 6.148627 4.728494 3.726971 47 H 8.289284 8.743644 10.415972 8.629988 6.866003 48 H 7.054990 7.381998 8.513988 7.065230 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630846 6.796949 0.000000 19 C 1.383874 2.783068 7.992591 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513226 4.145768 6.840064 4.232407 4.778855 22 C 6.655888 7.280910 1.367531 8.011368 8.551167 23 C 2.364894 2.384049 8.635507 1.385959 1.384967 24 C 7.900971 7.770104 1.475710 9.254456 9.142933 25 C 4.685404 4.171378 7.312147 5.296751 4.834314 26 C 9.124477 9.134623 2.509990 10.489730 10.501862 27 C 8.074424 7.529742 2.484106 9.380823 8.907818 28 C 10.313898 10.123488 3.780464 11.671824 11.503572 29 C 9.393291 8.695339 3.763727 10.681458 10.061747 30 C 10.435640 9.928701 4.269674 11.760296 11.305886 31 C 11.783417 11.148102 5.704807 13.093048 12.514813 32 H 2.751404 3.851877 4.310040 3.981764 4.822142 33 H 4.138313 4.472207 3.620827 5.461273 5.724141 34 H 2.923602 4.159660 4.700355 4.202383 5.157156 35 H 4.563372 3.834227 4.110417 5.585202 4.990101 36 H 3.374189 3.007354 5.356598 4.161271 3.855843 37 H 4.556230 4.632469 4.321506 5.524820 5.586089 38 H 3.997429 2.871704 4.913503 5.045318 4.186124 39 H 3.350879 1.082974 6.587730 3.866006 2.145301 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414547 4.632603 7.091832 4.060800 5.146030 43 H 7.573222 8.317968 2.212405 8.918453 9.575403 44 H 5.569868 4.710388 8.037839 6.064815 5.264525 45 H 9.262247 9.535613 2.740302 10.628136 10.875716 46 H 7.297647 6.559063 2.673466 8.561866 7.928767 47 H 11.253156 11.158435 4.654719 12.618745 12.536240 48 H 9.718713 8.766118 4.630887 10.953020 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888699 0.000000 23 C 4.793252 8.844625 0.000000 24 C 7.844348 2.537825 9.783701 0.000000 25 C 2.091393 7.716381 5.337607 8.016598 0.000000 26 C 8.970050 3.031377 11.090910 1.400558 9.219901 27 C 7.913558 3.763517 9.722094 1.400302 7.724042 28 C 10.000770 4.411472 12.189551 2.421720 10.039219 29 C 9.061572 4.946478 10.952497 2.422072 8.679587 30 C 10.042924 5.207789 12.128160 2.794147 9.795151 31 C 11.275063 6.618962 13.399877 4.229302 10.875924 32 H 4.832787 4.220995 4.847041 5.694016 5.970492 33 H 3.238781 3.841953 6.110398 4.619060 3.884618 34 H 2.644442 4.520572 5.145930 5.959160 4.136297 35 H 6.343645 4.880919 5.734581 4.919085 6.513706 36 H 6.019718 5.791724 4.337004 6.413589 6.495815 37 H 6.910551 4.656838 5.955428 5.393339 7.551922 38 H 3.704330 5.656408 5.086942 5.589529 3.183990 39 H 4.594677 7.261946 3.369083 7.390194 4.181200 40 H 4.723384 8.516586 2.161418 9.974084 6.027780 41 H 5.582882 9.420942 2.144300 9.812205 5.307548 42 H 1.080323 6.936758 4.875418 8.215185 3.150750 43 H 7.627763 1.079889 9.814912 2.942625 8.521001 44 H 3.135670 8.553262 5.900990 8.606422 1.080418 45 H 9.185494 2.744341 11.344482 2.162237 9.660110 46 H 7.223780 4.025717 8.807947 2.146646 6.915072 47 H 10.900846 5.074522 13.184998 3.404343 11.001728 48 H 9.329050 5.884779 11.093806 3.405026 8.709190 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149689 8.073707 7.528159 8.391179 33 H 5.758984 4.830549 6.833934 6.069291 6.967643 34 H 7.025242 6.364701 8.232691 7.674899 8.519534 35 H 6.212852 4.763055 7.164321 5.943646 7.049480 36 H 7.669945 6.423697 8.739153 7.662435 8.737013 37 H 6.492264 5.654833 7.606769 6.901446 7.786356 38 H 6.948997 5.179124 7.790947 6.255680 7.490812 39 H 8.783238 6.971789 9.664341 8.044712 9.337182 40 H 11.151333 10.208028 12.382163 11.535926 12.559344 41 H 11.193957 9.449613 12.122890 10.524904 11.819765 42 H 9.272549 8.450352 10.385421 9.655946 10.560235 43 H 2.929252 4.299337 4.257652 5.299999 5.282693 44 H 9.813505 8.163308 10.525555 8.999780 10.154618 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282118 3.310850 0.000000 34 H 9.883893 2.593215 1.778188 0.000000 35 H 8.298816 3.058448 4.284861 4.731619 0.000000 36 H 10.024741 2.492395 4.744211 4.530214 1.775857 37 H 9.105230 2.474203 4.898342 4.856636 1.774408 38 H 8.657935 4.034870 2.573316 3.479221 3.482204 39 H 10.487602 4.308091 4.508494 4.616908 3.521172 40 H 13.918815 4.511527 6.141418 4.677858 6.460444 41 H 12.965120 5.798294 6.571208 6.156878 5.546327 42 H 11.840592 4.756642 3.631764 2.540478 6.742599 43 H 6.622569 5.156267 4.672194 5.294780 5.939026 44 H 11.140248 6.907512 4.774927 5.187968 7.120475 45 H 4.583584 6.827936 6.013179 7.077866 6.645023 46 H 4.597191 5.590500 4.285785 5.829824 3.961711 47 H 2.675920 8.947398 7.748297 9.090575 8.164325 48 H 2.675821 8.060434 6.520219 8.178008 6.189013 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980654 4.816087 0.000000 39 H 3.154581 4.693029 2.392688 0.000000 40 H 4.968613 6.177905 6.022886 4.948371 0.000000 41 H 4.521361 6.287893 4.732911 2.493788 4.298143 42 H 6.245722 7.042983 4.521800 5.253088 4.320191 43 H 6.830258 5.623414 6.644887 8.319738 9.356421 44 H 7.183591 8.308025 3.707788 4.555635 6.826800 45 H 7.949673 6.654835 7.500685 9.294888 11.201962 46 H 5.632537 5.100722 4.220717 5.945026 9.441385 47 H 9.706952 8.492604 8.837133 10.725137 13.291813 48 H 7.933017 7.349264 6.311270 8.010019 11.864778 41 42 43 44 45 41 H 0.000000 42 H 6.040821 0.000000 43 H 10.464139 7.607869 0.000000 44 H 5.538016 4.166698 9.360868 0.000000 45 H 11.637433 9.366119 2.295003 10.335455 0.000000 46 H 8.426562 7.829829 4.766131 7.324221 4.295011 47 H 13.175869 11.238889 4.714296 11.498344 2.454709 48 H 10.460492 10.016963 6.315933 8.906191 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833844 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550055466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128910360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2399 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000545 -0.000003501 -0.000002271 2 9 0.000000387 -0.000002307 -0.000000301 3 9 -0.000000243 0.000002053 0.000000531 4 8 -0.000000318 0.000001574 0.000000688 5 7 0.000000225 -0.000001169 0.000003301 6 7 -0.000000026 -0.000000415 -0.000001687 7 7 0.000000002 0.000000551 0.000004012 8 7 0.000000397 -0.000000903 0.000005791 9 7 -0.000000353 0.000002005 -0.000000635 10 6 0.000000088 0.000000233 0.000000065 11 6 0.000000035 -0.000000444 -0.000001736 12 6 0.000000363 -0.000001396 0.000001598 13 6 -0.000000063 0.000000727 0.000000209 14 6 -0.000000260 0.000001172 -0.000003170 15 6 0.000000320 -0.000001263 -0.000001985 16 6 -0.000000072 -0.000000571 -0.000000010 17 6 -0.000000457 0.000002437 0.000000588 18 6 0.000000026 -0.000001610 -0.000001945 19 6 0.000000133 -0.000000146 0.000000120 20 6 -0.000000496 0.000002922 0.000000743 21 6 0.000000254 -0.000001324 0.000004318 22 6 0.000000540 -0.000003342 -0.000002092 23 6 -0.000000385 0.000001638 0.000000318 24 6 0.000000177 -0.000000755 -0.000001536 25 6 -0.000000150 0.000000769 0.000005885 26 6 0.000000408 -0.000001884 -0.000002040 27 6 -0.000000157 0.000001030 -0.000001007 28 6 0.000000177 -0.000001081 -0.000001848 29 6 -0.000000290 0.000001632 -0.000000577 30 6 -0.000000157 0.000000659 -0.000001121 31 6 -0.000000350 0.000001257 -0.000000730 32 1 0.000000215 -0.000001383 -0.000002216 33 1 0.000000326 -0.000001508 0.000001685 34 1 0.000000464 -0.000002630 0.000001119 35 1 -0.000000446 0.000002212 -0.000002778 36 1 -0.000000363 0.000001778 -0.000003084 37 1 -0.000000234 0.000000731 -0.000004513 38 1 -0.000000339 0.000001832 0.000001974 39 1 -0.000000564 0.000003440 0.000000815 40 1 0.000000192 -0.000001175 -0.000000175 41 1 -0.000000743 0.000004290 0.000000977 42 1 0.000000646 -0.000002910 0.000003782 43 1 0.000000766 -0.000004436 -0.000002369 44 1 -0.000000121 0.000001621 0.000006715 45 1 0.000000483 -0.000003168 -0.000002702 46 1 -0.000000318 0.000001670 -0.000000469 47 1 0.000000274 -0.000001890 -0.000002224 48 1 -0.000000541 0.000002977 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000056 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 92 119 DE= 3.87D-11 DEPred=-2.68D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00235 0.00319 0.00461 0.00524 0.00703 Eigenvalues --- 0.00862 0.00911 0.01329 0.01531 0.01631 Eigenvalues --- 0.01730 0.01879 0.01957 0.02089 0.02105 Eigenvalues --- 0.02150 0.02165 0.02183 0.02199 0.02202 Eigenvalues --- 0.02211 0.02223 0.02228 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02318 0.02403 0.02500 Eigenvalues --- 0.02523 0.02702 0.02942 0.03673 0.03955 Eigenvalues --- 0.05011 0.05291 0.05323 0.05504 0.05611 Eigenvalues --- 0.05693 0.06099 0.06443 0.06558 0.07220 Eigenvalues --- 0.07789 0.08158 0.08589 0.09343 0.12325 Eigenvalues --- 0.14660 0.15353 0.15560 0.15926 0.15969 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16021 Eigenvalues --- 0.16047 0.16104 0.16170 0.16507 0.17154 Eigenvalues --- 0.17789 0.19913 0.21651 0.21985 0.22245 Eigenvalues --- 0.22834 0.23096 0.23301 0.23992 0.24140 Eigenvalues --- 0.24361 0.24763 0.24904 0.25027 0.25418 Eigenvalues --- 0.25557 0.25836 0.26206 0.26754 0.27868 Eigenvalues --- 0.28979 0.29210 0.29960 0.31135 0.32255 Eigenvalues --- 0.32674 0.32954 0.33923 0.34514 0.34540 Eigenvalues --- 0.34618 0.34665 0.34796 0.35089 0.35147 Eigenvalues --- 0.35489 0.35494 0.35507 0.35635 0.35672 Eigenvalues --- 0.35763 0.35797 0.36013 0.36073 0.36296 Eigenvalues --- 0.36549 0.40506 0.41777 0.42080 0.42680 Eigenvalues --- 0.43118 0.43532 0.44355 0.45970 0.46457 Eigenvalues --- 0.46573 0.46888 0.47571 0.47741 0.48066 Eigenvalues --- 0.48120 0.49038 0.49625 0.50469 0.52166 Eigenvalues --- 0.52419 0.53503 0.55349 0.56469 0.61715 Eigenvalues --- 0.64333 0.65745 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.95986425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34620349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.93198 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 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2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 -0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 0.00000 0.00000 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1.20355 D48 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D49 0.06284 0.00000 0.00000 0.00000 0.00000 0.06284 D50 1.14810 0.00000 0.00000 0.00000 0.00000 1.14810 D51 -2.00008 0.00000 0.00000 0.00000 0.00000 -2.00008 D52 -0.97061 0.00000 0.00000 0.00000 0.00000 -0.97061 D53 2.16439 0.00000 0.00000 0.00000 0.00000 2.16440 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 -0.00000 -0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 -0.00000 -0.00000 -3.07146 D57 -1.07272 0.00000 0.00000 -0.00000 -0.00000 -1.07272 D58 3.10805 0.00000 0.00000 -0.00000 -0.00000 3.10805 D59 1.02045 0.00000 0.00000 -0.00000 -0.00000 1.02045 D60 -3.12423 0.00000 0.00000 -0.00000 -0.00000 -3.12423 D61 1.05654 0.00000 0.00000 -0.00000 -0.00000 1.05653 D62 -1.03106 0.00000 0.00000 -0.00000 -0.00000 -1.03106 D63 1.92983 0.00000 0.00000 0.00001 0.00001 1.92984 D64 -1.22263 0.00000 0.00000 0.00001 0.00001 -1.22261 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95978 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0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13046 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92623 0.00000 0.00000 0.00006 0.00006 -2.92618 D90 0.21697 0.00000 0.00000 0.00006 0.00006 0.21703 D91 0.22998 0.00000 0.00000 0.00006 0.00006 0.23004 D92 -2.91000 0.00000 0.00000 0.00006 0.00006 -2.90994 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02392 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.657839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700263 2.596334 2 9 0 -3.549662 -1.002006 1.765916 3 9 0 -6.991688 -0.957365 -1.399734 4 8 0 -0.814812 0.237184 -1.265034 5 7 0 -2.120118 2.019277 0.700920 6 7 0 1.556025 -1.052316 0.249757 7 7 0 -1.849529 2.725937 -0.421279 8 7 0 -3.659728 3.572204 0.623183 9 7 0 8.633990 0.988750 -1.670970 10 6 0 -1.514325 -0.222077 -0.134158 11 6 0 -0.878578 -1.580385 0.289273 12 6 0 -1.368067 0.817734 1.004619 13 6 0 -2.998791 -0.433057 -0.467715 14 6 0 -0.819055 -2.561673 -0.885883 15 6 0 0.489752 -1.407736 0.898009 16 6 0 -3.943013 -0.807277 0.486956 17 6 0 -3.470916 -0.246529 -1.766912 18 6 0 2.659374 -0.983851 1.074639 19 6 0 -5.286035 -0.989791 0.207517 20 6 0 -4.810009 -0.418966 -2.100420 21 6 0 -3.204870 2.529822 1.300442 22 6 0 2.418031 -1.299645 2.383138 23 6 0 -5.695231 -0.787701 -1.101146 24 6 0 3.954497 -0.573911 0.498163 25 6 0 -2.799911 3.644698 -0.422052 26 6 0 5.152640 -0.726731 1.207150 27 6 0 3.991149 -0.017084 -0.786145 28 6 0 6.358198 -0.324442 0.655376 29 6 0 5.191282 0.386707 -1.349541 30 6 0 6.380416 0.235364 -0.627556 31 6 0 7.626706 0.651725 -1.204686 32 1 0 -1.529840 -1.997150 1.062304 33 1 0 -0.314044 1.082042 1.108799 34 1 0 -1.736545 0.429519 1.952991 35 1 0 -0.160767 -2.178921 -1.666560 36 1 0 -1.815331 -2.714742 -1.307419 37 1 0 -0.436289 -3.526745 -0.545854 38 1 0 -1.013351 1.183851 -1.365585 39 1 0 -2.758264 0.035213 -2.532145 40 1 0 -5.982868 -1.277186 0.984375 41 1 0 -5.163849 -0.271730 -3.113465 42 1 0 -3.614398 2.120758 2.212610 43 1 0 3.102982 -1.306410 3.217977 44 1 0 -2.867332 4.390611 -1.200750 45 1 0 5.153031 -1.174163 2.194772 46 1 0 3.064967 0.097363 -1.336563 47 1 0 7.281102 -0.447573 1.210402 48 1 0 5.211030 0.819486 -2.343276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755891 4.676631 0.000000 4 O 4.599499 4.266339 6.292764 0.000000 5 N 5.073820 3.507985 6.083202 2.957136 0.000000 6 N 2.560102 5.326284 8.705930 3.094878 4.811679 7 N 5.960361 4.644548 6.400459 2.824261 1.353484 8 N 7.159501 4.716073 5.975880 4.772972 2.188155 9 N 9.347888 12.814705 15.748737 9.487334 11.060682 10 C 3.850943 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106395 6.372677 2.392383 3.829941 12 C 3.663067 2.941154 6.368438 2.407167 1.449661 13 C 5.014991 2.369867 4.133616 2.419649 2.855122 14 C 3.920816 4.113492 6.398378 2.824425 5.019543 15 C 1.744963 4.151475 7.839286 3.014366 4.312155 16 C 5.234455 1.352176 3.588391 3.734435 3.370184 17 C 6.251621 3.613561 3.610532 2.746042 3.612303 18 C 2.534284 6.247425 9.963243 4.362908 5.657029 19 C 6.542923 2.333184 2.343834 4.864741 4.395563 20 C 7.400461 4.108158 2.353839 4.134005 4.585636 21 C 5.943237 3.579016 5.813039 4.189299 1.340436 22 C 1.715500 6.006905 10.147417 5.110995 5.868551 23 C 7.498080 3.587400 1.341171 4.989563 4.889581 24 C 3.981524 7.622524 11.116115 5.149083 6.608077 25 C 7.097759 5.190490 6.301256 4.032664 2.089301 26 C 4.705410 8.724566 12.423112 6.530797 7.790368 27 C 4.969008 8.021653 11.040078 4.836451 6.611030 28 C 6.079410 9.992901 13.521964 7.446843 8.796416 29 C 6.287237 9.382894 12.256990 6.008550 7.766997 30 C 6.759308 10.289132 13.447380 7.223413 8.786710 31 C 8.190312 11.682059 14.707979 8.451906 10.025074 32 H 2.775150 2.359039 6.080672 3.304545 4.075625 33 H 3.333975 3.904392 7.419086 2.568975 2.075253 34 H 3.346761 2.317683 6.385980 3.352949 2.059646 35 H 4.388156 4.965041 6.944413 2.535067 5.202777 36 H 4.787439 3.922596 5.467318 3.117163 5.151433 37 H 3.827431 4.627276 7.092536 3.850670 5.928582 38 H 5.212737 4.584445 6.350313 0.972474 2.488637 39 H 6.458871 4.491710 4.493266 2.328813 3.846616 40 H 6.949304 2.570413 2.608444 5.836262 5.086045 41 H 8.353304 5.191075 2.597684 4.752874 5.390969 42 H 5.823633 3.155215 5.824943 4.845569 2.127998 43 H 2.452358 6.816070 11.106189 6.150543 6.684051 44 H 8.043667 6.192495 6.756534 4.633349 3.130160 45 H 4.439003 8.714954 12.667347 7.041116 8.082595 46 H 4.898492 7.388322 10.112010 3.882957 5.893233 47 H 6.779919 10.859164 14.518444 8.493557 9.732824 48 H 7.108313 9.846472 12.367449 6.149183 8.028222 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980667 2.254748 0.000000 9 N 7.612669 10.699706 12.769999 0.000000 10 C 3.203707 2.980870 4.424125 10.335192 0.000000 11 C 2.491527 4.471246 5.864765 10.046490 1.558355 12 C 3.552072 2.430273 3.603374 10.355152 1.549003 13 C 4.652376 3.361874 4.203452 11.780957 1.536038 14 C 3.034607 5.407084 6.926121 10.128273 2.553860 15 C 1.297494 4.929504 6.487951 8.869690 2.547054 16 C 5.509603 4.206087 4.390747 12.886557 2.574251 17 C 5.475982 3.643512 4.508983 12.168150 2.548477 18 C 1.379310 6.027479 7.803364 6.864806 4.411491 19 C 6.842476 5.100156 4.861013 14.184866 3.864185 20 C 6.815486 4.634044 4.966951 13.524318 3.842718 21 C 6.049940 2.199939 1.323682 12.302959 3.533973 22 C 2.314203 6.502471 7.985706 7.765996 4.791800 23 C 7.380764 5.253312 5.111296 14.450158 4.328392 24 C 2.458302 6.739517 8.670774 5.389313 5.516487 25 C 6.441075 1.321873 1.355381 11.804573 4.085041 26 C 3.736074 7.975153 9.822407 4.831795 6.819252 27 C 2.841589 6.463035 8.567679 4.832245 5.547734 28 C 4.873930 8.822176 10.749127 3.509358 7.912677 29 C 4.224173 7.477078 9.611421 3.509702 6.841998 30 C 5.069768 8.601018 10.653795 2.595168 7.923360 31 C 6.470883 9.732169 11.800589 1.160012 9.244891 32 H 3.327988 4.960924 5.978876 10.940284 2.140712 33 H 2.964894 2.720523 4.198848 9.370333 2.164796 34 H 3.992225 3.305066 3.917076 10.999720 2.197761 35 H 2.808716 5.334817 7.110632 9.347829 2.830126 36 H 4.068722 5.512477 6.830426 11.092174 2.771376 37 H 3.274921 6.411614 7.883672 10.194388 3.500355 38 H 3.769810 1.992219 4.082002 9.654145 1.934947 39 H 5.247360 3.538580 4.824836 11.464480 2.713655 40 H 7.577937 5.923288 5.389250 15.027903 4.725701 41 H 7.554950 5.217143 5.567831 13.930181 4.711450 42 H 6.376085 3.227751 2.152911 12.899095 3.925112 43 H 3.356780 7.350604 8.733159 7.730564 5.807935 44 H 7.162089 2.101104 2.150446 12.003090 4.923935 45 H 4.091013 8.431509 10.132256 5.633758 7.126291 46 H 2.472869 5.647957 7.818993 5.649815 4.745285 47 H 5.836529 9.803162 11.670698 3.492225 8.900462 48 H 4.856596 7.561754 9.750266 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528143 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166628 3.088524 1.393913 3.836888 4.492095 17 C 3.567532 3.638133 1.394850 3.628839 4.912952 18 C 3.672840 4.412583 5.890421 4.293324 2.217687 19 C 4.447602 4.387823 2.448954 4.860067 5.831910 20 C 4.745069 4.797672 2.438531 4.689777 6.168931 21 C 4.829897 2.528359 3.456516 6.032865 5.414476 22 C 3.915445 4.551719 6.182257 4.770527 2.436298 23 C 5.075605 5.073068 2.792453 5.193305 6.529555 24 C 4.941178 5.524750 7.021466 5.352904 3.586028 25 C 5.612397 3.475239 4.082857 6.531307 6.171834 26 C 6.160098 6.704179 8.326899 6.588546 4.722484 27 C 5.226344 5.711826 7.009543 5.442696 4.126750 28 C 7.354070 7.818037 9.424775 7.674219 5.972524 29 C 6.587744 6.982329 8.278100 6.710594 5.511433 30 C 7.538602 7.939908 9.404354 7.728035 6.302940 31 C 8.919309 9.263613 10.706123 9.042037 7.720027 32 H 1.093349 2.820120 2.635368 2.149264 2.110250 33 H 2.842329 1.091639 3.462483 4.184549 2.624788 34 H 2.746595 1.088989 2.863062 4.224716 3.073255 35 H 2.167668 4.191982 3.541137 1.090550 2.755888 36 H 2.171105 4.245463 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092471 2.726260 38 H 3.224550 2.424403 2.713399 3.781113 3.754930 39 H 3.755500 3.879908 2.130493 3.635180 4.939399 40 H 5.160318 5.068085 3.424301 5.640279 6.474513 41 H 5.626256 5.705568 3.422498 5.392884 7.024645 42 H 4.988226 2.864108 3.753010 6.272142 5.569784 43 H 4.950271 5.422290 7.181832 5.813753 3.495925 44 H 6.467465 4.458351 4.880819 7.254573 7.021084 45 H 6.338474 6.921621 8.607571 6.861591 4.845856 46 H 4.583637 5.064766 6.148610 4.728553 3.726978 47 H 8.289277 8.743654 10.415973 8.629969 6.865999 48 H 7.054999 7.381932 8.513974 7.065278 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796948 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390730 8.135832 2.424668 0.000000 21 C 3.513239 4.145790 6.840047 4.232424 4.778880 22 C 6.655885 7.280911 1.367531 8.011364 8.551166 23 C 2.364894 2.384049 8.635505 1.385958 1.384967 24 C 7.900965 7.770103 1.475710 9.254451 9.142932 25 C 4.685409 4.171396 7.312136 5.296759 4.834333 26 C 9.124476 9.134624 2.509989 10.489728 10.501862 27 C 8.074411 7.529739 2.484105 9.380814 8.907817 28 C 10.313895 10.123489 3.780463 11.671822 11.503573 29 C 9.393278 8.695336 3.763726 10.681449 10.061747 30 C 10.435632 9.928701 4.269673 11.760291 11.305887 31 C 11.783409 11.148102 5.704807 13.093043 12.514815 32 H 2.751404 3.851872 4.310039 3.981763 4.822136 33 H 4.138312 4.472209 3.620814 5.461272 5.724142 34 H 2.923598 4.159660 4.700342 4.202381 5.157155 35 H 4.563379 3.834227 4.110421 5.585210 4.990103 36 H 3.374201 3.007353 5.356600 4.161282 3.855844 37 H 4.556239 4.632468 4.321509 5.524829 5.586088 38 H 3.997426 2.871703 4.913505 5.045314 4.186122 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414566 4.632627 7.091811 4.060823 5.146058 43 H 7.573219 8.317969 2.212404 8.918448 9.575402 44 H 5.569873 4.710406 8.037830 6.064822 5.264545 45 H 9.262249 9.535613 2.740300 10.628136 10.875714 46 H 7.297628 6.559057 2.673466 8.561853 7.928765 47 H 11.253156 11.158437 4.654718 12.618745 12.536240 48 H 9.718697 8.766115 4.630887 10.953009 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793275 8.844622 0.000000 24 C 7.844320 2.537824 9.783698 0.000000 25 C 2.091393 7.716381 5.337621 8.016576 0.000000 26 C 8.970051 3.031380 11.090909 1.400558 9.219911 27 C 7.913487 3.763511 9.722090 1.400302 7.723970 28 C 10.000760 4.411473 12.189550 2.421720 10.039217 29 C 9.061497 4.946473 10.952493 2.422072 8.679511 30 C 10.042879 5.207786 12.128158 2.794146 9.795111 31 C 11.275014 6.618959 13.399876 4.229302 10.875879 32 H 4.832796 4.220995 4.847037 5.694016 5.970498 33 H 3.238776 3.841953 6.110398 4.619037 3.884616 34 H 2.644442 4.520568 5.145928 5.959141 4.136297 35 H 6.343653 4.880920 5.734587 4.919094 6.513710 36 H 6.019735 5.791723 4.337011 6.413595 6.495825 37 H 6.910561 4.656835 5.955433 5.393348 7.551929 38 H 3.704334 5.656417 5.086939 5.589526 3.183994 39 H 4.594699 7.261947 3.369083 7.390194 4.181221 40 H 4.723397 8.516580 2.161419 9.974078 6.027785 41 H 5.582909 9.420942 2.144300 9.812207 5.307571 42 H 1.080323 6.936745 4.875446 8.215154 3.150750 43 H 7.627753 1.079889 9.814909 2.942622 8.520999 44 H 3.135670 8.553264 5.901004 8.606401 1.080418 45 H 9.185523 2.744349 11.344480 2.162237 9.660149 46 H 7.223677 4.025709 8.807942 2.146646 6.914963 47 H 10.900853 5.074525 13.184998 3.404342 11.001746 48 H 9.328949 5.884772 11.093803 3.405026 8.709081 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149695 8.073703 7.528164 8.391180 33 H 5.758990 4.830485 6.833930 6.069230 6.967610 34 H 7.025245 6.364653 8.232686 7.674851 8.519506 35 H 6.212838 4.763095 7.164313 5.943684 7.049495 36 H 7.669932 6.423729 8.739146 7.662467 8.737025 37 H 6.492244 5.654880 7.606757 6.901491 7.786373 38 H 6.949009 5.179095 7.790954 6.255651 7.490802 39 H 8.783239 6.971788 9.664343 8.044712 9.337184 40 H 11.151330 10.208017 12.382159 11.535915 12.559336 41 H 11.193957 9.449616 12.122891 10.524909 11.819769 42 H 9.272545 8.450281 10.385406 9.655872 10.560188 43 H 2.929258 4.299325 4.257654 5.299987 5.282686 44 H 9.813517 8.163237 10.525556 8.999703 10.154579 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282083 3.310852 0.000000 34 H 9.883864 2.593217 1.778188 0.000000 35 H 8.298832 3.058448 4.284856 4.731616 0.000000 36 H 10.024755 2.492395 4.744211 4.530217 1.775857 37 H 9.105249 2.474204 4.898340 4.856637 1.774408 38 H 8.657923 4.034870 2.573319 3.479221 3.482201 39 H 10.487604 4.308084 4.508496 4.616908 3.521167 40 H 13.918807 4.511528 6.141416 4.677854 6.460453 41 H 12.965126 5.798288 6.571211 6.156878 5.546327 42 H 11.840540 4.756654 3.631758 2.540477 6.742609 43 H 6.622562 5.156267 4.672195 5.294777 5.939027 44 H 11.140202 6.907517 4.774927 5.187968 7.120479 45 H 4.583585 6.827925 6.013211 7.077889 6.644989 46 H 4.597191 5.590510 4.285686 5.829753 3.961783 47 H 2.675920 8.947392 7.748309 9.090583 8.164306 48 H 2.675821 8.060443 6.520138 8.177945 6.189070 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980651 4.816085 0.000000 39 H 3.154573 4.693023 2.392687 0.000000 40 H 4.968627 6.177917 6.022882 4.948371 0.000000 41 H 4.521358 6.287890 4.732909 2.493789 4.298143 42 H 6.245743 7.042996 4.521805 5.253110 4.320212 43 H 6.830257 5.623411 6.644896 8.319739 9.356415 44 H 7.183601 8.308031 3.707792 4.555656 6.826804 45 H 7.949641 6.654786 7.500709 9.294887 11.201961 46 H 5.632592 5.100801 4.220661 5.945023 9.441370 47 H 9.706935 8.492577 8.837150 10.725140 13.291812 48 H 7.933065 7.349330 6.311225 8.010019 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040850 0.000000 43 H 10.464139 7.607854 0.000000 44 H 5.538040 4.166698 9.360868 0.000000 45 H 11.637430 9.366143 2.295025 10.335497 0.000000 46 H 8.426566 7.829730 4.766116 7.324111 4.295011 47 H 13.175870 11.238891 4.714303 11.498365 2.454711 48 H 10.460499 10.016865 6.315919 8.906078 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551842220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130697407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000634 -0.000003630 -0.000002397 2 9 0.000000393 -0.000002258 -0.000000491 3 9 -0.000000330 0.000002059 0.000000538 4 8 -0.000000093 0.000001664 0.000000650 5 7 0.000000483 -0.000000894 0.000003410 6 7 0.000000133 -0.000000326 -0.000001776 7 7 0.000000112 0.000000682 0.000004273 8 7 0.000000220 -0.000000617 0.000005950 9 7 -0.000000201 0.000002018 -0.000000671 10 6 -0.000000113 0.000000215 0.000000162 11 6 0.000000042 -0.000000470 -0.000001803 12 6 0.000000171 -0.000001305 0.000001624 13 6 -0.000000161 0.000000670 0.000000136 14 6 -0.000000278 0.000001176 -0.000003146 15 6 0.000000037 -0.000001221 -0.000001747 16 6 -0.000000079 -0.000000663 0.000000043 17 6 -0.000000345 0.000002395 0.000000714 18 6 0.000000151 -0.000001672 -0.000001947 19 6 0.000000260 -0.000000143 0.000000232 20 6 -0.000000576 0.000002925 0.000000716 21 6 0.000000277 -0.000001748 0.000004165 22 6 0.000000540 -0.000003205 -0.000002093 23 6 -0.000000358 0.000001628 0.000000246 24 6 0.000000133 -0.000000802 -0.000001573 25 6 -0.000000138 0.000000422 0.000005595 26 6 0.000000323 -0.000001847 -0.000001982 27 6 -0.000000207 0.000000897 -0.000000908 28 6 0.000000238 -0.000001088 -0.000001803 29 6 -0.000000233 0.000001669 -0.000000611 30 6 -0.000000038 0.000000670 -0.000001181 31 6 -0.000000606 0.000001249 -0.000000668 32 1 0.000000221 -0.000001380 -0.000002259 33 1 0.000000281 -0.000001531 0.000001629 34 1 0.000000535 -0.000002596 0.000001090 35 1 -0.000000446 0.000002210 -0.000002775 36 1 -0.000000358 0.000001803 -0.000003075 37 1 -0.000000246 0.000000719 -0.000004492 38 1 -0.000000307 0.000001831 0.000001939 39 1 -0.000000633 0.000003436 0.000000828 40 1 0.000000157 -0.000001190 -0.000000196 41 1 -0.000000754 0.000004307 0.000000961 42 1 0.000000643 -0.000002881 0.000003842 43 1 0.000000720 -0.000004465 -0.000002389 44 1 -0.000000117 0.000001667 0.000006690 45 1 0.000000489 -0.000003097 -0.000002740 46 1 -0.000000304 0.000001647 -0.000000473 47 1 0.000000267 -0.000001854 -0.000002214 48 1 -0.000000538 0.000002924 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006690 RMS 0.000001849 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 0.000000048 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 92 120 DE= 6.37D-12 DEPred=-2.66D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00320 0.00464 0.00524 0.00701 Eigenvalues --- 0.00861 0.00912 0.01331 0.01531 0.01633 Eigenvalues --- 0.01729 0.01878 0.01958 0.02090 0.02105 Eigenvalues --- 0.02150 0.02165 0.02184 0.02200 0.02203 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02270 Eigenvalues --- 0.02276 0.02285 0.02318 0.02403 0.02500 Eigenvalues --- 0.02523 0.02702 0.02940 0.03719 0.03955 Eigenvalues --- 0.05009 0.05293 0.05323 0.05504 0.05611 Eigenvalues --- 0.05694 0.06097 0.06444 0.06553 0.07216 Eigenvalues --- 0.07783 0.08159 0.08604 0.09342 0.12326 Eigenvalues --- 0.14661 0.15345 0.15563 0.15923 0.15969 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16022 Eigenvalues --- 0.16046 0.16104 0.16170 0.16502 0.17151 Eigenvalues --- 0.17786 0.19913 0.21650 0.21985 0.22252 Eigenvalues --- 0.22834 0.23100 0.23297 0.23990 0.24140 Eigenvalues --- 0.24353 0.24764 0.24905 0.25026 0.25417 Eigenvalues --- 0.25562 0.25839 0.26207 0.26748 0.27882 Eigenvalues --- 0.28984 0.29211 0.29960 0.31105 0.32236 Eigenvalues --- 0.32672 0.32959 0.33992 0.34514 0.34540 Eigenvalues --- 0.34627 0.34665 0.34798 0.35095 0.35147 Eigenvalues --- 0.35489 0.35495 0.35513 0.35635 0.35676 Eigenvalues --- 0.35767 0.35801 0.36012 0.36073 0.36299 Eigenvalues --- 0.36572 0.40537 0.41772 0.42086 0.42681 Eigenvalues --- 0.43123 0.43527 0.44393 0.45965 0.46407 Eigenvalues --- 0.46547 0.46889 0.47570 0.47736 0.48061 Eigenvalues --- 0.48138 0.49046 0.49586 0.50465 0.52146 Eigenvalues --- 0.52426 0.53504 0.55364 0.56463 0.61705 Eigenvalues --- 0.64340 0.65754 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.15566431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76489237D-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 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75780 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03750 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02780 0.00000 0.00000 0.00000 0.00000 -1.02779 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0.02392 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.507182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700268 2.596329 2 9 0 -3.549662 -1.002004 1.765913 3 9 0 -6.991688 -0.957355 -1.399736 4 8 0 -0.814810 0.237191 -1.265032 5 7 0 -2.120117 2.019275 0.700931 6 7 0 1.556025 -1.052318 0.249754 7 7 0 -1.849533 2.725939 -0.421268 8 7 0 -3.659735 3.572195 0.623200 9 7 0 8.633991 0.988747 -1.670971 10 6 0 -1.514324 -0.222075 -0.134159 11 6 0 -0.878577 -1.580385 0.289267 12 6 0 -1.368065 0.817732 1.004622 13 6 0 -2.998791 -0.433053 -0.467717 14 6 0 -0.819053 -2.561668 -0.885893 15 6 0 0.489752 -1.407738 0.898004 16 6 0 -3.943013 -0.807274 0.486955 17 6 0 -3.470915 -0.246524 -1.766914 18 6 0 2.659374 -0.983853 1.074636 19 6 0 -5.286035 -0.989786 0.207515 20 6 0 -4.810008 -0.418959 -2.100422 21 6 0 -3.204871 2.529814 1.300455 22 6 0 2.418029 -1.299647 2.383135 23 6 0 -5.695231 -0.787693 -1.101148 24 6 0 3.954498 -0.573914 0.498161 25 6 0 -2.799921 3.644694 -0.422038 26 6 0 5.152636 -0.726697 1.207164 27 6 0 3.991156 -0.017124 -0.786163 28 6 0 6.358194 -0.324409 0.655391 29 6 0 5.191289 0.386666 -1.349558 30 6 0 6.380418 0.235360 -0.627558 31 6 0 7.626707 0.651722 -1.204686 32 1 0 -1.529840 -1.997153 1.062296 33 1 0 -0.314042 1.082039 1.108800 34 1 0 -1.736539 0.429513 1.952995 35 1 0 -0.160762 -2.178915 -1.666567 36 1 0 -1.815329 -2.714732 -1.307433 37 1 0 -0.436292 -3.526743 -0.545867 38 1 0 -1.013352 1.183857 -1.365582 39 1 0 -2.758264 0.035218 -2.532146 40 1 0 -5.982869 -1.277181 0.984372 41 1 0 -5.163848 -0.271721 -3.113467 42 1 0 -3.614395 2.120746 2.212623 43 1 0 3.102979 -1.306415 3.217976 44 1 0 -2.867346 4.390609 -1.200734 45 1 0 5.153023 -1.174098 2.194801 46 1 0 3.064978 0.097295 -1.336593 47 1 0 7.281094 -0.447510 1.210430 48 1 0 5.211041 0.819415 -2.343306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599497 4.266339 6.292766 0.000000 5 N 5.073816 3.507979 6.083201 2.957137 0.000000 6 N 2.560102 5.326286 8.705931 3.094878 4.811680 7 N 5.960359 4.644540 6.400454 2.824262 1.353484 8 N 7.159495 4.716058 5.975868 4.772973 2.188156 9 N 9.347889 12.814705 15.748737 9.487332 11.060685 10 C 3.850942 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106397 6.372678 2.392382 3.829940 12 C 3.663063 2.941151 6.368439 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920817 4.113497 6.398380 2.824425 5.019544 15 C 1.744963 4.151476 7.839286 3.014366 4.312154 16 C 5.234454 1.352176 3.588390 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746044 3.612307 18 C 2.534284 6.247425 9.963243 4.362906 5.657028 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134007 4.585638 21 C 5.943230 3.579004 5.813034 4.189300 1.340436 22 C 1.715500 6.006904 10.147416 5.110993 5.868546 23 C 7.498079 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622524 11.116116 5.149082 6.608078 25 C 7.097756 5.190477 6.301243 4.032664 2.089301 26 C 4.705409 8.724562 12.423113 6.530792 7.790351 27 C 4.969010 8.021659 11.040080 4.836456 6.611053 28 C 6.079410 9.992898 13.521964 7.446839 8.796402 29 C 6.287239 9.382899 12.256992 6.008554 7.767019 30 C 6.759309 10.289133 13.447380 7.223412 8.786713 31 C 8.190313 11.682059 14.707979 8.451905 10.025076 32 H 2.775151 2.359042 6.080671 3.304544 4.075624 33 H 3.333973 3.904391 7.419086 2.568972 2.075253 34 H 3.346753 2.317683 6.385984 3.352949 2.059646 35 H 4.388155 4.965046 6.944419 2.535069 5.202780 36 H 4.787441 3.922602 5.467320 3.117160 5.151432 37 H 3.827434 4.627278 7.092535 3.850671 5.928582 38 H 5.212737 4.584443 6.350311 0.972474 2.488640 39 H 6.458869 4.491710 4.493266 2.328815 3.846622 40 H 6.949304 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752876 5.390973 42 H 5.823624 3.155203 5.824942 4.845569 2.127998 43 H 2.452358 6.816068 11.106188 6.150541 6.684046 44 H 8.043665 6.192481 6.756517 4.633349 3.130160 45 H 4.439002 8.714947 12.667347 7.041109 8.082564 46 H 4.898494 7.388333 10.112012 3.882969 5.893277 47 H 6.779918 10.859158 14.518444 8.493551 9.732800 48 H 7.108315 9.846480 12.367450 6.149190 8.028257 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980669 2.254749 0.000000 9 N 7.612669 10.699714 12.770009 0.000000 10 C 3.203707 2.980869 4.424122 10.335192 0.000000 11 C 2.491527 4.471246 5.864761 10.046489 1.558355 12 C 3.552072 2.430273 3.603373 10.355152 1.549004 13 C 4.652376 3.361871 4.203446 11.780957 1.536038 14 C 3.034605 5.407084 6.926118 10.128270 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509604 4.206081 4.390735 12.886557 2.574251 17 C 5.475982 3.643511 4.508981 12.168149 2.548477 18 C 1.379310 6.027481 7.803365 6.864806 4.411490 19 C 6.842477 5.100149 4.860999 14.184866 3.864185 20 C 6.815486 4.634043 4.966946 13.524318 3.842719 21 C 6.049940 2.199939 1.323682 12.302964 3.533971 22 C 2.314203 6.502469 7.985702 7.765997 4.791799 23 C 7.380765 5.253307 5.111286 14.450158 4.328392 24 C 2.458302 6.739522 8.670778 5.389313 5.516488 25 C 6.441079 1.321873 1.355381 11.804585 4.085038 26 C 3.736077 7.975140 9.822391 4.831795 6.819248 27 C 2.841586 6.463064 8.567709 4.832244 5.547740 28 C 4.873932 8.822165 10.749114 3.509358 7.912674 29 C 4.224171 7.477105 9.611451 3.509702 6.842003 30 C 5.069768 8.601025 10.653803 2.595168 7.923360 31 C 6.470883 9.732176 11.800598 1.160012 9.244891 32 H 3.327988 4.960923 5.978870 10.940284 2.140712 33 H 2.964894 2.720523 4.198850 9.370332 2.164795 34 H 3.992222 3.305066 3.917076 10.999717 2.197761 35 H 2.808712 5.334820 7.110633 9.347823 2.830129 36 H 4.068720 5.512473 6.830419 11.092169 2.771375 37 H 3.274923 6.411614 7.883667 10.194388 3.500355 38 H 3.769813 1.992221 4.082003 9.654148 1.934946 39 H 5.247360 3.538584 4.824838 11.464480 2.713656 40 H 7.577939 5.923280 5.389233 15.027903 4.725701 41 H 7.554951 5.217143 5.567829 13.930181 4.711450 42 H 6.376083 3.227751 2.152911 12.899096 3.925110 43 H 3.356780 7.350602 8.733155 7.730567 5.807933 44 H 7.162093 2.101104 2.150446 12.003105 4.923931 45 H 4.091019 8.431483 10.132222 5.633758 7.126284 46 H 2.472861 5.648009 7.819046 5.649815 4.745298 47 H 5.836532 9.803141 11.670673 3.492225 8.900457 48 H 4.856592 7.561797 9.750314 3.492463 7.155108 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836891 4.492096 17 C 3.567531 3.638136 1.394850 3.628838 4.912951 18 C 3.672840 4.412581 5.890421 4.293324 2.217687 19 C 4.447603 4.387823 2.448954 4.860070 5.831910 20 C 4.745068 4.797674 2.438531 4.689777 6.168931 21 C 4.829894 2.528359 3.456513 6.032863 5.414473 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193307 6.529555 24 C 4.941178 5.524749 7.021466 5.352903 3.586029 25 C 5.612394 3.475239 4.082849 6.531304 6.171834 26 C 6.160102 6.704164 8.326897 6.588557 4.722487 27 C 5.226340 5.711842 7.009547 5.442680 4.126748 28 C 7.354073 7.818025 9.424773 7.674227 5.972526 29 C 6.587740 6.982342 8.278103 6.710580 5.511431 30 C 7.538601 7.939908 9.404354 7.728033 6.302940 31 C 8.919308 9.263613 10.706123 9.042034 7.720026 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073250 35 H 2.167668 4.191983 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781112 3.754931 39 H 3.755498 3.879911 2.130493 3.635176 4.939399 40 H 5.160320 5.068085 3.424301 5.640283 6.474514 41 H 5.626255 5.705570 3.422498 5.392883 7.024644 42 H 4.988223 2.864107 3.753009 6.272140 5.569780 43 H 4.950271 5.422284 7.181830 5.813754 3.495924 44 H 6.467463 4.458350 4.880810 7.254570 7.021085 45 H 6.338481 6.921597 8.607568 6.861612 4.845861 46 H 4.583629 5.064798 6.148618 4.728521 3.726974 47 H 8.289282 8.743635 10.415970 8.629984 6.866001 48 H 7.054993 7.381955 8.513979 7.065254 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796948 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145791 6.840045 4.232416 4.778879 22 C 6.655884 7.280909 1.367531 8.011363 8.551165 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900966 7.770104 1.475710 9.254452 9.142933 25 C 4.685397 4.171391 7.312139 5.296745 4.834325 26 C 9.124474 9.134623 2.509990 10.489727 10.501862 27 C 8.074416 7.529741 2.484106 9.380817 8.907819 28 C 10.313893 10.123488 3.780464 11.671820 11.503573 29 C 9.393282 8.695338 3.763727 10.681452 10.061748 30 C 10.435633 9.928701 4.269674 11.760291 11.305887 31 C 11.783409 11.148101 5.704807 13.093043 12.514815 32 H 2.751406 3.851870 4.310040 3.981763 4.822135 33 H 4.138312 4.472210 3.620812 5.461272 5.724143 34 H 2.923601 4.159664 4.700337 4.202384 5.157160 35 H 4.563384 3.834230 4.110418 5.585216 4.990107 36 H 3.374205 3.007348 5.356600 4.161287 3.855841 37 H 4.556239 4.632464 4.321512 5.524829 5.586085 38 H 3.997425 2.871702 4.913506 5.045312 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414560 4.632630 7.091807 4.060818 5.146061 43 H 7.573217 8.317967 2.212405 8.918446 9.575401 44 H 5.569860 4.710399 8.037834 6.064806 5.264534 45 H 9.262245 9.535612 2.740301 10.628133 10.875715 46 H 7.297637 6.559061 2.673466 8.561859 7.928767 47 H 11.253152 11.158435 4.654719 12.618742 12.536240 48 H 9.718703 8.766117 4.630887 10.953013 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793271 8.844621 0.000000 24 C 7.844320 2.537824 9.783699 0.000000 25 C 2.091393 7.716379 5.337609 8.016582 0.000000 26 C 8.970032 3.031378 11.090908 1.400558 9.219898 27 C 7.913511 3.763514 9.722093 1.400302 7.724003 28 C 10.000745 4.411472 12.189550 2.421720 10.039208 29 C 9.061521 4.946476 10.952495 2.422072 8.679543 30 C 10.042883 5.207787 12.128158 2.794146 9.795122 31 C 11.275019 6.618960 13.399876 4.229302 10.875890 32 H 4.832792 4.220995 4.847037 5.694016 5.970494 33 H 3.238777 3.841949 6.110399 4.619036 3.884618 34 H 2.644441 4.520559 5.145932 5.959137 4.136297 35 H 6.343654 4.880918 5.734592 4.919089 6.513711 36 H 6.019731 5.791725 4.337012 6.413593 6.495818 37 H 6.910558 4.656840 5.955432 5.393351 7.551925 38 H 3.704336 5.656417 5.086937 5.589529 3.183995 39 H 4.594703 7.261946 3.369083 7.390194 4.181221 40 H 4.723387 8.516580 2.161418 9.974079 6.027769 41 H 5.582910 9.420941 2.144300 9.812207 5.307565 42 H 1.080323 6.936736 4.875446 8.215151 3.150750 43 H 7.627746 1.079889 9.814908 2.942624 8.520998 44 H 3.135670 8.553264 5.900989 8.606409 1.080418 45 H 9.185489 2.744344 11.344480 2.162237 9.660120 46 H 7.223723 4.025713 8.807945 2.146646 6.915019 47 H 10.900827 5.074523 13.184997 3.404343 11.001725 48 H 9.328988 5.884776 11.093806 3.405026 8.709132 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528161 8.391180 33 H 5.758973 4.830504 6.833916 6.069246 6.967610 34 H 7.025227 6.364665 8.232671 7.674861 8.519503 35 H 6.212847 4.763074 7.164319 5.943665 7.049489 36 H 7.669942 6.423712 8.739153 7.662450 8.737021 37 H 6.492264 5.654862 7.606774 6.901475 7.786374 38 H 6.949003 5.179110 7.790949 6.255665 7.490805 39 H 8.783239 6.971790 9.664343 8.044714 9.337184 40 H 11.151329 10.208022 12.382158 11.535919 12.559337 41 H 11.193958 9.449616 12.122892 10.524909 11.819769 42 H 9.272524 8.450302 10.385388 9.655892 10.560189 43 H 2.929254 4.299332 4.257652 5.299993 5.282689 44 H 9.813506 8.163273 10.525549 8.999739 10.154592 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282082 3.310854 0.000000 34 H 9.883861 2.593217 1.778188 0.000000 35 H 8.298826 3.058448 4.284855 4.731616 0.000000 36 H 10.024750 2.492396 4.744209 4.530217 1.775857 37 H 9.105249 2.474202 4.898341 4.856635 1.774408 38 H 8.657926 4.034870 2.573319 3.479222 3.482203 39 H 10.487604 4.308082 4.508497 4.616912 3.521169 40 H 13.918808 4.511530 6.141417 4.677857 6.460459 41 H 12.965126 5.798286 6.571212 6.156882 5.546330 42 H 11.840541 4.756649 3.631758 2.540476 6.742609 43 H 6.622564 5.156267 4.672191 5.294767 5.939025 44 H 11.140217 6.907513 4.774928 5.187968 7.120480 45 H 4.583584 6.827932 6.013182 7.077861 6.645008 46 H 4.597191 5.590503 4.285726 5.829779 3.961743 47 H 2.675920 8.947397 7.748287 9.090560 8.164319 48 H 2.675821 8.060438 6.520165 8.177964 6.189041 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154564 4.693018 2.392688 0.000000 40 H 4.968633 6.177918 6.022880 4.948371 0.000000 41 H 4.521354 6.287886 4.732908 2.493788 4.298143 42 H 6.245741 7.042991 4.521806 5.253115 4.320205 43 H 6.830258 5.623416 6.644896 8.319738 9.356414 44 H 7.183592 8.308028 3.707793 4.555654 6.826786 45 H 7.949662 6.654821 7.500697 9.294887 11.201958 46 H 5.632560 5.100763 4.220691 5.945026 9.441377 47 H 9.706948 8.492603 8.837140 10.725139 13.291809 48 H 7.933039 7.349302 6.311246 8.010021 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040855 0.000000 43 H 10.464138 7.607844 0.000000 44 H 5.538031 4.166697 9.360868 0.000000 45 H 11.637432 9.366106 2.295011 10.335470 0.000000 46 H 8.426566 7.829771 4.766124 7.324170 4.295011 47 H 13.175871 11.238862 4.714298 11.498345 2.454710 48 H 10.460499 10.016899 6.315927 8.906134 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554215654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133070658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000540 -0.000003509 -0.000002352 2 9 0.000000410 -0.000002312 -0.000000363 3 9 -0.000000358 0.000002049 0.000000492 4 8 -0.000000350 0.000001682 0.000000591 5 7 0.000000332 -0.000000809 0.000003242 6 7 0.000000149 -0.000000397 -0.000001623 7 7 -0.000000239 0.000000494 0.000004323 8 7 0.000000183 -0.000000634 0.000005660 9 7 -0.000000265 0.000001985 -0.000000650 10 6 -0.000000001 0.000000198 0.000000221 11 6 0.000000036 -0.000000372 -0.000001796 12 6 0.000000227 -0.000001305 0.000001529 13 6 -0.000000032 0.000000663 0.000000316 14 6 -0.000000279 0.000001185 -0.000003102 15 6 0.000000064 -0.000001336 -0.000001863 16 6 0.000000135 -0.000000567 -0.000000025 17 6 -0.000000453 0.000002446 0.000000568 18 6 0.000000382 -0.000001504 -0.000001759 19 6 -0.000000061 -0.000000155 -0.000000025 20 6 -0.000000543 0.000002915 0.000000704 21 6 0.000000495 -0.000001821 0.000004303 22 6 0.000000553 -0.000003310 -0.000002378 23 6 -0.000000219 0.000001616 0.000000465 24 6 -0.000000004 -0.000000844 -0.000001632 25 6 0.000000189 0.000000629 0.000005724 26 6 0.000000217 -0.000001790 -0.000002150 27 6 -0.000000152 0.000000881 -0.000000756 28 6 0.000000197 -0.000001085 -0.000001956 29 6 -0.000000284 0.000001647 -0.000000552 30 6 -0.000000021 0.000000626 -0.000001071 31 6 -0.000000492 0.000001306 -0.000000730 32 1 0.000000205 -0.000001434 -0.000002191 33 1 0.000000300 -0.000001535 0.000001648 34 1 0.000000486 -0.000002603 0.000001127 35 1 -0.000000446 0.000002214 -0.000002783 36 1 -0.000000405 0.000001769 -0.000003110 37 1 -0.000000217 0.000000699 -0.000004518 38 1 -0.000000281 0.000001823 0.000001943 39 1 -0.000000560 0.000003461 0.000000812 40 1 0.000000223 -0.000001176 -0.000000165 41 1 -0.000000724 0.000004296 0.000001003 42 1 0.000000564 -0.000002922 0.000003907 43 1 0.000000736 -0.000004454 -0.000002367 44 1 -0.000000172 0.000001667 0.000006710 45 1 0.000000509 -0.000003193 -0.000002673 46 1 -0.000000301 0.000001727 -0.000000464 47 1 0.000000260 -0.000001922 -0.000002242 48 1 -0.000000536 0.000003010 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000062 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 92 121 DE= -3.50D-11 DEPred=-9.51D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00139 0.00320 0.00463 0.00552 0.00702 Eigenvalues --- 0.00856 0.00912 0.01384 0.01532 0.01649 Eigenvalues --- 0.01738 0.01877 0.01958 0.02091 0.02106 Eigenvalues --- 0.02150 0.02165 0.02186 0.02199 0.02203 Eigenvalues --- 0.02211 0.02225 0.02228 0.02251 0.02270 Eigenvalues --- 0.02276 0.02285 0.02320 0.02410 0.02501 Eigenvalues --- 0.02524 0.02707 0.02946 0.03662 0.03958 Eigenvalues --- 0.05013 0.05291 0.05326 0.05517 0.05612 Eigenvalues --- 0.05696 0.06092 0.06446 0.06559 0.07212 Eigenvalues --- 0.07824 0.08154 0.08652 0.09344 0.12327 Eigenvalues --- 0.14665 0.15391 0.15658 0.15931 0.15970 Eigenvalues --- 0.15998 0.16001 0.16002 0.16007 0.16024 Eigenvalues --- 0.16047 0.16116 0.16183 0.16539 0.17158 Eigenvalues --- 0.17803 0.19939 0.21578 0.21986 0.22271 Eigenvalues --- 0.22839 0.23090 0.23329 0.24007 0.24141 Eigenvalues --- 0.24408 0.24800 0.24912 0.25027 0.25421 Eigenvalues --- 0.25546 0.25847 0.26208 0.26762 0.27933 Eigenvalues --- 0.28998 0.29225 0.29955 0.31262 0.32296 Eigenvalues --- 0.32676 0.33063 0.34101 0.34515 0.34539 Eigenvalues --- 0.34647 0.34665 0.34805 0.35140 0.35197 Eigenvalues --- 0.35488 0.35495 0.35522 0.35637 0.35690 Eigenvalues --- 0.35796 0.35827 0.36012 0.36073 0.36299 Eigenvalues --- 0.36589 0.40699 0.41872 0.42110 0.42695 Eigenvalues --- 0.43145 0.43531 0.44649 0.45969 0.46472 Eigenvalues --- 0.46866 0.47068 0.47588 0.47753 0.48084 Eigenvalues --- 0.48300 0.49036 0.49689 0.50460 0.52319 Eigenvalues --- 0.52731 0.53504 0.55406 0.56537 0.61876 Eigenvalues --- 0.64639 0.65821 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.71263130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29640 0.70360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.597690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700269 2.596331 2 9 0 -3.549660 -1.002000 1.765917 3 9 0 -6.991690 -0.957359 -1.399729 4 8 0 -0.814812 0.237184 -1.265036 5 7 0 -2.120114 2.019277 0.700922 6 7 0 1.556025 -1.052318 0.249755 7 7 0 -1.849530 2.725936 -0.421279 8 7 0 -3.659728 3.572200 0.623187 9 7 0 8.633989 0.988756 -1.670965 10 6 0 -1.514324 -0.222077 -0.134160 11 6 0 -0.878578 -1.580386 0.289269 12 6 0 -1.368063 0.817734 1.004617 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819055 -2.561673 -0.885887 15 6 0 0.489752 -1.407738 0.898006 16 6 0 -3.943012 -0.807274 0.486958 17 6 0 -3.470918 -0.246529 -1.766912 18 6 0 2.659373 -0.983854 1.074637 19 6 0 -5.286035 -0.989786 0.207520 20 6 0 -4.810011 -0.418965 -2.100418 21 6 0 -3.204866 2.529820 1.300445 22 6 0 2.418029 -1.299649 2.383136 23 6 0 -5.695233 -0.787697 -1.101143 24 6 0 3.954497 -0.573913 0.498163 25 6 0 -2.799914 3.644694 -0.422052 26 6 0 5.152638 -0.726722 1.207154 27 6 0 3.991151 -0.017095 -0.786149 28 6 0 6.358196 -0.324432 0.655383 29 6 0 5.191284 0.386698 -1.349543 30 6 0 6.380416 0.235366 -0.627554 31 6 0 7.626705 0.651730 -1.204682 32 1 0 -1.529841 -1.997152 1.062300 33 1 0 -0.314040 1.082040 1.108794 34 1 0 -1.736538 0.429518 1.952991 35 1 0 -0.160765 -2.178922 -1.666563 36 1 0 -1.815331 -2.714739 -1.307426 37 1 0 -0.436293 -3.526746 -0.545859 38 1 0 -1.013352 1.183850 -1.365588 39 1 0 -2.758267 0.035211 -2.532146 40 1 0 -5.982868 -1.277178 0.984380 41 1 0 -5.163852 -0.271729 -3.113463 42 1 0 -3.614391 2.120756 2.212614 43 1 0 3.102980 -1.306416 3.217976 44 1 0 -2.867338 4.390606 -1.200750 45 1 0 5.153028 -1.174147 2.194780 46 1 0 3.064970 0.097345 -1.336570 47 1 0 7.281099 -0.447554 1.210412 48 1 0 5.211033 0.819470 -2.343281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599500 4.266339 6.292765 0.000000 5 N 5.073820 3.507981 6.083202 2.957137 0.000000 6 N 2.560102 5.326283 8.705931 3.094879 4.811678 7 N 5.960363 4.644543 6.400456 2.824261 1.353484 8 N 7.159500 4.716064 5.975873 4.772972 2.188155 9 N 9.347888 12.814702 15.748739 9.487333 11.060676 10 C 3.850944 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392383 3.829940 12 C 3.663067 2.941152 6.368438 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920815 4.113496 6.398381 2.824424 5.019544 15 C 1.744963 4.151474 7.839285 3.014367 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370182 17 C 6.251620 3.613560 3.610532 2.746044 3.612305 18 C 2.534284 6.247423 9.963243 4.362908 5.657027 19 C 6.542920 2.333184 2.343834 4.864742 4.395561 20 C 7.400460 4.108158 2.353839 4.134007 4.585638 21 C 5.943235 3.579009 5.813036 4.189299 1.340436 22 C 1.715500 6.006902 10.147416 5.110996 5.868548 23 C 7.498078 3.587400 1.341171 4.989564 4.889581 24 C 3.981524 7.622521 11.116116 5.149083 6.608074 25 C 7.097760 5.190481 6.301248 4.032664 2.089301 26 C 4.705409 8.724562 12.423113 6.530796 7.790360 27 C 4.969009 8.021652 11.040080 4.836452 6.611032 28 C 6.079410 9.992897 13.521965 7.446842 8.796408 29 C 6.287237 9.382893 12.256992 6.008551 7.766998 30 C 6.759308 10.289129 13.447381 7.223413 8.786705 31 C 8.190312 11.682055 14.707980 8.451905 10.025068 32 H 2.775150 2.359041 6.080670 3.304545 4.075625 33 H 3.333978 3.904391 7.419086 2.568973 2.075253 34 H 3.346758 2.317683 6.385983 3.352949 2.059646 35 H 4.388155 4.965045 6.944419 2.535068 5.202779 36 H 4.787439 3.922602 5.467320 3.117160 5.151432 37 H 3.827430 4.627278 7.092536 3.850670 5.928582 38 H 5.212739 4.584444 6.350313 0.972474 2.488638 39 H 6.458871 4.491710 4.493266 2.328815 3.846620 40 H 6.949302 2.570413 2.608444 5.836263 5.086043 41 H 8.353303 5.191075 2.597685 4.752875 5.390972 42 H 5.823629 3.155207 5.824943 4.845569 2.127998 43 H 2.452358 6.816067 11.106187 6.150544 6.684049 44 H 8.043669 6.192486 6.756523 4.633348 3.130160 45 H 4.439003 8.714949 12.667346 7.041115 8.082584 46 H 4.898493 7.388323 10.112012 3.882960 5.893241 47 H 6.779919 10.859159 14.518445 8.493556 9.732813 48 H 7.108314 9.846471 12.367451 6.149185 8.028226 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980666 2.254748 0.000000 9 N 7.612669 10.699704 12.769996 0.000000 10 C 3.203706 2.980869 4.424123 10.335190 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552070 2.430273 3.603374 10.355146 1.549003 13 C 4.652376 3.361872 4.203448 11.780957 1.536038 14 C 3.034607 5.407083 6.926119 10.128274 2.553860 15 C 1.297494 4.929504 6.487950 8.869690 2.547053 16 C 5.509602 4.206083 4.390740 12.886556 2.574251 17 C 5.475983 3.643511 4.508982 12.168151 2.548477 18 C 1.379310 6.027479 7.803363 6.864806 4.411490 19 C 6.842476 5.100152 4.861005 14.184865 3.864185 20 C 6.815487 4.634043 4.966948 13.524321 3.842719 21 C 6.049937 2.199939 1.323682 12.302953 3.533972 22 C 2.314203 6.502472 7.985704 7.765996 4.791800 23 C 7.380764 5.253309 5.111290 14.450159 4.328392 24 C 2.458302 6.739518 8.670773 5.389313 5.516487 25 C 6.441075 1.321873 1.355381 11.804573 4.085039 26 C 3.736075 7.975149 9.822400 4.831795 6.819251 27 C 2.841588 6.463040 8.567684 4.832244 5.547735 28 C 4.873931 8.822171 10.749120 3.509358 7.912675 29 C 4.224173 7.477082 9.611425 3.509702 6.841999 30 C 5.069768 8.601017 10.653793 2.595168 7.923359 31 C 6.470883 9.732167 11.800586 1.160012 9.244889 32 H 3.327988 4.960924 5.978873 10.940285 2.140712 33 H 2.964890 2.720523 4.198850 9.370325 2.164795 34 H 3.992220 3.305066 3.917076 10.999711 2.197761 35 H 2.808715 5.334818 7.110633 9.347829 2.830128 36 H 4.068721 5.512474 6.830422 11.092174 2.771375 37 H 3.274924 6.411614 7.883669 10.194393 3.500355 38 H 3.769811 1.992220 4.082003 9.654144 1.934947 39 H 5.247362 3.538582 4.824837 11.464483 2.713656 40 H 7.577937 5.923283 5.389240 15.027902 4.725701 41 H 7.554952 5.217143 5.567830 13.930185 4.711450 42 H 6.376081 3.227751 2.152911 12.899086 3.925111 43 H 3.356780 7.350605 8.733158 7.730564 5.807935 44 H 7.162090 2.101104 2.150446 12.003092 4.923932 45 H 4.091014 8.431502 10.132245 5.633758 7.126289 46 H 2.472867 5.647969 7.819004 5.649815 4.745288 47 H 5.836530 9.803154 11.670688 3.492225 8.900460 48 H 4.856595 7.561762 9.750274 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166629 3.088524 1.393913 3.836891 4.492095 17 C 3.567532 3.638135 1.394850 3.628839 4.912952 18 C 3.672840 4.412580 5.890421 4.293324 2.217687 19 C 4.447602 4.387823 2.448954 4.860070 5.831909 20 C 4.745068 4.797674 2.438531 4.689777 6.168931 21 C 4.829895 2.528359 3.456514 6.032864 5.414474 22 C 3.915445 4.551716 6.182256 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193307 6.529554 24 C 4.941178 5.524746 7.021466 5.352904 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171833 26 C 6.160099 6.704171 8.326898 6.588550 4.722485 27 C 5.226343 5.711826 7.009544 5.442693 4.126750 28 C 7.354071 7.818030 9.424774 7.674223 5.972525 29 C 6.587743 6.982327 8.278101 6.710592 5.511432 30 C 7.538602 7.939903 9.404353 7.728036 6.302940 31 C 8.919309 9.263607 10.706122 9.042038 7.720027 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863064 4.224716 3.073251 35 H 2.167668 4.191982 3.541141 1.090550 2.755887 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726261 38 H 3.224550 2.424404 2.713398 3.781112 3.754931 39 H 3.755499 3.879910 2.130493 3.635178 4.939400 40 H 5.160318 5.068085 3.424301 5.640283 6.474512 41 H 5.626255 5.705569 3.422498 5.392884 7.024645 42 H 4.988224 2.864108 3.753010 6.272141 5.569780 43 H 4.950271 5.422287 7.181831 5.813753 3.495925 44 H 6.467463 4.458350 4.880813 7.254570 7.021085 45 H 6.338476 6.921612 8.607570 6.861597 4.845857 46 H 4.583635 5.064771 6.148612 4.728545 3.726977 47 H 8.289279 8.743644 10.415972 8.629975 6.866000 48 H 7.054998 7.381932 8.513975 7.065273 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796949 0.000000 19 C 1.383874 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513234 4.145790 6.840043 4.232419 4.778880 22 C 6.655883 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900964 7.770105 1.475710 9.254450 9.142933 25 C 4.685402 4.171392 7.312137 5.296750 4.834328 26 C 9.124474 9.134625 2.509989 10.489727 10.501863 27 C 8.074412 7.529741 2.484105 9.380814 8.907820 28 C 10.313893 10.123490 3.780463 11.671820 11.503574 29 C 9.393278 8.695338 3.763726 10.681450 10.061750 30 C 10.435631 9.928702 4.269673 11.760290 11.305889 31 C 11.783408 11.148103 5.704806 13.093042 12.514817 32 H 2.751404 3.851869 4.310039 3.981762 4.822134 33 H 4.138312 4.472210 3.620811 5.461272 5.724143 34 H 2.923599 4.159662 4.700336 4.202382 5.157158 35 H 4.563383 3.834230 4.110419 5.585215 4.990107 36 H 3.374206 3.007350 5.356600 4.161287 3.855843 37 H 4.556240 4.632466 4.321512 5.524830 5.586087 38 H 3.997426 2.871703 4.913507 5.045313 4.186122 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414563 4.632629 7.091806 4.060821 5.146060 43 H 7.573217 8.317969 2.212404 8.918446 9.575402 44 H 5.569864 4.710401 8.037832 6.064812 5.264538 45 H 9.262246 9.535613 2.740300 10.628134 10.875715 46 H 7.297630 6.559060 2.673466 8.561854 7.928768 47 H 11.253153 11.158438 4.654718 12.618743 12.536242 48 H 9.718698 8.766117 4.630886 10.953010 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844316 2.537824 9.783699 0.000000 25 C 2.091393 7.716381 5.337614 8.016577 0.000000 26 C 8.970042 3.031380 11.090909 1.400558 9.219907 27 C 7.913489 3.763512 9.722092 1.400302 7.723977 28 C 10.000751 4.411473 12.189550 2.421720 10.039213 29 C 9.061498 4.946474 10.952495 2.422072 8.679517 30 C 10.042875 5.207786 12.128159 2.794146 9.795111 31 C 11.275009 6.618959 13.399877 4.229301 10.875879 32 H 4.832794 4.220995 4.847036 5.694016 5.970495 33 H 3.238776 3.841952 6.110398 4.619032 3.884618 34 H 2.644442 4.520561 5.145931 5.959134 4.136297 35 H 6.343653 4.880918 5.734592 4.919092 6.513710 36 H 6.019734 5.791724 4.337013 6.413595 6.495820 37 H 6.910559 4.656837 5.955433 5.393352 7.551926 38 H 3.704335 5.656419 5.086938 5.589527 3.183994 39 H 4.594701 7.261948 3.369083 7.390196 4.181220 40 H 4.723391 8.516578 2.161418 9.974077 6.027775 41 H 5.582910 9.420942 2.144300 9.812209 5.307567 42 H 1.080323 6.936739 4.875447 8.215148 3.150750 43 H 7.627749 1.079889 9.814907 2.942622 8.521001 44 H 3.135670 8.553266 5.900994 8.606404 1.080418 45 H 9.185510 2.744348 11.344479 2.162237 9.660141 46 H 7.223685 4.025710 8.807944 2.146646 6.914976 47 H 10.900841 5.074524 13.184998 3.404342 11.001739 48 H 9.328954 5.884773 11.093805 3.405026 8.709092 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073704 7.528164 8.391180 33 H 5.758981 4.830484 6.833921 6.069227 6.967604 34 H 7.025234 6.364650 8.232676 7.674847 8.519498 35 H 6.212840 4.763090 7.164315 5.943680 7.049494 36 H 7.669936 6.423725 8.739149 7.662463 8.737025 37 H 6.492252 5.654879 7.606765 6.901491 7.786378 38 H 6.949008 5.179098 7.790953 6.255654 7.490802 39 H 8.783241 6.971792 9.664346 8.044716 9.337186 40 H 11.151328 10.208018 12.382157 11.535916 12.559335 41 H 11.193959 9.449619 12.122894 10.524912 11.819772 42 H 9.272534 8.450281 10.385394 9.655870 10.560181 43 H 2.929257 4.299327 4.257653 5.299989 5.282686 44 H 9.813515 8.163246 10.525554 8.999711 10.154582 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282075 3.310854 0.000000 34 H 9.883856 2.593218 1.778188 0.000000 35 H 8.298832 3.058448 4.284854 4.731616 0.000000 36 H 10.024755 2.492395 4.744209 4.530218 1.775857 37 H 9.105254 2.474203 4.898340 4.856636 1.774408 38 H 8.657923 4.034870 2.573318 3.479221 3.482201 39 H 10.487607 4.308082 4.508497 4.616910 3.521169 40 H 13.918806 4.511528 6.141417 4.677856 6.460459 41 H 12.965129 5.798285 6.571211 6.156881 5.546331 42 H 11.840532 4.756652 3.631758 2.540476 6.742609 43 H 6.622562 5.156267 4.672194 5.294770 5.939025 44 H 11.140205 6.907514 4.774928 5.187968 7.120479 45 H 4.583584 6.827927 6.013201 7.077876 6.644993 46 H 4.597191 5.590508 4.285690 5.829754 3.961773 47 H 2.675920 8.947394 7.748298 9.090570 8.164310 48 H 2.675821 8.060441 6.520138 8.177943 6.189063 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154567 4.693020 2.392689 0.000000 40 H 4.968633 6.177918 6.022882 4.948371 0.000000 41 H 4.521356 6.287888 4.732910 2.493789 4.298143 42 H 6.245743 7.042994 4.521806 5.253113 4.320208 43 H 6.830258 5.623413 6.644898 8.319741 9.356412 44 H 7.183594 8.308028 3.707792 4.555654 6.826793 45 H 7.949648 6.654798 7.500707 9.294889 11.201958 46 H 5.632584 5.100794 4.220669 5.945027 9.441371 47 H 9.706940 8.492588 8.837147 10.725142 13.291809 48 H 7.933058 7.349327 6.311229 8.010023 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040853 0.000000 43 H 10.464139 7.607847 0.000000 44 H 5.538034 4.166697 9.360871 0.000000 45 H 11.637432 9.366127 2.295021 10.335491 0.000000 46 H 8.426569 7.829736 4.766118 7.324126 4.295011 47 H 13.175872 11.238876 4.714301 11.498360 2.454711 48 H 10.460503 10.016867 6.315921 8.906091 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554373788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133228839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2858. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3355 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2858. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 766. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000582 -0.000003526 -0.000002328 2 9 0.000000400 -0.000002311 -0.000000402 3 9 -0.000000332 0.000002048 0.000000507 4 8 -0.000000253 0.000001640 0.000000614 5 7 0.000000324 -0.000000902 0.000003465 6 7 0.000000042 -0.000000373 -0.000001662 7 7 -0.000000016 0.000000610 0.000004141 8 7 0.000000276 -0.000000818 0.000005755 9 7 -0.000000377 0.000001949 -0.000000604 10 6 -0.000000026 0.000000190 0.000000149 11 6 0.000000031 -0.000000417 -0.000001783 12 6 0.000000266 -0.000001365 0.000001563 13 6 -0.000000093 0.000000686 0.000000218 14 6 -0.000000271 0.000001186 -0.000003129 15 6 0.000000200 -0.000001291 -0.000001899 16 6 0.000000029 -0.000000595 0.000000010 17 6 -0.000000408 0.000002429 0.000000630 18 6 0.000000184 -0.000001547 -0.000001881 19 6 0.000000100 -0.000000159 0.000000109 20 6 -0.000000527 0.000002928 0.000000708 21 6 0.000000279 -0.000001631 0.000004225 22 6 0.000000538 -0.000003329 -0.000002197 23 6 -0.000000310 0.000001630 0.000000354 24 6 0.000000105 -0.000000809 -0.000001592 25 6 -0.000000029 0.000000685 0.000005775 26 6 0.000000287 -0.000001726 -0.000002037 27 6 -0.000000175 0.000000824 -0.000000901 28 6 0.000000142 -0.000001070 -0.000001706 29 6 -0.000000354 0.000001557 -0.000000673 30 6 -0.000000195 0.000000600 -0.000001073 31 6 -0.000000138 0.000001411 -0.000000876 32 1 0.000000207 -0.000001407 -0.000002207 33 1 0.000000316 -0.000001530 0.000001646 34 1 0.000000491 -0.000002601 0.000001122 35 1 -0.000000449 0.000002211 -0.000002773 36 1 -0.000000386 0.000001783 -0.000003096 37 1 -0.000000233 0.000000717 -0.000004509 38 1 -0.000000318 0.000001831 0.000001951 39 1 -0.000000575 0.000003458 0.000000823 40 1 0.000000195 -0.000001183 -0.000000178 41 1 -0.000000740 0.000004301 0.000000986 42 1 0.000000630 -0.000002903 0.000003830 43 1 0.000000732 -0.000004462 -0.000002365 44 1 -0.000000133 0.000001642 0.000006709 45 1 0.000000493 -0.000003056 -0.000002669 46 1 -0.000000285 0.000001607 -0.000000498 47 1 0.000000280 -0.000001803 -0.000002193 48 1 -0.000000509 0.000002892 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000107 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 92 122 DE= 2.00D-11 DEPred=-2.60D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00315 0.00439 0.00510 0.00512 0.00701 Eigenvalues --- 0.00883 0.00913 0.01317 0.01532 0.01644 Eigenvalues --- 0.01730 0.01880 0.01958 0.02090 0.02104 Eigenvalues --- 0.02150 0.02166 0.02182 0.02200 0.02203 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02321 0.02416 0.02500 Eigenvalues --- 0.02524 0.02703 0.02939 0.03749 0.03958 Eigenvalues --- 0.05007 0.05303 0.05343 0.05501 0.05611 Eigenvalues --- 0.05694 0.06106 0.06443 0.06554 0.07225 Eigenvalues --- 0.07787 0.08163 0.08584 0.09342 0.12326 Eigenvalues --- 0.14656 0.15298 0.15527 0.15923 0.15970 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16021 Eigenvalues --- 0.16048 0.16101 0.16168 0.16490 0.17152 Eigenvalues --- 0.17787 0.19913 0.21800 0.21985 0.22255 Eigenvalues --- 0.22835 0.23112 0.23268 0.23973 0.24142 Eigenvalues --- 0.24336 0.24754 0.24906 0.25029 0.25417 Eigenvalues --- 0.25570 0.25828 0.26208 0.26735 0.27860 Eigenvalues --- 0.28978 0.29219 0.29964 0.31104 0.32228 Eigenvalues --- 0.32672 0.32959 0.33936 0.34514 0.34540 Eigenvalues --- 0.34618 0.34666 0.34797 0.35086 0.35150 Eigenvalues --- 0.35489 0.35495 0.35504 0.35634 0.35665 Eigenvalues --- 0.35751 0.35800 0.36012 0.36073 0.36298 Eigenvalues --- 0.36541 0.40518 0.41784 0.42085 0.42680 Eigenvalues --- 0.43116 0.43516 0.44274 0.45962 0.46297 Eigenvalues --- 0.46537 0.46889 0.47565 0.47739 0.48039 Eigenvalues --- 0.48096 0.49043 0.49514 0.50462 0.52150 Eigenvalues --- 0.52423 0.53505 0.55327 0.56458 0.61660 Eigenvalues --- 0.64327 0.65724 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.92655242D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14701017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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0.02392 -0.00000 0.00000 -0.00001 -0.00001 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00001 -0.00001 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-9.353913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700265 2.596325 2 9 0 -3.549668 -1.002016 1.765905 3 9 0 -6.991684 -0.957348 -1.399755 4 8 0 -0.814809 0.237204 -1.265023 5 7 0 -2.120123 2.019271 0.700953 6 7 0 1.556027 -1.052319 0.249750 7 7 0 -1.849541 2.725945 -0.421240 8 7 0 -3.659744 3.572189 0.623236 9 7 0 8.633995 0.988728 -1.670984 10 6 0 -1.514325 -0.222071 -0.134156 11 6 0 -0.878576 -1.580384 0.289261 12 6 0 -1.368069 0.817727 1.004634 13 6 0 -2.998790 -0.433049 -0.467719 14 6 0 -0.819050 -2.561658 -0.885906 15 6 0 0.489753 -1.407738 0.897999 16 6 0 -3.943015 -0.807277 0.486946 17 6 0 -3.470911 -0.246511 -1.766916 18 6 0 2.659374 -0.983852 1.074634 19 6 0 -5.286036 -0.989788 0.207501 20 6 0 -4.810003 -0.418945 -2.100430 21 6 0 -3.204878 2.529803 1.300481 22 6 0 2.418028 -1.299645 2.383133 23 6 0 -5.695228 -0.787686 -1.101162 24 6 0 3.954500 -0.573916 0.498158 25 6 0 -2.799929 3.644699 -0.422001 26 6 0 5.152629 -0.726629 1.207190 27 6 0 3.991167 -0.017199 -0.786198 28 6 0 6.358188 -0.324346 0.655415 29 6 0 5.191301 0.386585 -1.349596 30 6 0 6.380421 0.235348 -0.627567 31 6 0 7.626710 0.651706 -1.204698 32 1 0 -1.529838 -1.997158 1.062286 33 1 0 -0.314047 1.082035 1.108816 34 1 0 -1.736544 0.429499 1.953003 35 1 0 -0.160758 -2.178899 -1.666577 36 1 0 -1.815325 -2.714719 -1.307449 37 1 0 -0.436290 -3.526735 -0.545887 38 1 0 -1.013354 1.183870 -1.365568 39 1 0 -2.758257 0.035237 -2.532145 40 1 0 -5.982872 -1.277189 0.984355 41 1 0 -5.163839 -0.271700 -3.113475 42 1 0 -3.614401 2.120726 2.212646 43 1 0 3.102976 -1.306416 3.217975 44 1 0 -2.867355 4.390621 -1.200691 45 1 0 5.153011 -1.173970 2.194854 46 1 0 3.064996 0.097167 -1.336651 47 1 0 7.281081 -0.447393 1.210477 48 1 0 5.211060 0.819277 -2.343369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755892 4.676630 0.000000 4 O 4.599490 4.266339 6.292765 0.000000 5 N 5.073804 3.507977 6.083202 2.957139 0.000000 6 N 2.560102 5.326291 8.705932 3.094878 4.811687 7 N 5.960348 4.644537 6.400451 2.824264 1.353484 8 N 7.159483 4.716054 5.975870 4.772976 2.188156 9 N 9.347891 12.814714 15.748733 9.487332 11.060703 10 C 3.850937 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372679 2.392382 3.829941 12 C 3.663052 2.941151 6.368439 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920822 4.113497 6.398379 2.824426 5.019545 15 C 1.744963 4.151481 7.839287 3.014363 4.312154 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251616 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247431 9.963244 4.362903 5.657029 19 C 6.542924 2.333184 2.343834 4.864742 4.395559 20 C 7.400459 4.108158 2.353839 4.134006 4.585640 21 C 5.943217 3.579001 5.813036 4.189302 1.340436 22 C 1.715500 6.006908 10.147417 5.110986 5.868538 23 C 7.498080 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622531 11.116116 5.149080 6.608085 25 C 7.097744 5.190473 6.301242 4.032668 2.089301 26 C 4.705409 8.724562 12.423113 6.530783 7.790325 27 C 4.969013 8.021676 11.040079 4.836466 6.611104 28 C 6.079410 9.992899 13.521963 7.446831 8.796384 29 C 6.287242 9.382916 12.256990 6.008563 7.767068 30 C 6.759311 10.289142 13.447378 7.223412 8.786728 31 C 8.190315 11.682068 14.707976 8.451905 10.025093 32 H 2.775152 2.359046 6.080675 3.304544 4.075623 33 H 3.333960 3.904392 7.419087 2.568972 2.075253 34 H 3.346742 2.317684 6.385986 3.352949 2.059645 35 H 4.388158 4.965047 6.944417 2.535071 5.202783 36 H 4.787446 3.922601 5.467318 3.117160 5.151431 37 H 3.827443 4.627279 7.092534 3.850672 5.928583 38 H 5.212729 4.584442 6.350307 0.972474 2.488642 39 H 6.458865 4.491710 4.493266 2.328815 3.846626 40 H 6.949309 2.570413 2.608443 5.836263 5.086040 41 H 8.353301 5.191075 2.597685 4.752875 5.390975 42 H 5.823611 3.155200 5.824948 4.845571 2.127998 43 H 2.452356 6.816072 11.106189 6.150534 6.684037 44 H 8.043653 6.192477 6.756514 4.633352 3.130160 45 H 4.439001 8.714940 12.667350 7.041096 8.082512 46 H 4.898499 7.388358 10.112013 3.882992 5.893367 47 H 6.779917 10.859154 14.518443 8.493539 9.732763 48 H 7.108319 9.846502 12.367448 6.149206 8.028332 6 7 8 9 10 6 N 0.000000 7 N 5.130633 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612668 10.699734 12.770032 0.000000 10 C 3.203709 2.980869 4.424124 10.335195 0.000000 11 C 2.491527 4.471247 5.864762 10.046487 1.558355 12 C 3.552078 2.430273 3.603373 10.355166 1.549004 13 C 4.652377 3.361871 4.203448 11.780958 1.536038 14 C 3.034603 5.407085 6.926119 10.128260 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509607 4.206078 4.390734 12.886561 2.574251 17 C 5.475981 3.643512 4.508986 12.168145 2.548477 18 C 1.379310 6.027482 7.803366 6.864807 4.411490 19 C 6.842479 5.100145 4.860998 14.184868 3.864185 20 C 6.815485 4.634042 4.966951 13.524312 3.842719 21 C 6.049946 2.199939 1.323682 12.302984 3.533973 22 C 2.314203 6.502462 7.985694 7.766000 4.791795 23 C 7.380765 5.253305 5.111287 14.450155 4.328392 24 C 2.458302 6.739529 8.670786 5.389314 5.516489 25 C 6.441086 1.321873 1.355381 11.804607 4.085039 26 C 3.736082 7.975113 9.822360 4.831795 6.819242 27 C 2.841579 6.463119 8.567768 4.832244 5.547754 28 C 4.873936 8.822146 10.749091 3.509358 7.912669 29 C 4.224166 7.477159 9.611510 3.509701 6.842016 30 C 5.069768 8.601041 10.653821 2.595168 7.923364 31 C 6.470882 9.732195 11.800619 1.160012 9.244894 32 H 3.327987 4.960923 5.978870 10.940283 2.140712 33 H 2.964901 2.720524 4.198850 9.370349 2.164795 34 H 3.992227 3.305066 3.917076 10.999731 2.197762 35 H 2.808708 5.334824 7.110637 9.347810 2.830130 36 H 4.068717 5.512473 6.830420 11.092158 2.771374 37 H 3.274920 6.411616 7.883668 10.194376 3.500355 38 H 3.769816 1.992224 4.082007 9.654155 1.934946 39 H 5.247358 3.538586 4.824845 11.464473 2.713655 40 H 7.577942 5.923276 5.389230 15.027907 4.725702 41 H 7.554949 5.217142 5.567835 13.930171 4.711450 42 H 6.376089 3.227751 2.152911 12.899117 3.925111 43 H 3.356780 7.350594 8.733145 7.730574 5.807930 44 H 7.162100 2.101104 2.150446 12.003128 4.923933 45 H 4.091029 8.431430 10.132159 5.633757 7.126273 46 H 2.472848 5.648108 7.819147 5.649814 4.745323 47 H 5.836538 9.803103 11.670627 3.492226 8.900447 48 H 4.856584 7.561881 9.750406 3.492463 7.155126 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166632 3.088525 1.393913 3.836891 4.492098 17 C 3.567531 3.638137 1.394850 3.628836 4.912950 18 C 3.672840 4.412583 5.890421 4.293324 2.217687 19 C 4.447605 4.387824 2.448954 4.860069 5.831913 20 C 4.745068 4.797675 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456515 6.032863 5.414473 22 C 3.915445 4.551708 6.182254 4.770531 2.436298 23 C 5.075606 5.073070 2.792453 5.193306 6.529556 24 C 4.941178 5.524756 7.021467 5.352900 3.586029 25 C 5.612395 3.475239 4.082850 6.531306 6.171834 26 C 6.160108 6.704146 8.326893 6.588576 4.722491 27 C 5.226333 5.711882 7.009555 5.442647 4.126745 28 C 7.354077 7.818013 9.424769 7.674241 5.972530 29 C 6.587734 6.982380 8.278110 6.710550 5.511428 30 C 7.538600 7.939921 9.404356 7.728025 6.302940 31 C 8.919307 9.263626 10.706124 9.042025 7.720026 32 H 1.093349 2.820119 2.635370 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624787 34 H 2.746593 1.088989 2.863067 4.224715 3.073251 35 H 2.167668 4.191985 3.541141 1.090550 2.755885 36 H 2.171105 4.245461 2.704025 1.092561 3.447548 37 H 2.163648 4.706026 4.017886 1.092470 2.726263 38 H 3.224550 2.424405 2.713395 3.781113 3.754931 39 H 3.755497 3.879912 2.130493 3.635174 4.939396 40 H 5.160322 5.068086 3.424301 5.640283 6.474518 41 H 5.626255 5.705571 3.422498 5.392881 7.024643 42 H 4.988223 2.864107 3.753013 6.272140 5.569779 43 H 4.950271 5.422278 7.181828 5.813756 3.495924 44 H 6.467464 4.458350 4.880810 7.254573 7.021086 45 H 6.338494 6.921558 8.607562 6.861653 4.845870 46 H 4.583615 5.064868 6.148632 4.728461 3.726967 47 H 8.289289 8.743609 10.415963 8.630010 6.866006 48 H 7.054983 7.382010 8.513990 7.065207 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383873 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513230 4.145795 6.840046 4.232416 4.778884 22 C 6.655885 7.280906 1.367532 8.011366 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770101 1.475711 9.254454 9.142930 25 C 4.685395 4.171394 7.312140 5.296742 4.834327 26 C 9.124472 9.134619 2.509991 10.489726 10.501859 27 C 8.074426 7.529741 2.484106 9.380824 8.907816 28 C 10.313892 10.123483 3.780464 11.671820 11.503569 29 C 9.393292 8.695337 3.763727 10.681458 10.061745 30 C 10.435637 9.928698 4.269675 11.760294 11.305883 31 C 11.783413 11.148097 5.704808 13.093045 12.514809 32 H 2.751409 3.851871 4.310040 3.981767 4.822137 33 H 4.138312 4.472210 3.620813 5.461272 5.724143 34 H 2.923602 4.159665 4.700339 4.202386 5.157162 35 H 4.563384 3.834228 4.110416 5.585215 4.990105 36 H 3.374204 3.007345 5.356599 4.161285 3.855839 37 H 4.556239 4.632462 4.321514 5.524828 5.586083 38 H 3.997422 2.871699 4.913506 5.045309 4.186117 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163299 8.902251 3.399921 1.083116 42 H 3.414562 4.632636 7.091808 4.060821 5.146068 43 H 7.573218 8.317964 2.212406 8.918448 9.575399 44 H 5.569857 4.710402 8.037835 6.064802 5.264535 45 H 9.262240 9.535608 2.740303 10.628132 10.875714 46 H 7.297653 6.559064 2.673467 8.561870 7.928766 47 H 11.253148 11.158429 4.654719 12.618739 12.536236 48 H 9.718716 8.766118 4.630887 10.953021 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844328 2.537826 9.783699 0.000000 25 C 2.091393 7.716371 5.337608 8.016590 0.000000 26 C 8.970004 3.031375 11.090907 1.400558 9.219868 27 C 7.913565 3.763521 9.722094 1.400302 7.724061 28 C 10.000725 4.411471 12.189548 2.421721 10.039186 29 C 9.061574 4.946482 10.952496 2.422072 8.679603 30 C 10.042900 5.207790 12.128157 2.794147 9.795139 31 C 11.275038 6.618963 13.399874 4.229302 10.875911 32 H 4.832791 4.220996 4.847040 5.694017 5.970494 33 H 3.238776 3.841941 6.110399 4.619044 3.884619 34 H 2.644441 4.520555 5.145935 5.959144 4.136296 35 H 6.343656 4.880919 5.734591 4.919084 6.513716 36 H 6.019731 5.791727 4.337010 6.413590 6.495819 37 H 6.910558 4.656846 5.955430 5.393348 7.551927 38 H 3.704339 5.656411 5.086933 5.589531 3.183998 39 H 4.594709 7.261941 3.369083 7.390189 4.181227 40 H 4.723386 8.516584 2.161418 9.974083 6.027765 41 H 5.582916 9.420938 2.144300 9.812203 5.307568 42 H 1.080323 6.936729 4.875451 8.215158 3.150750 43 H 7.627737 1.079889 9.814908 2.942627 8.520989 44 H 3.135670 8.553256 5.900986 8.606417 1.080418 45 H 9.185431 2.744335 11.344480 2.162238 9.660060 46 H 7.223815 4.025722 8.807948 2.146646 6.915122 47 H 10.900786 5.074519 13.184994 3.404343 11.001680 48 H 9.329070 5.884783 11.093806 3.405026 8.709225 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435156 32 H 6.803721 6.149686 8.073710 7.528156 8.391179 33 H 5.758948 4.830555 6.833900 6.069292 6.967625 34 H 7.025210 6.364702 8.232660 7.674897 8.519516 35 H 6.212866 4.763034 7.164332 5.943629 7.049479 36 H 7.669961 6.423681 8.739166 7.662420 8.737013 37 H 6.492294 5.654818 7.606796 6.901435 7.786365 38 H 6.948989 5.179138 7.790938 6.255691 7.490811 39 H 8.783233 6.971786 9.664336 8.044709 9.337178 40 H 11.151330 10.208031 12.382159 11.535928 12.559342 41 H 11.193955 9.449610 12.122887 10.524901 11.819762 42 H 9.272497 8.450353 10.385369 9.655942 10.560205 43 H 2.929247 4.299344 4.257649 5.300006 5.282695 44 H 9.813474 8.163333 10.525525 8.999801 10.154611 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282098 3.310852 0.000000 34 H 9.883875 2.593216 1.778188 0.000000 35 H 8.298814 3.058448 4.284856 4.731617 0.000000 36 H 10.024740 2.492396 4.744208 4.530216 1.775857 37 H 9.105239 2.474202 4.898341 4.856634 1.774408 38 H 8.657933 4.034869 2.573320 3.479223 3.482204 39 H 10.487597 4.308082 4.508497 4.616913 3.521166 40 H 13.918812 4.511534 6.141417 4.677859 6.460459 41 H 12.965117 5.798288 6.571212 6.156885 5.546327 42 H 11.840560 4.756648 3.631757 2.540475 6.742611 43 H 6.622571 5.156267 4.672182 5.294762 5.939026 44 H 11.140238 6.907513 4.774929 5.187967 7.120485 45 H 4.583583 6.827944 6.013132 7.077822 6.645048 46 H 4.597190 5.590492 4.285814 5.829842 3.961669 47 H 2.675920 8.947404 7.748255 9.090536 8.164344 48 H 2.675821 8.060428 6.520232 8.178015 6.188985 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816086 0.000000 39 H 3.154562 4.693016 2.392686 0.000000 40 H 4.968632 6.177918 6.022877 4.948371 0.000000 41 H 4.521351 6.287884 4.732905 2.493788 4.298143 42 H 6.245741 7.042991 4.521809 5.253122 4.320206 43 H 6.830261 5.623422 6.644890 8.319733 9.356418 44 H 7.183594 8.308030 3.707796 4.555660 6.826781 45 H 7.949701 6.654881 7.500671 9.294883 11.201958 46 H 5.632504 5.100684 4.220747 5.945025 9.441390 47 H 9.706973 8.492642 8.837120 10.725132 13.291807 48 H 7.932991 7.349240 6.311288 8.010017 11.864781 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464135 7.607835 0.000000 44 H 5.538033 4.166697 9.360859 0.000000 45 H 11.637433 9.366048 2.294986 10.335408 0.000000 46 H 8.426559 7.829856 4.766141 7.324276 4.295011 47 H 13.175867 11.238822 4.714290 11.498298 2.454708 48 H 10.460489 10.016976 6.315942 8.906233 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627082 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551548085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130403213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3431 3134. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003580 -0.000002332 2 9 0.000000420 -0.000002310 -0.000000329 3 9 -0.000000392 0.000002050 0.000000484 4 8 -0.000000364 0.000001766 0.000000657 5 7 0.000000039 -0.000000947 0.000003317 6 7 -0.000000028 -0.000000529 -0.000001668 7 7 0.000000022 0.000000606 0.000004208 8 7 0.000000311 -0.000000827 0.000005808 9 7 -0.000000417 0.000001928 -0.000000585 10 6 -0.000000035 0.000000198 0.000000187 11 6 0.000000039 -0.000000411 -0.000001830 12 6 0.000000319 -0.000001413 0.000001512 13 6 -0.000000091 0.000000685 0.000000382 14 6 -0.000000290 0.000001219 -0.000003074 15 6 0.000000235 -0.000001143 -0.000001939 16 6 0.000000191 -0.000000538 -0.000000117 17 6 -0.000000434 0.000002456 0.000000573 18 6 0.000000302 -0.000001545 -0.000001793 19 6 -0.000000093 -0.000000163 -0.000000040 20 6 -0.000000486 0.000002934 0.000000695 21 6 0.000000440 -0.000001628 0.000004370 22 6 0.000000496 -0.000003267 -0.000002203 23 6 -0.000000215 0.000001585 0.000000525 24 6 0.000000133 -0.000000835 -0.000001597 25 6 0.000000053 0.000000616 0.000005597 26 6 0.000000216 -0.000001837 -0.000002112 27 6 -0.000000194 0.000000914 -0.000000767 28 6 0.000000161 -0.000001088 -0.000001921 29 6 -0.000000298 0.000001662 -0.000000622 30 6 -0.000000166 0.000000578 -0.000001005 31 6 -0.000000132 0.000001425 -0.000000899 32 1 0.000000178 -0.000001449 -0.000002178 33 1 0.000000299 -0.000001480 0.000001637 34 1 0.000000480 -0.000002607 0.000001124 35 1 -0.000000461 0.000002204 -0.000002771 36 1 -0.000000388 0.000001759 -0.000003104 37 1 -0.000000208 0.000000704 -0.000004527 38 1 -0.000000232 0.000001818 0.000001954 39 1 -0.000000622 0.000003441 0.000000819 40 1 0.000000232 -0.000001175 -0.000000157 41 1 -0.000000729 0.000004296 0.000000997 42 1 0.000000593 -0.000002928 0.000003813 43 1 0.000000744 -0.000004435 -0.000002379 44 1 -0.000000169 0.000001670 0.000006694 45 1 0.000000498 -0.000003163 -0.000002689 46 1 -0.000000332 0.000001698 -0.000000487 47 1 0.000000293 -0.000001896 -0.000002224 48 1 -0.000000527 0.000002985 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 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 92 123 DE= 3.09D-11 DEPred=-9.35D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00307 0.00377 0.00460 0.00538 0.00700 Eigenvalues --- 0.00874 0.00912 0.01322 0.01532 0.01656 Eigenvalues --- 0.01733 0.01878 0.01958 0.02090 0.02105 Eigenvalues --- 0.02149 0.02165 0.02183 0.02200 0.02203 Eigenvalues --- 0.02211 0.02223 0.02228 0.02251 0.02270 Eigenvalues --- 0.02277 0.02285 0.02321 0.02419 0.02500 Eigenvalues --- 0.02525 0.02704 0.02950 0.03742 0.03958 Eigenvalues --- 0.05011 0.05298 0.05340 0.05508 0.05612 Eigenvalues --- 0.05693 0.06100 0.06445 0.06556 0.07222 Eigenvalues --- 0.07796 0.08159 0.08603 0.09341 0.12327 Eigenvalues --- 0.14648 0.15375 0.15543 0.15926 0.15970 Eigenvalues --- 0.15997 0.16001 0.16001 0.16007 0.16021 Eigenvalues --- 0.16047 0.16105 0.16170 0.16493 0.17150 Eigenvalues --- 0.17804 0.19915 0.21739 0.21987 0.22237 Eigenvalues --- 0.22834 0.23098 0.23289 0.24002 0.24152 Eigenvalues --- 0.24341 0.24762 0.24909 0.25029 0.25418 Eigenvalues --- 0.25566 0.25830 0.26210 0.26759 0.27857 Eigenvalues --- 0.28977 0.29215 0.29955 0.31110 0.32241 Eigenvalues --- 0.32656 0.32928 0.33938 0.34514 0.34540 Eigenvalues --- 0.34605 0.34666 0.34794 0.35064 0.35148 Eigenvalues --- 0.35489 0.35495 0.35508 0.35636 0.35670 Eigenvalues --- 0.35756 0.35798 0.36013 0.36073 0.36298 Eigenvalues --- 0.36550 0.40536 0.41756 0.42081 0.42681 Eigenvalues --- 0.43121 0.43523 0.44316 0.45962 0.46388 Eigenvalues --- 0.46578 0.46890 0.47571 0.47735 0.48055 Eigenvalues --- 0.48127 0.49039 0.49522 0.50466 0.52167 Eigenvalues --- 0.52417 0.53504 0.55367 0.56455 0.61657 Eigenvalues --- 0.64359 0.65741 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.27306657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72562 0.27438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20535 0.00000 -0.00000 0.00000 -0.00000 2.20535 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11999 -0.00000 -0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 -0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 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0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.353900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700263 2.596327 2 9 0 -3.549666 -1.002013 1.765908 3 9 0 -6.991685 -0.957353 -1.399749 4 8 0 -0.814810 0.237201 -1.265026 5 7 0 -2.120123 2.019273 0.700945 6 7 0 1.556027 -1.052318 0.249751 7 7 0 -1.849541 2.725943 -0.421250 8 7 0 -3.659742 3.572191 0.623224 9 7 0 8.633995 0.988731 -1.670980 10 6 0 -1.514325 -0.222071 -0.134157 11 6 0 -0.878576 -1.580383 0.289263 12 6 0 -1.368069 0.817729 1.004630 13 6 0 -2.998790 -0.433050 -0.467719 14 6 0 -0.819051 -2.561660 -0.885902 15 6 0 0.489753 -1.407737 0.898001 16 6 0 -3.943014 -0.807277 0.486949 17 6 0 -3.470912 -0.246515 -1.766915 18 6 0 2.659375 -0.983851 1.074635 19 6 0 -5.286035 -0.989789 0.207506 20 6 0 -4.810004 -0.418950 -2.100427 21 6 0 -3.204877 2.529807 1.300473 22 6 0 2.418028 -1.299643 2.383134 23 6 0 -5.695229 -0.787691 -1.101157 24 6 0 3.954500 -0.573915 0.498159 25 6 0 -2.799929 3.644698 -0.422014 26 6 0 5.152632 -0.726655 1.207181 27 6 0 3.991164 -0.017172 -0.786185 28 6 0 6.358191 -0.324371 0.655406 29 6 0 5.191298 0.386613 -1.349583 30 6 0 6.380421 0.235351 -0.627564 31 6 0 7.626711 0.651708 -1.204694 32 1 0 -1.529839 -1.997156 1.062289 33 1 0 -0.314046 1.082038 1.108811 34 1 0 -1.736543 0.429504 1.953000 35 1 0 -0.160760 -2.178902 -1.666574 36 1 0 -1.815326 -2.714724 -1.307443 37 1 0 -0.436288 -3.526736 -0.545881 38 1 0 -1.013354 1.183867 -1.365572 39 1 0 -2.758260 0.035231 -2.532145 40 1 0 -5.982871 -1.277188 0.984360 41 1 0 -5.163842 -0.271708 -3.113472 42 1 0 -3.614400 2.120734 2.212639 43 1 0 3.102977 -1.306412 3.217976 44 1 0 -2.867355 4.390616 -1.200706 45 1 0 5.153016 -1.174017 2.194835 46 1 0 3.064991 0.097214 -1.336630 47 1 0 7.281087 -0.447438 1.210460 48 1 0 5.211055 0.819326 -2.343346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073807 3.507978 6.083201 2.957138 0.000000 6 N 2.560102 5.326289 8.705932 3.094880 4.811687 7 N 5.960351 4.644538 6.400451 2.824263 1.353484 8 N 7.159486 4.716056 5.975870 4.772975 2.188155 9 N 9.347891 12.814712 15.748736 9.487335 11.060701 10 C 3.850938 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372678 2.392382 3.829941 12 C 3.663055 2.941151 6.368439 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113496 6.398379 2.824426 5.019544 15 C 1.744963 4.151479 7.839286 3.014364 4.312155 16 C 5.234454 1.352176 3.588391 3.734436 3.370180 17 C 6.251617 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247429 9.963244 4.362905 5.657030 19 C 6.542922 2.333184 2.343834 4.864742 4.395559 20 C 7.400459 4.108158 2.353839 4.134006 4.585639 21 C 5.943221 3.579003 5.813037 4.189301 1.340436 22 C 1.715500 6.006906 10.147416 5.110989 5.868541 23 C 7.498079 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622529 11.116116 5.149082 6.608085 25 C 7.097748 5.190474 6.301242 4.032666 2.089301 26 C 4.705409 8.724562 12.423113 6.530788 7.790337 27 C 4.969012 8.021671 11.040080 4.836464 6.611089 28 C 6.079410 9.992899 13.521964 7.446836 8.796394 29 C 6.287241 9.382911 12.256992 6.008561 7.767054 30 C 6.759311 10.289140 13.447380 7.223414 8.786726 31 C 8.190314 11.682066 14.707978 8.451907 10.025092 32 H 2.775152 2.359044 6.080673 3.304545 4.075623 33 H 3.333964 3.904392 7.419086 2.568972 2.075253 34 H 3.346745 2.317684 6.385986 3.352949 2.059646 35 H 4.388159 4.965046 6.944416 2.535070 5.202781 36 H 4.787444 3.922600 5.467318 3.117161 5.151432 37 H 3.827441 4.627279 7.092534 3.850671 5.928582 38 H 5.212731 4.584442 6.350309 0.972474 2.488641 39 H 6.458866 4.491710 4.493265 2.328815 3.846624 40 H 6.949306 2.570413 2.608444 5.836263 5.086040 41 H 8.353301 5.191075 2.597685 4.752875 5.390974 42 H 5.823614 3.155203 5.824948 4.845571 2.127998 43 H 2.452357 6.816070 11.106188 6.150536 6.684040 44 H 8.043657 6.192479 6.756514 4.633350 3.130160 45 H 4.439001 8.714943 12.667349 7.041102 8.082534 46 H 4.898497 7.388350 10.112013 3.882985 5.893337 47 H 6.779918 10.859156 14.518444 8.493545 9.732780 48 H 7.108317 9.846495 12.367450 6.149202 8.028309 6 7 8 9 10 6 N 0.000000 7 N 5.130633 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699732 12.770029 0.000000 10 C 3.203710 2.980869 4.424124 10.335196 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552078 2.430273 3.603373 10.355164 1.549004 13 C 4.652378 3.361870 4.203448 11.780959 1.536038 14 C 3.034603 5.407084 6.926119 10.128263 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509606 4.206078 4.390735 12.886561 2.574251 17 C 5.475982 3.643510 4.508985 12.168148 2.548477 18 C 1.379310 6.027484 7.803367 6.864807 4.411491 19 C 6.842478 5.100146 4.860999 14.184869 3.864185 20 C 6.815486 4.634041 4.966950 13.524316 3.842719 21 C 6.049946 2.199939 1.323682 12.302981 3.533973 22 C 2.314203 6.502465 7.985697 7.765999 4.791796 23 C 7.380765 5.253305 5.111288 14.450157 4.328392 24 C 2.458302 6.739530 8.670786 5.389314 5.516490 25 C 6.441085 1.321873 1.355381 11.804605 4.085039 26 C 3.736080 7.975126 9.822374 4.831795 6.819245 27 C 2.841581 6.463102 8.567750 4.832244 5.547750 28 C 4.873935 8.822157 10.749103 3.509358 7.912672 29 C 4.224168 7.477144 9.611493 3.509702 6.842013 30 C 5.069768 8.601040 10.653819 2.595168 7.923364 31 C 6.470883 9.732193 11.800616 1.160012 9.244894 32 H 3.327988 4.960923 5.978871 10.940283 2.140712 33 H 2.964901 2.720524 4.198850 9.370346 2.164795 34 H 3.992227 3.305066 3.917076 10.999729 2.197762 35 H 2.808710 5.334821 7.110635 9.347815 2.830129 36 H 4.068718 5.512473 6.830421 11.092162 2.771375 37 H 3.274919 6.411615 7.883668 10.194377 3.500355 38 H 3.769816 1.992222 4.082006 9.654155 1.934946 39 H 5.247359 3.538584 4.824843 11.464477 2.713656 40 H 7.577941 5.923277 5.389232 15.027907 4.725701 41 H 7.554950 5.217141 5.567834 13.930176 4.711450 42 H 6.376088 3.227751 2.152911 12.899113 3.925112 43 H 3.356780 7.350597 8.733148 7.730572 5.807931 44 H 7.162100 2.101104 2.150446 12.003127 4.923932 45 H 4.091025 8.431452 10.132184 5.633757 7.126277 46 H 2.472853 5.648075 7.819113 5.649815 4.745315 47 H 5.836536 9.803121 11.670647 3.492225 8.900452 48 H 4.856587 7.561855 9.750377 3.492463 7.155121 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836890 4.492097 17 C 3.567531 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412583 5.890422 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860069 5.831912 20 C 4.745068 4.797675 2.438531 4.689775 6.168930 21 C 4.829895 2.528359 3.456515 6.032864 5.414474 22 C 3.915445 4.551710 6.182254 4.770530 2.436298 23 C 5.075606 5.073069 2.792453 5.193305 6.529555 24 C 4.941178 5.524755 7.021467 5.352900 3.586029 25 C 5.612395 3.475239 4.082850 6.531305 6.171834 26 C 6.160106 6.704154 8.326895 6.588569 4.722489 27 C 5.226336 5.711870 7.009553 5.442658 4.126746 28 C 7.354075 7.818020 9.424771 7.674235 5.972528 29 C 6.587736 6.982369 8.278109 6.710560 5.511429 30 C 7.538601 7.939919 9.404356 7.728027 6.302940 31 C 8.919308 9.263624 10.706125 9.042027 7.720027 32 H 1.093349 2.820119 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746594 1.088989 2.863066 4.224716 3.073251 35 H 2.167668 4.191984 3.541140 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781113 3.754931 39 H 3.755498 3.879912 2.130493 3.635175 4.939397 40 H 5.160321 5.068085 3.424301 5.640282 6.474516 41 H 5.626254 5.705571 3.422498 5.392881 7.024643 42 H 4.988223 2.864107 3.753013 6.272141 5.569780 43 H 4.950271 5.422280 7.181829 5.813756 3.495924 44 H 6.467463 4.458350 4.880810 7.254571 7.021086 45 H 6.338489 6.921574 8.607564 6.861638 4.845866 46 H 4.583621 5.064845 6.148628 4.728482 3.726969 47 H 8.289286 8.743620 10.415967 8.630000 6.866004 48 H 7.054987 7.381992 8.513987 7.065224 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796947 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513232 4.145794 6.840047 4.232417 4.778883 22 C 6.655884 7.280907 1.367531 8.011364 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770103 1.475710 9.254454 9.142932 25 C 4.685396 4.171393 7.312142 5.296743 4.834326 26 C 9.124473 9.134621 2.509990 10.489727 10.501861 27 C 8.074424 7.529742 2.484106 9.380823 8.907818 28 C 10.313893 10.123486 3.780464 11.671821 11.503571 29 C 9.393289 8.695339 3.763727 10.681457 10.061747 30 C 10.435637 9.928700 4.269674 11.760294 11.305886 31 C 11.783413 11.148100 5.704807 13.093045 12.514813 32 H 2.751407 3.851871 4.310040 3.981766 4.822136 33 H 4.138312 4.472210 3.620815 5.461272 5.724143 34 H 2.923602 4.159665 4.700339 4.202385 5.157162 35 H 4.563383 3.834227 4.110417 5.585214 4.990104 36 H 3.374204 3.007347 5.356600 4.161285 3.855839 37 H 4.556239 4.632463 4.321511 5.524829 5.586084 38 H 3.997423 2.871700 4.913507 5.045310 4.186119 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414563 4.632635 7.091809 4.060822 5.146067 43 H 7.573218 8.317965 2.212406 8.918447 9.575399 44 H 5.569858 4.710400 8.037837 6.064803 5.264534 45 H 9.262242 9.535610 2.740302 10.628133 10.875715 46 H 7.297648 6.559064 2.673466 8.561867 7.928768 47 H 11.253150 11.158432 4.654719 12.618741 12.536238 48 H 9.718713 8.766119 4.630887 10.953020 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793274 8.844621 0.000000 24 C 7.844328 2.537825 9.783700 0.000000 25 C 2.091393 7.716374 5.337608 8.016590 0.000000 26 C 8.970017 3.031376 11.090908 1.400558 9.219882 27 C 7.913549 3.763518 9.722094 1.400302 7.724044 28 C 10.000735 4.411472 12.189549 2.421720 10.039198 29 C 9.061558 4.946480 10.952497 2.422072 8.679586 30 C 10.042898 5.207789 12.128158 2.794147 9.795137 31 C 11.275035 6.618962 13.399876 4.229302 10.875909 32 H 4.832792 4.220996 4.847039 5.694016 5.970494 33 H 3.238776 3.841945 6.110399 4.619044 3.884618 34 H 2.644441 4.520556 5.145934 5.959143 4.136297 35 H 6.343655 4.880920 5.734589 4.919087 6.513713 36 H 6.019732 5.791726 4.337010 6.413591 6.495819 37 H 6.910558 4.656843 5.955431 5.393347 7.551927 38 H 3.704338 5.656412 5.086935 5.589532 3.183997 39 H 4.594707 7.261943 3.369083 7.390192 4.181224 40 H 4.723388 8.516582 2.161418 9.974082 6.027766 41 H 5.582915 9.420938 2.144300 9.812205 5.307567 42 H 1.080323 6.936731 4.875451 8.215158 3.150750 43 H 7.627740 1.079889 9.814907 2.942626 8.520992 44 H 3.135670 8.553259 5.900987 8.606417 1.080418 45 H 9.185454 2.744339 11.344480 2.162238 9.660084 46 H 7.223784 4.025719 8.807948 2.146646 6.915088 47 H 10.900804 5.074520 13.184996 3.404343 11.001701 48 H 9.329044 5.884780 11.093807 3.405026 8.709196 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073709 7.528158 8.391180 33 H 5.758960 4.830539 6.833909 6.069278 6.967623 34 H 7.025218 6.364690 8.232666 7.674886 8.519514 35 H 6.212860 4.763049 7.164328 5.943642 7.049483 36 H 7.669954 6.423692 8.739161 7.662431 8.737016 37 H 6.492281 5.654831 7.606785 6.901447 7.786366 38 H 6.948995 5.179130 7.790944 6.255684 7.490811 39 H 8.783236 6.971789 9.664340 8.044712 9.337181 40 H 11.151330 10.208028 12.382159 11.535925 12.559341 41 H 11.193956 9.449613 12.122890 10.524905 11.819765 42 H 9.272509 8.450337 10.385378 9.655927 10.560202 43 H 2.929250 4.299339 4.257650 5.300001 5.282693 44 H 9.813489 8.163315 10.525538 8.999783 10.154609 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282096 3.310853 0.000000 34 H 9.883872 2.593217 1.778188 0.000000 35 H 8.298819 3.058448 4.284856 4.731617 0.000000 36 H 10.024744 2.492396 4.744209 4.530217 1.775857 37 H 9.105240 2.474202 4.898341 4.856635 1.774408 38 H 8.657933 4.034870 2.573319 3.479222 3.482203 39 H 10.487601 4.308082 4.508497 4.616913 3.521166 40 H 13.918811 4.511532 6.141417 4.677859 6.460458 41 H 12.965121 5.798287 6.571211 6.156884 5.546326 42 H 11.840557 4.756650 3.631757 2.540476 6.742610 43 H 6.622569 5.156267 4.672186 5.294763 5.939027 44 H 11.140237 6.907513 4.774928 5.187968 7.120482 45 H 4.583584 6.827940 6.013152 7.077837 6.645034 46 H 4.597191 5.590497 4.285785 5.829821 3.961696 47 H 2.675920 8.947401 7.748269 9.090547 8.164335 48 H 2.675821 8.060432 6.520211 8.177999 6.189005 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154564 4.693017 2.392687 0.000000 40 H 4.968631 6.177919 6.022879 4.948371 0.000000 41 H 4.521353 6.287885 4.732906 2.493788 4.298143 42 H 6.245742 7.042992 4.521808 5.253120 4.320208 43 H 6.830260 5.623419 6.644891 8.319735 9.356415 44 H 7.183593 8.308029 3.707794 4.555657 6.826783 45 H 7.949686 6.654857 7.500682 9.294885 11.201958 46 H 5.632525 5.100711 4.220729 5.945027 9.441386 47 H 9.706963 8.492625 8.837129 10.725135 13.291808 48 H 7.933009 7.349260 6.311275 8.010020 11.864778 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464136 7.607837 0.000000 44 H 5.538031 4.166697 9.360862 0.000000 45 H 11.637433 9.366071 2.294996 10.335434 0.000000 46 H 8.426563 7.829828 4.766135 7.324241 4.295011 47 H 13.175869 11.238839 4.714293 11.498320 2.454709 48 H 10.460494 10.016951 6.315937 8.906203 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551715137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130570247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 491 439. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000565 -0.000003514 -0.000002342 2 9 0.000000393 -0.000002296 -0.000000394 3 9 -0.000000372 0.000002049 0.000000498 4 8 -0.000000297 0.000001673 0.000000614 5 7 0.000000240 -0.000000859 0.000003251 6 7 0.000000098 -0.000000399 -0.000001675 7 7 -0.000000115 0.000000531 0.000004333 8 7 0.000000154 -0.000000680 0.000005778 9 7 -0.000000409 0.000001944 -0.000000596 10 6 -0.000000035 0.000000208 0.000000219 11 6 0.000000045 -0.000000420 -0.000001809 12 6 0.000000247 -0.000001284 0.000001551 13 6 -0.000000123 0.000000672 0.000000226 14 6 -0.000000282 0.000001178 -0.000003126 15 6 0.000000108 -0.000001298 -0.000001860 16 6 0.000000141 -0.000000571 0.000000008 17 6 -0.000000422 0.000002444 0.000000620 18 6 0.000000322 -0.000001530 -0.000001798 19 6 -0.000000003 -0.000000161 0.000000035 20 6 -0.000000493 0.000002926 0.000000708 21 6 0.000000516 -0.000001795 0.000004297 22 6 0.000000546 -0.000003307 -0.000002264 23 6 -0.000000252 0.000001611 0.000000432 24 6 0.000000088 -0.000000816 -0.000001593 25 6 0.000000148 0.000000583 0.000005636 26 6 0.000000204 -0.000001828 -0.000002118 27 6 -0.000000200 0.000000895 -0.000000775 28 6 0.000000147 -0.000001144 -0.000001737 29 6 -0.000000394 0.000001639 -0.000000649 30 6 -0.000000189 0.000000608 -0.000001069 31 6 -0.000000074 0.000001423 -0.000000904 32 1 0.000000210 -0.000001418 -0.000002196 33 1 0.000000301 -0.000001526 0.000001654 34 1 0.000000490 -0.000002612 0.000001102 35 1 -0.000000451 0.000002210 -0.000002773 36 1 -0.000000382 0.000001775 -0.000003091 37 1 -0.000000221 0.000000709 -0.000004514 38 1 -0.000000281 0.000001836 0.000001950 39 1 -0.000000594 0.000003449 0.000000831 40 1 0.000000211 -0.000001183 -0.000000161 41 1 -0.000000744 0.000004297 0.000000988 42 1 0.000000574 -0.000002900 0.000003850 43 1 0.000000738 -0.000004448 -0.000002390 44 1 -0.000000166 0.000001686 0.000006696 45 1 0.000000504 -0.000003122 -0.000002691 46 1 -0.000000291 0.000001663 -0.000000493 47 1 0.000000307 -0.000001857 -0.000002215 48 1 -0.000000510 0.000002958 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001847 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 0.000000022 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 92 124 DE= -2.50D-11 DEPred=-1.35D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00313 0.00427 0.00464 0.00529 0.00699 Eigenvalues --- 0.00879 0.00912 0.01323 0.01532 0.01653 Eigenvalues --- 0.01732 0.01879 0.01958 0.02091 0.02105 Eigenvalues --- 0.02149 0.02166 0.02183 0.02200 0.02203 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02321 0.02419 0.02500 Eigenvalues --- 0.02525 0.02704 0.02947 0.03742 0.03958 Eigenvalues --- 0.05009 0.05302 0.05343 0.05506 0.05612 Eigenvalues --- 0.05694 0.06106 0.06444 0.06557 0.07223 Eigenvalues --- 0.07796 0.08161 0.08600 0.09342 0.12327 Eigenvalues --- 0.14648 0.15352 0.15537 0.15924 0.15970 Eigenvalues --- 0.15997 0.16001 0.16002 0.16007 0.16020 Eigenvalues --- 0.16048 0.16102 0.16170 0.16497 0.17150 Eigenvalues --- 0.17799 0.19912 0.21784 0.21986 0.22247 Eigenvalues --- 0.22836 0.23102 0.23284 0.23995 0.24151 Eigenvalues --- 0.24347 0.24755 0.24908 0.25026 0.25418 Eigenvalues --- 0.25569 0.25832 0.26210 0.26752 0.27875 Eigenvalues --- 0.28979 0.29218 0.29962 0.31124 0.32247 Eigenvalues --- 0.32664 0.32943 0.33952 0.34514 0.34540 Eigenvalues --- 0.34615 0.34666 0.34795 0.35086 0.35161 Eigenvalues --- 0.35489 0.35494 0.35509 0.35635 0.35672 Eigenvalues --- 0.35765 0.35798 0.36013 0.36073 0.36300 Eigenvalues --- 0.36541 0.40481 0.41816 0.42075 0.42682 Eigenvalues --- 0.43118 0.43515 0.44285 0.45951 0.46381 Eigenvalues --- 0.46549 0.46889 0.47584 0.47731 0.48029 Eigenvalues --- 0.48136 0.49035 0.49504 0.50458 0.52224 Eigenvalues --- 0.52457 0.53504 0.55349 0.56462 0.61652 Eigenvalues --- 0.64401 0.65739 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.33443414D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12764147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 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2.11080 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 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0.00000 3.13450 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92625 -0.00000 0.00000 -0.00000 -0.00000 -2.92625 D90 0.21696 -0.00000 0.00000 -0.00000 -0.00000 0.21696 D91 0.22996 -0.00000 0.00000 -0.00000 -0.00000 0.22996 D92 -2.91001 -0.00000 0.00000 -0.00000 -0.00000 -2.91002 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.248264D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700263 2.596326 2 9 0 -3.549666 -1.002014 1.765908 3 9 0 -6.991686 -0.957352 -1.399748 4 8 0 -0.814811 0.237201 -1.265027 5 7 0 -2.120122 2.019273 0.700945 6 7 0 1.556027 -1.052319 0.249751 7 7 0 -1.849540 2.725942 -0.421249 8 7 0 -3.659740 3.572193 0.623225 9 7 0 8.633995 0.988732 -1.670979 10 6 0 -1.514325 -0.222072 -0.134157 11 6 0 -0.878576 -1.580384 0.289262 12 6 0 -1.368069 0.817729 1.004630 13 6 0 -2.998791 -0.433051 -0.467719 14 6 0 -0.819051 -2.561661 -0.885903 15 6 0 0.489753 -1.407737 0.898000 16 6 0 -3.943014 -0.807278 0.486949 17 6 0 -3.470913 -0.246515 -1.766915 18 6 0 2.659374 -0.983851 1.074634 19 6 0 -5.286036 -0.989790 0.207506 20 6 0 -4.810005 -0.418950 -2.100427 21 6 0 -3.204876 2.529808 1.300473 22 6 0 2.418028 -1.299644 2.383133 23 6 0 -5.695230 -0.787690 -1.101156 24 6 0 3.954500 -0.573915 0.498159 25 6 0 -2.799926 3.644699 -0.422013 26 6 0 5.152631 -0.726652 1.207182 27 6 0 3.991164 -0.017175 -0.786186 28 6 0 6.358190 -0.324368 0.655408 29 6 0 5.191299 0.386611 -1.349584 30 6 0 6.380421 0.235351 -0.627563 31 6 0 7.626711 0.651709 -1.204694 32 1 0 -1.529839 -1.997157 1.062288 33 1 0 -0.314046 1.082037 1.108811 34 1 0 -1.736544 0.429503 1.953000 35 1 0 -0.160760 -2.178902 -1.666575 36 1 0 -1.815326 -2.714724 -1.307444 37 1 0 -0.436288 -3.526736 -0.545883 38 1 0 -1.013355 1.183867 -1.365572 39 1 0 -2.758261 0.035232 -2.532145 40 1 0 -5.982871 -1.277189 0.984361 41 1 0 -5.163843 -0.271707 -3.113471 42 1 0 -3.614399 2.120735 2.212639 43 1 0 3.102976 -1.306413 3.217975 44 1 0 -2.867352 4.390618 -1.200705 45 1 0 5.153015 -1.174012 2.194837 46 1 0 3.064991 0.097209 -1.336632 47 1 0 7.281086 -0.447432 1.210463 48 1 0 5.211055 0.819321 -2.343348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073806 3.507979 6.083201 2.957138 0.000000 6 N 2.560102 5.326289 8.705932 3.094880 4.811686 7 N 5.960350 4.644539 6.400452 2.824263 1.353483 8 N 7.159485 4.716059 5.975873 4.772975 2.188156 9 N 9.347891 12.814712 15.748737 9.487335 11.060700 10 C 3.850937 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372678 2.392382 3.829941 12 C 3.663054 2.941152 6.368439 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113496 6.398380 2.824425 5.019544 15 C 1.744963 4.151479 7.839287 3.014364 4.312155 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251617 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247429 9.963244 4.362905 5.657030 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585639 21 C 5.943220 3.579005 5.813038 4.189302 1.340436 22 C 1.715500 6.006905 10.147416 5.110989 5.868540 23 C 7.498079 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622529 11.116116 5.149083 6.608084 25 C 7.097746 5.190477 6.301245 4.032666 2.089301 26 C 4.705409 8.724561 12.423113 6.530788 7.790335 27 C 4.969012 8.021671 11.040081 4.836465 6.611090 28 C 6.079410 9.992898 13.521964 7.446836 8.796392 29 C 6.287241 9.382911 12.256992 6.008562 7.767054 30 C 6.759311 10.289140 13.447380 7.223415 8.786726 31 C 8.190314 11.682066 14.707979 8.451908 10.025091 32 H 2.775152 2.359044 6.080673 3.304544 4.075624 33 H 3.333963 3.904392 7.419086 2.568972 2.075253 34 H 3.346745 2.317684 6.385985 3.352949 2.059646 35 H 4.388159 4.965046 6.944417 2.535069 5.202781 36 H 4.787444 3.922601 5.467318 3.117161 5.151432 37 H 3.827441 4.627279 7.092535 3.850671 5.928582 38 H 5.212730 4.584443 6.350309 0.972474 2.488640 39 H 6.458866 4.491710 4.493266 2.328815 3.846623 40 H 6.949306 2.570413 2.608444 5.836263 5.086041 41 H 8.353301 5.191075 2.597685 4.752875 5.390974 42 H 5.823614 3.155205 5.824948 4.845571 2.127998 43 H 2.452357 6.816069 11.106188 6.150537 6.684039 44 H 8.043655 6.192481 6.756518 4.633351 3.130160 45 H 4.439001 8.714942 12.667349 7.041102 8.082530 46 H 4.898498 7.388351 10.112014 3.882987 5.893340 47 H 6.779917 10.859155 14.518444 8.493545 9.732777 48 H 7.108318 9.846496 12.367451 6.149203 8.028311 6 7 8 9 10 6 N 0.000000 7 N 5.130632 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699731 12.770026 0.000000 10 C 3.203710 2.980869 4.424125 10.335196 0.000000 11 C 2.491527 4.471246 5.864763 10.046488 1.558355 12 C 3.552078 2.430273 3.603374 10.355164 1.549004 13 C 4.652378 3.361871 4.203449 11.780960 1.536038 14 C 3.034603 5.407084 6.926120 10.128263 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509606 4.206079 4.390738 12.886562 2.574251 17 C 5.475983 3.643511 4.508986 12.168149 2.548477 18 C 1.379310 6.027483 7.803366 6.864807 4.411491 19 C 6.842479 5.100147 4.861003 14.184869 3.864185 20 C 6.815487 4.634041 4.966952 13.524317 3.842718 21 C 6.049946 2.199939 1.323682 12.302980 3.533973 22 C 2.314203 6.502464 7.985695 7.765999 4.791796 23 C 7.380766 5.253306 5.111291 14.450158 4.328392 24 C 2.458302 6.739529 8.670784 5.389314 5.516490 25 C 6.441085 1.321873 1.355381 11.804603 4.085039 26 C 3.736080 7.975124 9.822371 4.831796 6.819245 27 C 2.841581 6.463103 8.567750 4.832245 5.547751 28 C 4.873935 8.822155 10.749100 3.509358 7.912672 29 C 4.224167 7.477144 9.611493 3.509702 6.842013 30 C 5.069768 8.601039 10.653817 2.595168 7.923364 31 C 6.470883 9.732192 11.800614 1.160012 9.244895 32 H 3.327988 4.960923 5.978872 10.940283 2.140712 33 H 2.964900 2.720524 4.198850 9.370346 2.164795 34 H 3.992227 3.305066 3.917076 10.999729 2.197762 35 H 2.808710 5.334821 7.110636 9.347815 2.830129 36 H 4.068718 5.512473 6.830422 11.092162 2.771375 37 H 3.274919 6.411615 7.883670 10.194378 3.500355 38 H 3.769816 1.992222 4.082006 9.654155 1.934946 39 H 5.247360 3.538584 4.824843 11.464478 2.713655 40 H 7.577941 5.923278 5.389236 15.027907 4.725701 41 H 7.554950 5.217141 5.567835 13.930177 4.711450 42 H 6.376089 3.227751 2.152911 12.899112 3.925112 43 H 3.356780 7.350596 8.733147 7.730572 5.807930 44 H 7.162099 2.101104 2.150446 12.003124 4.923933 45 H 4.091026 8.431448 10.132180 5.633757 7.126277 46 H 2.472852 5.648078 7.819116 5.649815 4.745316 47 H 5.836536 9.803117 11.670643 3.492226 8.900452 48 H 4.856586 7.561857 9.750378 3.492463 7.155122 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836890 4.492097 17 C 3.567531 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412583 5.890422 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860069 5.831912 20 C 4.745068 4.797674 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456516 6.032864 5.414474 22 C 3.915445 4.551710 6.182254 4.770531 2.436298 23 C 5.075606 5.073069 2.792453 5.193306 6.529555 24 C 4.941178 5.524755 7.021468 5.352900 3.586029 25 C 5.612396 3.475239 4.082851 6.531306 6.171834 26 C 6.160106 6.704153 8.326895 6.588570 4.722490 27 C 5.226336 5.711871 7.009554 5.442657 4.126746 28 C 7.354076 7.818019 9.424771 7.674236 5.972529 29 C 6.587736 6.982370 8.278109 6.710559 5.511429 30 C 7.538601 7.939919 9.404357 7.728027 6.302940 31 C 8.919308 9.263624 10.706125 9.042028 7.720027 32 H 1.093349 2.820120 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863066 4.224716 3.073251 35 H 2.167668 4.191984 3.541140 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781113 3.754931 39 H 3.755498 3.879911 2.130493 3.635175 4.939397 40 H 5.160321 5.068085 3.424301 5.640283 6.474516 41 H 5.626255 5.705570 3.422498 5.392881 7.024644 42 H 4.988225 2.864107 3.753014 6.272142 5.569780 43 H 4.950271 5.422279 7.181828 5.813756 3.495924 44 H 6.467464 4.458351 4.880812 7.254572 7.021085 45 H 6.338489 6.921571 8.607564 6.861639 4.845867 46 H 4.583620 5.064848 6.148629 4.728480 3.726969 47 H 8.289287 8.743619 10.415966 8.630001 6.866005 48 H 7.054986 7.381994 8.513988 7.065222 6.144658 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145795 6.840046 4.232419 4.778884 22 C 6.655884 7.280907 1.367531 8.011364 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770103 1.475710 9.254454 9.142932 25 C 4.685398 4.171394 7.312140 5.296746 4.834328 26 C 9.124473 9.134621 2.509990 10.489726 10.501861 27 C 8.074424 7.529743 2.484106 9.380823 8.907819 28 C 10.313893 10.123487 3.780464 11.671821 11.503572 29 C 9.393290 8.695339 3.763727 10.681458 10.061748 30 C 10.435637 9.928701 4.269674 11.760294 11.305887 31 C 11.783414 11.148101 5.704807 13.093046 12.514814 32 H 2.751407 3.851871 4.310040 3.981766 4.822136 33 H 4.138312 4.472210 3.620814 5.461272 5.724143 34 H 2.923601 4.159664 4.700340 4.202385 5.157161 35 H 4.563383 3.834228 4.110418 5.585214 4.990104 36 H 3.374204 3.007347 5.356600 4.161285 3.855840 37 H 4.556240 4.632464 4.321512 5.524829 5.586085 38 H 3.997424 2.871700 4.913507 5.045311 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414565 4.632636 7.091808 4.060824 5.146067 43 H 7.573217 8.317965 2.212405 8.918447 9.575399 44 H 5.569860 4.710402 8.037835 6.064806 5.264537 45 H 9.262241 9.535610 2.740302 10.628132 10.875715 46 H 7.297649 6.559065 2.673466 8.561868 7.928769 47 H 11.253149 11.158433 4.654719 12.618740 12.536239 48 H 9.718714 8.766120 4.630887 10.953020 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793275 8.844621 0.000000 24 C 7.844327 2.537825 9.783700 0.000000 25 C 2.091393 7.716373 5.337611 8.016588 0.000000 26 C 8.970014 3.031376 11.090908 1.400558 9.219878 27 C 7.913549 3.763518 9.722095 1.400302 7.724044 28 C 10.000733 4.411471 12.189549 2.421720 10.039194 29 C 9.061558 4.946480 10.952497 2.422072 8.679585 30 C 10.042896 5.207789 12.128159 2.794147 9.795135 31 C 11.275034 6.618962 13.399877 4.229302 10.875906 32 H 4.832793 4.220996 4.847039 5.694016 5.970495 33 H 3.238776 3.841943 6.110399 4.619043 3.884618 34 H 2.644441 4.520556 5.145933 5.959143 4.136297 35 H 6.343656 4.880920 5.734590 4.919087 6.513713 36 H 6.019734 5.791726 4.337011 6.413591 6.495820 37 H 6.910559 4.656844 5.955432 5.393347 7.551927 38 H 3.704338 5.656412 5.086935 5.589532 3.183997 39 H 4.594707 7.261943 3.369083 7.390193 4.181225 40 H 4.723390 8.516581 2.161418 9.974082 6.027769 41 H 5.582915 9.420938 2.144300 9.812205 5.307568 42 H 1.080323 6.936730 4.875452 8.215157 3.150750 43 H 7.627739 1.079889 9.814907 2.942626 8.520990 44 H 3.135670 8.553257 5.900990 8.606415 1.080418 45 H 9.185450 2.744338 11.344480 2.162238 9.660080 46 H 7.223787 4.025719 8.807949 2.146646 6.915090 47 H 10.900800 5.074520 13.184996 3.404343 11.001696 48 H 9.329046 5.884781 11.093808 3.405026 8.709197 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073709 7.528158 8.391180 33 H 5.758958 4.830541 6.833907 6.069279 6.967623 34 H 7.025217 6.364692 8.232666 7.674888 8.519514 35 H 6.212861 4.763048 7.164329 5.943641 7.049483 36 H 7.669955 6.423691 8.739162 7.662431 8.737016 37 H 6.492282 5.654830 7.606786 6.901445 7.786366 38 H 6.948995 5.179131 7.790944 6.255685 7.490811 39 H 8.783236 6.971790 9.664340 8.044713 9.337182 40 H 11.151329 10.208029 12.382159 11.535926 12.559341 41 H 11.193957 9.449614 12.122890 10.524906 11.819766 42 H 9.272507 8.450338 10.385376 9.655927 10.560201 43 H 2.929249 4.299340 4.257650 5.300001 5.282693 44 H 9.813486 8.163315 10.525534 8.999783 10.154607 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282096 3.310853 0.000000 34 H 9.883873 2.593217 1.778188 0.000000 35 H 8.298819 3.058448 4.284856 4.731617 0.000000 36 H 10.024744 2.492396 4.744209 4.530217 1.775857 37 H 9.105240 2.474202 4.898341 4.856636 1.774408 38 H 8.657933 4.034870 2.573319 3.479222 3.482203 39 H 10.487602 4.308083 4.508497 4.616912 3.521166 40 H 13.918812 4.511532 6.141417 4.677858 6.460458 41 H 12.965123 5.798287 6.571211 6.156883 5.546327 42 H 11.840556 4.756651 3.631757 2.540476 6.742611 43 H 6.622569 5.156267 4.672184 5.294763 5.939027 44 H 11.140234 6.907514 4.774928 5.187968 7.120482 45 H 4.583584 6.827940 6.013149 7.077836 6.645037 46 H 4.597191 5.590496 4.285788 5.829823 3.961693 47 H 2.675920 8.947401 7.748267 9.090545 8.164337 48 H 2.675821 8.060432 6.520213 8.178001 6.189003 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154564 4.693017 2.392687 0.000000 40 H 4.968632 6.177919 6.022879 4.948371 0.000000 41 H 4.521353 6.287886 4.732906 2.493788 4.298143 42 H 6.245743 7.042993 4.521808 5.253120 4.320210 43 H 6.830260 5.623420 6.644891 8.319735 9.356415 44 H 7.183595 8.308030 3.707794 4.555658 6.826786 45 H 7.949688 6.654860 7.500681 9.294886 11.201957 46 H 5.632523 5.100707 4.220731 5.945028 9.441387 47 H 9.706965 8.492627 8.837128 10.725136 13.291808 48 H 7.933008 7.349257 6.311277 8.010021 11.864779 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464136 7.607836 0.000000 44 H 5.538034 4.166697 9.360860 0.000000 45 H 11.637433 9.366067 2.294995 10.335429 0.000000 46 H 8.426564 7.829830 4.766135 7.324243 4.295011 47 H 13.175869 11.238836 4.714292 11.498315 2.454709 48 H 10.460495 10.016953 6.315937 8.906204 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551092961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129948133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 1 cycles NFock= 1 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 0.000000601 -0.000003585 -0.000002337 2 9 0.000000401 -0.000002277 -0.000000340 3 9 -0.000000331 0.000002034 0.000000492 4 8 -0.000000269 0.000001699 0.000000661 5 7 0.000000259 -0.000000965 0.000003529 6 7 -0.000000069 -0.000000454 -0.000001660 7 7 0.000000185 0.000000776 0.000004078 8 7 0.000000356 -0.000001024 0.000005737 9 7 -0.000000225 0.000001960 -0.000000680 10 6 -0.000000017 0.000000169 0.000000126 11 6 0.000000030 -0.000000394 -0.000001769 12 6 0.000000353 -0.000001431 0.000001521 13 6 -0.000000107 0.000000716 0.000000327 14 6 -0.000000278 0.000001192 -0.000003112 15 6 0.000000273 -0.000001156 -0.000001936 16 6 0.000000051 -0.000000565 -0.000000070 17 6 -0.000000430 0.000002427 0.000000586 18 6 0.000000126 -0.000001592 -0.000001874 19 6 0.000000044 -0.000000134 0.000000050 20 6 -0.000000516 0.000002896 0.000000697 21 6 0.000000208 -0.000001462 0.000004281 22 6 0.000000526 -0.000003305 -0.000002120 23 6 -0.000000291 0.000001612 0.000000439 24 6 0.000000129 -0.000000819 -0.000001601 25 6 -0.000000239 0.000000605 0.000005714 26 6 0.000000427 -0.000001897 -0.000002104 27 6 -0.000000150 0.000001082 -0.000000911 28 6 0.000000204 -0.000001116 -0.000002162 29 6 -0.000000086 0.000001739 -0.000000416 30 6 0.000000003 0.000000652 -0.000001136 31 6 -0.000000767 0.000001226 -0.000000595 32 1 0.000000202 -0.000001418 -0.000002194 33 1 0.000000318 -0.000001484 0.000001637 34 1 0.000000480 -0.000002604 0.000001131 35 1 -0.000000455 0.000002200 -0.000002764 36 1 -0.000000385 0.000001772 -0.000003097 37 1 -0.000000228 0.000000715 -0.000004510 38 1 -0.000000281 0.000001830 0.000001954 39 1 -0.000000583 0.000003436 0.000000817 40 1 0.000000208 -0.000001172 -0.000000172 41 1 -0.000000734 0.000004282 0.000000983 42 1 0.000000635 -0.000002910 0.000003801 43 1 0.000000758 -0.000004444 -0.000002362 44 1 -0.000000149 0.000001609 0.000006703 45 1 0.000000492 -0.000003230 -0.000002693 46 1 -0.000000354 0.000001752 -0.000000440 47 1 0.000000242 -0.000001966 -0.000002260 48 1 -0.000000568 0.000003024 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000891 RMS 0.000000182 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 92 125 Trust test= 0.00D+00 RLast= 6.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00071 0.00324 0.00469 0.00664 0.00775 Eigenvalues --- 0.00868 0.00912 0.01380 0.01532 0.01726 Eigenvalues --- 0.01871 0.01892 0.01959 0.02089 0.02105 Eigenvalues --- 0.02150 0.02165 0.02186 0.02199 0.02203 Eigenvalues --- 0.02212 0.02221 0.02230 0.02251 0.02272 Eigenvalues --- 0.02277 0.02285 0.02330 0.02469 0.02500 Eigenvalues --- 0.02552 0.02716 0.03173 0.03640 0.03985 Eigenvalues --- 0.05060 0.05304 0.05361 0.05603 0.05654 Eigenvalues --- 0.05705 0.06084 0.06458 0.06562 0.07244 Eigenvalues --- 0.07906 0.08152 0.08744 0.09345 0.12331 Eigenvalues --- 0.14663 0.15433 0.15775 0.15936 0.15980 Eigenvalues --- 0.15997 0.16001 0.16001 0.16007 0.16024 Eigenvalues --- 0.16049 0.16141 0.16191 0.16575 0.17197 Eigenvalues --- 0.18062 0.19899 0.21551 0.21988 0.22330 Eigenvalues --- 0.22835 0.23075 0.23418 0.24078 0.24131 Eigenvalues --- 0.24618 0.24884 0.24962 0.25111 0.25513 Eigenvalues --- 0.25561 0.25934 0.26211 0.26984 0.28205 Eigenvalues --- 0.29029 0.29211 0.29941 0.31414 0.32395 Eigenvalues --- 0.32674 0.33103 0.34102 0.34513 0.34538 Eigenvalues --- 0.34612 0.34678 0.34794 0.35056 0.35214 Eigenvalues --- 0.35488 0.35494 0.35528 0.35637 0.35697 Eigenvalues --- 0.35790 0.35869 0.36023 0.36080 0.36303 Eigenvalues --- 0.36666 0.40994 0.41757 0.42200 0.42707 Eigenvalues --- 0.43130 0.43576 0.44933 0.45988 0.46487 Eigenvalues --- 0.46872 0.47476 0.47581 0.47779 0.48097 Eigenvalues --- 0.48798 0.49060 0.50338 0.51349 0.52339 Eigenvalues --- 0.52985 0.53513 0.55840 0.56688 0.62350 Eigenvalues --- 0.64732 0.66223 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.66277465D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01192 0.98808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 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R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 -0.00000 0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 -0.00000 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1.98580 0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 -0.00000 2.18405 A39 2.08221 0.00000 -0.00000 0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 0.00000 0.00000 2.07397 A47 2.20535 0.00000 -0.00000 0.00000 -0.00000 2.20535 A48 2.04650 0.00000 0.00000 -0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 -0.00000 -0.00000 0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 -0.00000 0.00000 2.09696 A54 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 -0.00000 0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 -0.00000 0.00000 2.21421 A57 1.92094 -0.00000 -0.00000 0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 -0.00000 0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 -0.00000 0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 -0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 -0.00000 0.00000 2.00255 A67 2.12368 -0.00000 -0.00000 0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 0.00000 2.15694 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A71 2.07402 0.00000 0.00000 -0.00000 0.00000 2.07402 A72 2.10756 -0.00000 -0.00000 0.00000 -0.00000 2.10756 A73 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0.00000 -0.00071 D25 3.13558 0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 -0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 -0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13858 -0.00000 -0.00000 0.00000 0.00000 3.13858 D30 -0.92187 0.00000 -0.00000 0.00000 -0.00000 -0.92187 D31 1.24999 -0.00000 -0.00000 0.00000 -0.00000 1.24999 D32 -2.98757 0.00000 -0.00000 0.00000 -0.00000 -2.98757 D33 -2.99270 -0.00000 -0.00000 0.00000 -0.00000 -2.99270 D34 -0.82084 -0.00000 -0.00000 0.00000 -0.00000 -0.82084 D35 1.22479 0.00000 -0.00000 0.00000 -0.00000 1.22479 D36 1.17417 0.00000 -0.00000 0.00000 -0.00000 1.17417 D37 -2.93715 -0.00000 -0.00000 0.00000 -0.00000 -2.93715 D38 -0.89152 0.00000 -0.00000 0.00000 -0.00000 -0.89152 D39 1.22985 0.00000 0.00000 -0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 -0.00000 0.00000 -0.85431 D41 -2.96154 -0.00000 0.00000 -0.00000 0.00000 -2.96153 D42 -2.99850 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00287 D80 -3.13721 0.00000 0.00000 -0.00000 0.00000 -3.13721 D81 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00671 -0.00000 -0.00000 0.00000 0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 0.00000 -3.12337 D87 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D88 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D89 -2.92625 0.00000 0.00000 -0.00000 0.00000 -2.92625 D90 0.21696 0.00000 0.00000 -0.00000 0.00000 0.21696 D91 0.22996 0.00000 0.00000 -0.00000 0.00000 0.22996 D92 -2.91002 0.00000 0.00000 -0.00000 0.00000 -2.91001 D93 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02392 0.00000 0.00000 -0.00000 0.00000 0.02392 D103 0.00928 -0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.725041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700263 2.596326 2 9 0 -3.549666 -1.002013 1.765908 3 9 0 -6.991685 -0.957353 -1.399748 4 8 0 -0.814810 0.237201 -1.265026 5 7 0 -2.120123 2.019273 0.700945 6 7 0 1.556027 -1.052318 0.249751 7 7 0 -1.849541 2.725943 -0.421249 8 7 0 -3.659742 3.572192 0.623224 9 7 0 8.633996 0.988731 -1.670979 10 6 0 -1.514325 -0.222071 -0.134157 11 6 0 -0.878576 -1.580383 0.289262 12 6 0 -1.368069 0.817729 1.004630 13 6 0 -2.998791 -0.433050 -0.467718 14 6 0 -0.819051 -2.561660 -0.885902 15 6 0 0.489753 -1.407737 0.898001 16 6 0 -3.943014 -0.807277 0.486949 17 6 0 -3.470913 -0.246516 -1.766915 18 6 0 2.659375 -0.983851 1.074635 19 6 0 -5.286035 -0.989789 0.207506 20 6 0 -4.810005 -0.418951 -2.100427 21 6 0 -3.204877 2.529807 1.300473 22 6 0 2.418028 -1.299643 2.383134 23 6 0 -5.695229 -0.787691 -1.101157 24 6 0 3.954500 -0.573915 0.498159 25 6 0 -2.799928 3.644698 -0.422014 26 6 0 5.152632 -0.726654 1.207181 27 6 0 3.991164 -0.017173 -0.786185 28 6 0 6.358191 -0.324371 0.655407 29 6 0 5.191299 0.386613 -1.349583 30 6 0 6.380421 0.235351 -0.627564 31 6 0 7.626711 0.651709 -1.204694 32 1 0 -1.529838 -1.997156 1.062289 33 1 0 -0.314046 1.082038 1.108811 34 1 0 -1.736543 0.429504 1.953000 35 1 0 -0.160760 -2.178902 -1.666575 36 1 0 -1.815326 -2.714724 -1.307443 37 1 0 -0.436288 -3.526736 -0.545882 38 1 0 -1.013355 1.183867 -1.365572 39 1 0 -2.758260 0.035231 -2.532145 40 1 0 -5.982871 -1.277189 0.984361 41 1 0 -5.163843 -0.271708 -3.113472 42 1 0 -3.614400 2.120734 2.212639 43 1 0 3.102976 -1.306412 3.217975 44 1 0 -2.867354 4.390617 -1.200706 45 1 0 5.153015 -1.174016 2.194835 46 1 0 3.064991 0.097213 -1.336630 47 1 0 7.281086 -0.447437 1.210461 48 1 0 5.211055 0.819325 -2.343346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073807 3.507978 6.083201 2.957138 0.000000 6 N 2.560102 5.326290 8.705932 3.094880 4.811687 7 N 5.960351 4.644538 6.400451 2.824263 1.353484 8 N 7.159486 4.716057 5.975871 4.772975 2.188156 9 N 9.347891 12.814713 15.748737 9.487335 11.060701 10 C 3.850938 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372678 2.392382 3.829941 12 C 3.663055 2.941151 6.368439 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113497 6.398379 2.824425 5.019544 15 C 1.744963 4.151479 7.839287 3.014364 4.312155 16 C 5.234453 1.352176 3.588391 3.734436 3.370180 17 C 6.251617 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247429 9.963244 4.362905 5.657030 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585639 21 C 5.943220 3.579003 5.813037 4.189301 1.340436 22 C 1.715500 6.006906 10.147416 5.110989 5.868541 23 C 7.498079 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622529 11.116116 5.149083 6.608085 25 C 7.097747 5.190475 6.301243 4.032666 2.089301 26 C 4.705409 8.724562 12.423113 6.530788 7.790337 27 C 4.969012 8.021671 11.040081 4.836464 6.611089 28 C 6.079410 9.992899 13.521964 7.446836 8.796393 29 C 6.287241 9.382911 12.256992 6.008562 7.767054 30 C 6.759310 10.289140 13.447380 7.223415 8.786726 31 C 8.190314 11.682066 14.707979 8.451908 10.025092 32 H 2.775152 2.359045 6.080673 3.304544 4.075624 33 H 3.333963 3.904392 7.419086 2.568972 2.075253 34 H 3.346745 2.317684 6.385986 3.352949 2.059646 35 H 4.388159 4.965046 6.944416 2.535070 5.202781 36 H 4.787444 3.922601 5.467318 3.117161 5.151432 37 H 3.827441 4.627279 7.092535 3.850671 5.928582 38 H 5.212731 4.584442 6.350309 0.972474 2.488641 39 H 6.458866 4.491710 4.493265 2.328815 3.846624 40 H 6.949306 2.570413 2.608444 5.836263 5.086040 41 H 8.353301 5.191075 2.597685 4.752875 5.390974 42 H 5.823614 3.155203 5.824948 4.845571 2.127998 43 H 2.452357 6.816070 11.106188 6.150537 6.684040 44 H 8.043656 6.192480 6.756516 4.633350 3.130160 45 H 4.439001 8.714942 12.667349 7.041102 8.082533 46 H 4.898497 7.388351 10.112014 3.882986 5.893338 47 H 6.779917 10.859156 14.518444 8.493545 9.732780 48 H 7.108317 9.846495 12.367451 6.149203 8.028310 6 7 8 9 10 6 N 0.000000 7 N 5.130633 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699732 12.770028 0.000000 10 C 3.203710 2.980869 4.424124 10.335196 0.000000 11 C 2.491527 4.471246 5.864763 10.046488 1.558355 12 C 3.552078 2.430273 3.603374 10.355164 1.549004 13 C 4.652378 3.361870 4.203448 11.780960 1.536038 14 C 3.034603 5.407084 6.926120 10.128263 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509606 4.206079 4.390736 12.886562 2.574251 17 C 5.475983 3.643511 4.508985 12.168149 2.548477 18 C 1.379310 6.027483 7.803367 6.864807 4.411491 19 C 6.842479 5.100146 4.861000 14.184869 3.864185 20 C 6.815486 4.634041 4.966950 13.524317 3.842718 21 C 6.049946 2.199939 1.323682 12.302981 3.533973 22 C 2.314203 6.502465 7.985696 7.765999 4.791796 23 C 7.380766 5.253305 5.111289 14.450158 4.328392 24 C 2.458302 6.739530 8.670786 5.389314 5.516490 25 C 6.441085 1.321873 1.355381 11.804605 4.085039 26 C 3.736080 7.975126 9.822373 4.831796 6.819245 27 C 2.841581 6.463102 8.567750 4.832245 5.547751 28 C 4.873935 8.822157 10.749103 3.509358 7.912672 29 C 4.224168 7.477144 9.611493 3.509702 6.842013 30 C 5.069768 8.601040 10.653819 2.595168 7.923364 31 C 6.470883 9.732193 11.800616 1.160012 9.244895 32 H 3.327988 4.960923 5.978872 10.940283 2.140712 33 H 2.964901 2.720524 4.198850 9.370347 2.164795 34 H 3.992227 3.305066 3.917076 10.999729 2.197762 35 H 2.808710 5.334821 7.110635 9.347815 2.830129 36 H 4.068718 5.512473 6.830421 11.092162 2.771375 37 H 3.274919 6.411615 7.883669 10.194377 3.500355 38 H 3.769817 1.992222 4.082006 9.654156 1.934946 39 H 5.247360 3.538584 4.824843 11.464478 2.713656 40 H 7.577941 5.923277 5.389233 15.027908 4.725701 41 H 7.554950 5.217142 5.567834 13.930177 4.711450 42 H 6.376089 3.227751 2.152911 12.899113 3.925112 43 H 3.356780 7.350597 8.733148 7.730571 5.807931 44 H 7.162100 2.101104 2.150446 12.003126 4.923932 45 H 4.091025 8.431451 10.132184 5.633757 7.126277 46 H 2.472853 5.648076 7.819114 5.649815 4.745316 47 H 5.836536 9.803120 11.670647 3.492226 8.900452 48 H 4.856587 7.561856 9.750377 3.492463 7.155121 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836890 4.492097 17 C 3.567531 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412583 5.890422 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860069 5.831912 20 C 4.745068 4.797675 2.438531 4.689775 6.168930 21 C 4.829895 2.528359 3.456515 6.032864 5.414474 22 C 3.915445 4.551710 6.182254 4.770530 2.436298 23 C 5.075606 5.073069 2.792453 5.193305 6.529555 24 C 4.941178 5.524755 7.021468 5.352900 3.586029 25 C 5.612395 3.475239 4.082850 6.531306 6.171834 26 C 6.160105 6.704154 8.326895 6.588569 4.722489 27 C 5.226336 5.711870 7.009554 5.442658 4.126746 28 C 7.354075 7.818020 9.424772 7.674236 5.972528 29 C 6.587736 6.982369 8.278109 6.710560 5.511429 30 C 7.538601 7.939919 9.404357 7.728027 6.302940 31 C 8.919308 9.263625 10.706126 9.042028 7.720027 32 H 1.093349 2.820120 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863066 4.224716 3.073251 35 H 2.167668 4.191984 3.541140 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781113 3.754931 39 H 3.755497 3.879912 2.130493 3.635175 4.939397 40 H 5.160321 5.068085 3.424301 5.640283 6.474516 41 H 5.626254 5.705571 3.422498 5.392881 7.024643 42 H 4.988224 2.864107 3.753013 6.272141 5.569780 43 H 4.950271 5.422280 7.181829 5.813756 3.495924 44 H 6.467464 4.458351 4.880811 7.254572 7.021086 45 H 6.338489 6.921573 8.607564 6.861638 4.845866 46 H 4.583621 5.064846 6.148629 4.728482 3.726969 47 H 8.289286 8.743620 10.415967 8.630000 6.866004 48 H 7.054987 7.381993 8.513988 7.065223 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796947 0.000000 19 C 1.383874 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145795 6.840047 4.232418 4.778884 22 C 6.655884 7.280907 1.367531 8.011364 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770103 1.475710 9.254454 9.142932 25 C 4.685397 4.171394 7.312141 5.296744 4.834327 26 C 9.124473 9.134621 2.509990 10.489727 10.501861 27 C 8.074424 7.529743 2.484106 9.380823 8.907819 28 C 10.313893 10.123487 3.780464 11.671821 11.503571 29 C 9.393290 8.695339 3.763727 10.681458 10.061748 30 C 10.435637 9.928701 4.269674 11.760294 11.305887 31 C 11.783414 11.148101 5.704807 13.093046 12.514814 32 H 2.751408 3.851871 4.310040 3.981766 4.822136 33 H 4.138312 4.472210 3.620815 5.461272 5.724143 34 H 2.923602 4.159665 4.700340 4.202385 5.157161 35 H 4.563383 3.834227 4.110418 5.585214 4.990104 36 H 3.374204 3.007347 5.356600 4.161285 3.855840 37 H 4.556240 4.632463 4.321511 5.524829 5.586084 38 H 3.997423 2.871700 4.913507 5.045310 4.186118 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414563 4.632635 7.091809 4.060822 5.146067 43 H 7.573217 8.317965 2.212405 8.918447 9.575399 44 H 5.569859 4.710401 8.037836 6.064804 5.264535 45 H 9.262242 9.535610 2.740302 10.628132 10.875715 46 H 7.297649 6.559065 2.673466 8.561867 7.928769 47 H 11.253150 11.158433 4.654719 12.618741 12.536239 48 H 9.718713 8.766120 4.630887 10.953020 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793274 8.844621 0.000000 24 C 7.844327 2.537825 9.783700 0.000000 25 C 2.091393 7.716374 5.337610 8.016590 0.000000 26 C 8.970017 3.031376 11.090908 1.400558 9.219881 27 C 7.913549 3.763518 9.722095 1.400302 7.724044 28 C 10.000735 4.411471 12.189549 2.421720 10.039197 29 C 9.061558 4.946480 10.952497 2.422072 8.679585 30 C 10.042897 5.207789 12.128159 2.794147 9.795137 31 C 11.275035 6.618962 13.399877 4.229302 10.875908 32 H 4.832793 4.220996 4.847039 5.694016 5.970494 33 H 3.238776 3.841944 6.110399 4.619044 3.884618 34 H 2.644441 4.520556 5.145934 5.959143 4.136297 35 H 6.343655 4.880920 5.734590 4.919087 6.513713 36 H 6.019733 5.791726 4.337011 6.413591 6.495820 37 H 6.910559 4.656843 5.955431 5.393347 7.551927 38 H 3.704338 5.656413 5.086935 5.589532 3.183997 39 H 4.594707 7.261943 3.369083 7.390192 4.181225 40 H 4.723388 8.516582 2.161418 9.974082 6.027768 41 H 5.582915 9.420938 2.144300 9.812205 5.307568 42 H 1.080323 6.936731 4.875451 8.215158 3.150750 43 H 7.627739 1.079889 9.814907 2.942626 8.520991 44 H 3.135670 8.553258 5.900988 8.606417 1.080418 45 H 9.185453 2.744339 11.344480 2.162238 9.660084 46 H 7.223785 4.025719 8.807949 2.146646 6.915088 47 H 10.900803 5.074520 13.184996 3.404343 11.001700 48 H 9.329045 5.884780 11.093808 3.405026 8.709196 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073708 7.528158 8.391180 33 H 5.758960 4.830540 6.833909 6.069278 6.967623 34 H 7.025218 6.364691 8.232666 7.674887 8.519514 35 H 6.212860 4.763049 7.164328 5.943642 7.049483 36 H 7.669954 6.423692 8.739161 7.662431 8.737016 37 H 6.492281 5.654831 7.606785 6.901447 7.786366 38 H 6.948996 5.179131 7.790945 6.255685 7.490812 39 H 8.783236 6.971790 9.664340 8.044713 9.337182 40 H 11.151330 10.208029 12.382159 11.535926 12.559341 41 H 11.193956 9.449614 12.122890 10.524906 11.819766 42 H 9.272509 8.450337 10.385378 9.655927 10.560202 43 H 2.929249 4.299339 4.257650 5.300001 5.282693 44 H 9.813489 8.163315 10.525537 8.999783 10.154609 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282096 3.310853 0.000000 34 H 9.883873 2.593217 1.778188 0.000000 35 H 8.298819 3.058448 4.284856 4.731617 0.000000 36 H 10.024744 2.492396 4.744209 4.530217 1.775857 37 H 9.105240 2.474202 4.898341 4.856635 1.774408 38 H 8.657934 4.034870 2.573319 3.479222 3.482203 39 H 10.487602 4.308082 4.508497 4.616913 3.521165 40 H 13.918812 4.511532 6.141417 4.677858 6.460458 41 H 12.965122 5.798287 6.571211 6.156884 5.546327 42 H 11.840557 4.756650 3.631757 2.540476 6.742611 43 H 6.622569 5.156267 4.672185 5.294763 5.939027 44 H 11.140236 6.907513 4.774928 5.187968 7.120482 45 H 4.583584 6.827939 6.013152 7.077837 6.645035 46 H 4.597191 5.590497 4.285785 5.829821 3.961696 47 H 2.675920 8.947401 7.748269 9.090547 8.164336 48 H 2.675821 8.060432 6.520211 8.178000 6.189005 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154564 4.693017 2.392687 0.000000 40 H 4.968632 6.177919 6.022879 4.948371 0.000000 41 H 4.521352 6.287885 4.732906 2.493788 4.298143 42 H 6.245742 7.042993 4.521808 5.253120 4.320208 43 H 6.830260 5.623420 6.644891 8.319735 9.356415 44 H 7.183594 8.308029 3.707794 4.555658 6.826784 45 H 7.949686 6.654857 7.500682 9.294886 11.201957 46 H 5.632525 5.100710 4.220730 5.945027 9.441387 47 H 9.706964 8.492625 8.837129 10.725136 13.291808 48 H 7.933009 7.349259 6.311277 8.010021 11.864779 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464135 7.607837 0.000000 44 H 5.538033 4.166697 9.360862 0.000000 45 H 11.637433 9.366070 2.294996 10.335433 0.000000 46 H 8.426563 7.829828 4.766135 7.324241 4.295011 47 H 13.175869 11.238838 4.714293 11.498319 2.454709 48 H 10.460495 10.016952 6.315936 8.906203 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551301540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130156673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3438 3281. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 1 cycles NFock= 1 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 0.000000582 -0.000003561 -0.000002350 2 9 0.000000405 -0.000002329 -0.000000388 3 9 -0.000000369 0.000002058 0.000000499 4 8 -0.000000306 0.000001723 0.000000633 5 7 0.000000164 -0.000000878 0.000003188 6 7 0.000000051 -0.000000437 -0.000001664 7 7 -0.000000086 0.000000504 0.000004326 8 7 0.000000235 -0.000000638 0.000005851 9 7 -0.000000481 0.000001937 -0.000000560 10 6 -0.000000045 0.000000197 0.000000205 11 6 0.000000038 -0.000000397 -0.000001799 12 6 0.000000233 -0.000001300 0.000001527 13 6 -0.000000127 0.000000667 0.000000252 14 6 -0.000000280 0.000001180 -0.000003128 15 6 0.000000168 -0.000001247 -0.000001883 16 6 0.000000159 -0.000000556 -0.000000021 17 6 -0.000000425 0.000002454 0.000000621 18 6 0.000000278 -0.000001539 -0.000001812 19 6 -0.000000009 -0.000000176 0.000000025 20 6 -0.000000493 0.000002947 0.000000705 21 6 0.000000509 -0.000001826 0.000004339 22 6 0.000000535 -0.000003286 -0.000002224 23 6 -0.000000262 0.000001607 0.000000443 24 6 0.000000130 -0.000000823 -0.000001600 25 6 0.000000150 0.000000581 0.000005589 26 6 0.000000189 -0.000001721 -0.000002096 27 6 -0.000000181 0.000000796 -0.000000816 28 6 0.000000120 -0.000001108 -0.000001653 29 6 -0.000000447 0.000001578 -0.000000704 30 6 -0.000000265 0.000000574 -0.000001020 31 6 0.000000117 0.000001479 -0.000001000 32 1 0.000000204 -0.000001428 -0.000002189 33 1 0.000000300 -0.000001521 0.000001650 34 1 0.000000486 -0.000002613 0.000001104 35 1 -0.000000455 0.000002209 -0.000002764 36 1 -0.000000384 0.000001773 -0.000003094 37 1 -0.000000221 0.000000710 -0.000004515 38 1 -0.000000259 0.000001826 0.000001956 39 1 -0.000000602 0.000003448 0.000000830 40 1 0.000000211 -0.000001187 -0.000000164 41 1 -0.000000746 0.000004305 0.000000991 42 1 0.000000574 -0.000002884 0.000003838 43 1 0.000000735 -0.000004442 -0.000002379 44 1 -0.000000166 0.000001682 0.000006702 45 1 0.000000509 -0.000003107 -0.000002684 46 1 -0.000000290 0.000001654 -0.000000497 47 1 0.000000317 -0.000001840 -0.000002217 48 1 -0.000000498 0.000002955 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001846 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 0.000000077 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 92 126 DE= -3.64D-12 DEPred=-7.73D-12 R= 4.71D-01 Trust test= 4.71D-01 RLast= 5.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00315 0.00441 0.00482 0.00609 0.00698 Eigenvalues --- 0.00897 0.00923 0.01304 0.01532 0.01676 Eigenvalues --- 0.01732 0.01883 0.01958 0.02092 0.02105 Eigenvalues --- 0.02149 0.02166 0.02183 0.02200 0.02203 Eigenvalues --- 0.02210 0.02225 0.02228 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02323 0.02430 0.02500 Eigenvalues --- 0.02526 0.02704 0.02957 0.03825 0.03966 Eigenvalues --- 0.05008 0.05321 0.05379 0.05504 0.05611 Eigenvalues --- 0.05697 0.06119 0.06444 0.06558 0.07217 Eigenvalues --- 0.07789 0.08177 0.08589 0.09342 0.12327 Eigenvalues --- 0.14643 0.15301 0.15506 0.15920 0.15971 Eigenvalues --- 0.15998 0.16001 0.16002 0.16007 0.16018 Eigenvalues --- 0.16050 0.16096 0.16172 0.16485 0.17149 Eigenvalues --- 0.17805 0.19911 0.21982 0.21987 0.22310 Eigenvalues --- 0.22839 0.23118 0.23261 0.23979 0.24155 Eigenvalues --- 0.24380 0.24765 0.24908 0.25028 0.25421 Eigenvalues --- 0.25601 0.25830 0.26210 0.26746 0.27841 Eigenvalues --- 0.28975 0.29218 0.29970 0.31080 0.32235 Eigenvalues --- 0.32666 0.32957 0.33937 0.34514 0.34540 Eigenvalues --- 0.34619 0.34667 0.34797 0.35085 0.35188 Eigenvalues --- 0.35489 0.35493 0.35515 0.35635 0.35671 Eigenvalues --- 0.35764 0.35800 0.36013 0.36073 0.36305 Eigenvalues --- 0.36530 0.40383 0.41824 0.42090 0.42680 Eigenvalues --- 0.43111 0.43501 0.44171 0.45928 0.46304 Eigenvalues --- 0.46525 0.46889 0.47594 0.47723 0.47993 Eigenvalues --- 0.48142 0.49032 0.49476 0.50456 0.52245 Eigenvalues --- 0.52467 0.53505 0.55332 0.56458 0.61598 Eigenvalues --- 0.64377 0.65725 1.28440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.11968384D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15241633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 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2.11080 A59 2.25134 -0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 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-0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.188650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700272 2.596323 2 9 0 -3.549665 -1.002031 1.765903 3 9 0 -6.991689 -0.957341 -1.399748 4 8 0 -0.814810 0.237198 -1.265026 5 7 0 -2.120117 2.019268 0.700949 6 7 0 1.556025 -1.052325 0.249749 7 7 0 -1.849531 2.725939 -0.421244 8 7 0 -3.659721 3.572202 0.623236 9 7 0 8.633988 0.988744 -1.670980 10 6 0 -1.514326 -0.222077 -0.134158 11 6 0 -0.878578 -1.580390 0.289258 12 6 0 -1.368069 0.817720 1.004632 13 6 0 -2.998792 -0.433053 -0.467720 14 6 0 -0.819052 -2.561664 -0.885910 15 6 0 0.489751 -1.407745 0.897997 16 6 0 -3.943014 -0.807285 0.486947 17 6 0 -3.470915 -0.246507 -1.766914 18 6 0 2.659372 -0.983855 1.074633 19 6 0 -5.286037 -0.989793 0.207504 20 6 0 -4.810008 -0.418937 -2.100425 21 6 0 -3.204864 2.529811 1.300481 22 6 0 2.418024 -1.299648 2.383132 23 6 0 -5.695232 -0.787683 -1.101157 24 6 0 3.954496 -0.573916 0.498158 25 6 0 -2.799909 3.644703 -0.422003 26 6 0 5.152625 -0.726617 1.207195 27 6 0 3.991165 -0.017208 -0.786201 28 6 0 6.358182 -0.324330 0.655421 29 6 0 5.191298 0.386580 -1.349599 30 6 0 6.380416 0.235356 -0.627564 31 6 0 7.626705 0.651718 -1.204695 32 1 0 -1.529840 -1.997166 1.062283 33 1 0 -0.314046 1.082025 1.108816 34 1 0 -1.736548 0.429494 1.953000 35 1 0 -0.160760 -2.178904 -1.666580 36 1 0 -1.815327 -2.714725 -1.307452 37 1 0 -0.436291 -3.526741 -0.545892 38 1 0 -1.013351 1.183865 -1.365568 39 1 0 -2.758263 0.035244 -2.532143 40 1 0 -5.982871 -1.277197 0.984358 41 1 0 -5.163847 -0.271686 -3.113469 42 1 0 -3.614389 2.120739 2.212647 43 1 0 3.102972 -1.306418 3.217975 44 1 0 -2.867330 4.390625 -1.200693 45 1 0 5.153006 -1.173950 2.194863 46 1 0 3.064995 0.097149 -1.336658 47 1 0 7.281075 -0.447367 1.210487 48 1 0 5.211057 0.819265 -2.343374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599490 4.266339 6.292766 0.000000 5 N 5.073802 3.507989 6.083201 2.957137 0.000000 6 N 2.560102 5.326287 8.705933 3.094879 4.811682 7 N 5.960344 4.644548 6.400454 2.824260 1.353483 8 N 7.159481 4.716080 5.975888 4.772977 2.188156 9 N 9.347892 12.814709 15.748733 9.487329 11.060687 10 C 3.850936 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106395 6.372680 2.392382 3.829941 12 C 3.663051 2.941155 6.368437 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419651 2.855124 14 C 3.920823 4.113492 6.398384 2.824424 5.019545 15 C 1.744963 4.151476 7.839288 3.014364 4.312153 16 C 5.234451 1.352176 3.588391 3.734436 3.370186 17 C 6.251617 3.613560 3.610532 2.746044 3.612304 18 C 2.534284 6.247425 9.963244 4.362903 5.657022 19 C 6.542921 2.333184 2.343834 4.864742 4.395564 20 C 7.400460 4.108158 2.353839 4.134007 4.585636 21 C 5.943216 3.579024 5.813046 4.189303 1.340436 22 C 1.715500 6.006901 10.147416 5.110986 5.868532 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981526 7.622526 11.116116 5.149079 6.608075 25 C 7.097741 5.190492 6.301255 4.032667 2.089301 26 C 4.705409 8.724555 12.423113 6.530781 7.790311 27 C 4.969013 8.021672 11.040079 4.836465 6.611098 28 C 6.079411 9.992892 13.521963 7.446828 8.796368 29 C 6.287242 9.382911 12.256990 6.008561 7.767059 30 C 6.759312 10.289136 13.447378 7.223410 8.786715 31 C 8.190316 11.682063 14.707976 8.451902 10.025079 32 H 2.775152 2.359040 6.080676 3.304545 4.075626 33 H 3.333954 3.904393 7.419085 2.568974 2.075253 34 H 3.346744 2.317685 6.385980 3.352949 2.059645 35 H 4.388160 4.965043 6.944422 2.535069 5.202780 36 H 4.787446 3.922596 5.467324 3.117159 5.151433 37 H 3.827445 4.627273 7.092540 3.850671 5.928583 38 H 5.212727 4.584445 6.350311 0.972474 2.488638 39 H 6.458867 4.491710 4.493266 2.328815 3.846617 40 H 6.949303 2.570413 2.608444 5.836263 5.086047 41 H 8.353303 5.191075 2.597684 4.752876 5.390969 42 H 5.823612 3.155228 5.824957 4.845573 2.127998 43 H 2.452356 6.816065 11.106187 6.150533 6.684030 44 H 8.043649 6.192497 6.756530 4.633351 3.130160 45 H 4.439001 8.714933 12.667350 7.041094 8.082496 46 H 4.898499 7.388356 10.112013 3.882993 5.893366 47 H 6.779918 10.859146 14.518443 8.493536 9.732745 48 H 7.108319 9.846498 12.367448 6.149204 8.028326 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980670 2.254748 0.000000 9 N 7.612669 10.699713 12.770003 0.000000 10 C 3.203709 2.980869 4.424129 10.335192 0.000000 11 C 2.491527 4.471245 5.864768 10.046487 1.558355 12 C 3.552076 2.430273 3.603374 10.355158 1.549003 13 C 4.652378 3.361873 4.203460 11.780956 1.536038 14 C 3.034604 5.407083 6.926127 10.128263 2.553861 15 C 1.297494 4.929501 6.487950 8.869690 2.547053 16 C 5.509605 4.206085 4.390756 12.886558 2.574251 17 C 5.475985 3.643508 4.508992 12.168145 2.548477 18 C 1.379310 6.027472 7.803355 6.864808 4.411489 19 C 6.842478 5.100153 4.861022 14.184865 3.864185 20 C 6.815488 4.634039 4.966960 13.524313 3.842719 21 C 6.049942 2.199939 1.323682 12.302963 3.533977 22 C 2.314203 6.502454 7.985684 7.766001 4.791794 23 C 7.380767 5.253308 5.111305 14.450154 4.328392 24 C 2.458301 6.739516 8.670770 5.389315 5.516487 25 C 6.441078 1.321873 1.355381 11.804579 4.085042 26 C 3.736083 7.975095 9.822336 4.831796 6.819239 27 C 2.841577 6.463109 8.567755 4.832244 5.547752 28 C 4.873937 8.822126 10.749065 3.509359 7.912665 29 C 4.224165 7.477146 9.611493 3.509701 6.842013 30 C 5.069768 8.601023 10.653798 2.595168 7.923361 31 C 6.470883 9.732175 11.800592 1.160012 9.244891 32 H 3.327987 4.960924 5.978881 10.940283 2.140713 33 H 2.964896 2.720525 4.198847 9.370341 2.164795 34 H 3.992228 3.305066 3.917076 10.999727 2.197761 35 H 2.808710 5.334818 7.110640 9.347814 2.830129 36 H 4.068718 5.512473 6.830432 11.092161 2.771374 37 H 3.274920 6.411613 7.883676 10.194380 3.500355 38 H 3.769813 1.992219 4.082006 9.654145 1.934947 39 H 5.247362 3.538576 4.824844 11.464474 2.713656 40 H 7.577940 5.923286 5.389258 15.027904 4.725701 41 H 7.554953 5.217137 5.567840 13.930173 4.711450 42 H 6.376087 3.227751 2.152911 12.899098 3.925117 43 H 3.356780 7.350585 8.733133 7.730575 5.807928 44 H 7.162092 2.101104 2.150446 12.003095 4.923935 45 H 4.091031 8.431410 10.132134 5.633757 7.126269 46 H 2.472845 5.648104 7.819142 5.649814 4.745323 47 H 5.836539 9.803080 11.670596 3.492227 8.900444 48 H 4.856582 7.561871 9.750392 3.492463 7.155124 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526798 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871065 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836890 4.492096 17 C 3.567535 3.638133 1.394850 3.628843 4.912953 18 C 3.672840 4.412579 5.890420 4.293326 2.217687 19 C 4.447604 4.387823 2.448954 4.860070 5.831911 20 C 4.745072 4.797671 2.438531 4.689782 6.168933 21 C 4.829900 2.528359 3.456524 6.032870 5.414474 22 C 3.915445 4.551704 6.182252 4.770533 2.436298 23 C 5.075608 5.073067 2.792453 5.193310 6.529557 24 C 4.941178 5.524750 7.021466 5.352901 3.586029 25 C 5.612398 3.475239 4.082859 6.531309 6.171832 26 C 6.160109 6.704137 8.326891 6.588582 4.722492 27 C 5.226331 5.711880 7.009554 5.442645 4.126743 28 C 7.354078 7.818004 9.424767 7.674246 5.972530 29 C 6.587732 6.982376 8.278108 6.710548 5.511427 30 C 7.538600 7.939914 9.404354 7.728027 6.302940 31 C 8.919307 9.263619 10.706122 9.042028 7.720027 32 H 1.093349 2.820120 2.635370 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184547 2.624783 34 H 2.746595 1.088989 2.863063 4.224717 3.073253 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245461 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017889 1.092470 2.726263 38 H 3.224549 2.424404 2.713398 3.781112 3.754929 39 H 3.755502 3.879908 2.130493 3.635183 4.939400 40 H 5.160320 5.068086 3.424301 5.640282 6.474515 41 H 5.626259 5.705567 3.422498 5.392890 7.024647 42 H 4.988231 2.864108 3.753023 6.272150 5.569782 43 H 4.950271 5.422274 7.181826 5.813758 3.495924 44 H 6.467466 4.458351 4.880820 7.254575 7.021082 45 H 6.338496 6.921547 8.607560 6.861661 4.845871 46 H 4.583612 5.064870 6.148632 4.728454 3.726965 47 H 8.289290 8.743598 10.415961 8.630017 6.866007 48 H 7.054980 7.382008 8.513988 7.065203 6.144655 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796948 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513248 4.145798 6.840038 4.232433 4.778888 22 C 6.655881 7.280907 1.367532 8.011362 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900966 7.770102 1.475710 9.254452 9.142932 25 C 4.685411 4.171397 7.312129 5.296760 4.834333 26 C 9.124468 9.134620 2.509991 10.489723 10.501861 27 C 8.074424 7.529742 2.484106 9.380823 8.907818 28 C 10.313888 10.123484 3.780464 11.671817 11.503570 29 C 9.393289 8.695337 3.763727 10.681456 10.061746 30 C 10.435634 9.928698 4.269675 11.760291 11.305884 31 C 11.783410 11.148098 5.704808 13.093043 12.514810 32 H 2.751407 3.851874 4.310040 3.981766 4.822140 33 H 4.138312 4.472209 3.620806 5.461271 5.724142 34 H 2.923599 4.159660 4.700339 4.202381 5.157155 35 H 4.563383 3.834234 4.110419 5.585216 4.990111 36 H 3.374203 3.007354 5.356601 4.161286 3.855848 37 H 4.556238 4.632470 4.321516 5.524830 5.586092 38 H 3.997426 2.871700 4.913501 5.045313 4.186119 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414581 4.632640 7.091802 4.060839 5.146072 43 H 7.573214 8.317964 2.212406 8.918444 9.575398 44 H 5.569874 4.710405 8.037822 6.064821 5.264543 45 H 9.262236 9.535610 2.740303 10.628129 10.875716 46 H 7.297652 6.559066 2.673467 8.561869 7.928768 47 H 11.253143 11.158430 4.654719 12.618736 12.536237 48 H 9.718714 8.766118 4.630887 10.953020 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888670 0.000000 23 C 4.793284 8.844620 0.000000 24 C 7.844315 2.537826 9.783699 0.000000 25 C 2.091393 7.716361 5.337621 8.016573 0.000000 26 C 8.969986 3.031374 11.090907 1.400558 9.219844 27 C 7.913556 3.763521 9.722094 1.400302 7.724048 28 C 10.000704 4.411471 12.189547 2.421721 10.039159 29 C 9.061561 4.946483 10.952495 2.422072 8.679585 30 C 10.042882 5.207790 12.128157 2.794147 9.795115 31 C 11.275018 6.618964 13.399873 4.229303 10.875884 32 H 4.832801 4.220996 4.847041 5.694016 5.970500 33 H 3.238773 3.841933 6.110397 4.619036 3.884617 34 H 2.644441 4.520555 5.145928 5.959142 4.136297 35 H 6.343660 4.880921 5.734594 4.919087 6.513715 36 H 6.019741 5.791728 4.337016 6.413592 6.495826 37 H 6.910565 4.656848 5.955436 5.393350 7.551930 38 H 3.704337 5.656406 5.086936 5.589524 3.183996 39 H 4.594706 7.261943 3.369083 7.390192 4.181222 40 H 4.723406 8.516579 2.161418 9.974080 6.027786 41 H 5.582916 9.420940 2.144300 9.812206 5.307570 42 H 1.080323 6.936723 4.875462 8.215149 3.150750 43 H 7.627727 1.079889 9.814905 2.942627 8.520977 44 H 3.135670 8.553244 5.901001 8.606398 1.080418 45 H 9.185410 2.744335 11.344480 2.162238 9.660035 46 H 7.223813 4.025723 8.807949 2.146646 6.915116 47 H 10.900761 5.074518 13.184993 3.404343 11.001650 48 H 9.329060 5.884784 11.093806 3.405026 8.709210 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719959 3.720182 2.453946 2.454079 1.435156 32 H 6.803722 6.149684 8.073711 7.528154 8.391179 33 H 5.758936 4.830553 6.833888 6.069288 6.967617 34 H 7.025205 6.364703 8.232655 7.674897 8.519513 35 H 6.212873 4.763032 7.164339 5.943628 7.049482 36 H 7.669966 6.423679 8.739172 7.662419 8.737015 37 H 6.492302 5.654815 7.606803 6.901433 7.786369 38 H 6.948979 5.179134 7.790928 6.255685 7.490802 39 H 8.783236 6.971789 9.664338 8.044711 9.337180 40 H 11.151326 10.208028 12.382155 11.535925 12.559338 41 H 11.193958 9.449613 12.122890 10.524903 11.819765 42 H 9.272481 8.450346 10.385350 9.655932 10.560190 43 H 2.929246 4.299345 4.257649 5.300007 5.282696 44 H 9.813448 8.163318 10.525495 8.999780 10.154583 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145950 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282090 3.310851 0.000000 34 H 9.883872 2.593218 1.778188 0.000000 35 H 8.298818 3.058448 4.284855 4.731618 0.000000 36 H 10.024743 2.492396 4.744208 4.530217 1.775857 37 H 9.105242 2.474202 4.898339 4.856637 1.774408 38 H 8.657924 4.034870 2.573321 3.479221 3.482202 39 H 10.487599 4.308087 4.508496 4.616908 3.521175 40 H 13.918808 4.511531 6.141416 4.677855 6.460458 41 H 12.965120 5.798292 6.571210 6.156877 5.546336 42 H 11.840543 4.756661 3.631754 2.540476 6.742617 43 H 6.622572 5.156266 4.672174 5.294761 5.939028 44 H 11.140208 6.907519 4.774928 5.187968 7.120484 45 H 4.583584 6.827947 6.013117 7.077816 6.645058 46 H 4.597191 5.590490 4.285818 5.829846 3.961661 47 H 2.675921 8.947405 7.748240 9.090529 8.164352 48 H 2.675821 8.060426 6.520232 8.178017 6.188981 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154572 4.693025 2.392685 0.000000 40 H 4.968631 6.177918 6.022881 4.948371 0.000000 41 H 4.521363 6.287895 4.732906 2.493789 4.298143 42 H 6.245753 7.043002 4.521809 5.253120 4.320228 43 H 6.830262 5.623425 6.644884 8.319734 9.356412 44 H 7.183600 8.308032 3.707794 4.555656 6.826804 45 H 7.949709 6.654893 7.500662 9.294887 11.201953 46 H 5.632498 5.100675 4.220746 5.945027 9.441388 47 H 9.706980 8.492652 8.837108 10.725134 13.291802 48 H 7.932988 7.349234 6.311283 8.010018 11.864779 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464136 7.607827 0.000000 44 H 5.538037 4.166697 9.360846 0.000000 45 H 11.637437 9.366030 2.294983 10.335381 0.000000 46 H 8.426562 7.829856 4.766143 7.324268 4.295011 47 H 13.175870 11.238800 4.714289 11.498264 2.454708 48 H 10.460491 10.016969 6.315944 8.906215 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627083 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550845889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129701399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2063 123. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000628 -0.000003535 -0.000002301 2 9 0.000000436 -0.000002288 -0.000000361 3 9 -0.000000302 0.000002045 0.000000522 4 8 -0.000000366 0.000001668 0.000000672 5 7 0.000000239 -0.000000970 0.000003474 6 7 0.000000021 -0.000000441 -0.000001702 7 7 0.000000092 0.000000704 0.000004056 8 7 0.000000364 -0.000000987 0.000005792 9 7 -0.000000241 0.000001969 -0.000000658 10 6 0.000000023 0.000000195 0.000000053 11 6 0.000000049 -0.000000483 -0.000001798 12 6 0.000000325 -0.000001432 0.000001590 13 6 -0.000000036 0.000000701 0.000000335 14 6 -0.000000288 0.000001235 -0.000003078 15 6 0.000000178 -0.000001201 -0.000001914 16 6 -0.000000039 -0.000000603 -0.000000083 17 6 -0.000000380 0.000002433 0.000000629 18 6 0.000000201 -0.000001591 -0.000001845 19 6 0.000000145 -0.000000138 0.000000118 20 6 -0.000000566 0.000002910 0.000000703 21 6 0.000000142 -0.000001424 0.000004306 22 6 0.000000504 -0.000003273 -0.000002198 23 6 -0.000000344 0.000001615 0.000000365 24 6 0.000000100 -0.000000820 -0.000001594 25 6 -0.000000081 0.000000676 0.000005711 26 6 0.000000313 -0.000001877 -0.000002080 27 6 -0.000000148 0.000000987 -0.000000847 28 6 0.000000258 -0.000001039 -0.000002042 29 6 -0.000000197 0.000001685 -0.000000577 30 6 -0.000000098 0.000000593 -0.000001041 31 6 -0.000000563 0.000001300 -0.000000701 32 1 0.000000167 -0.000001407 -0.000002207 33 1 0.000000319 -0.000001476 0.000001641 34 1 0.000000481 -0.000002598 0.000001139 35 1 -0.000000453 0.000002204 -0.000002781 36 1 -0.000000390 0.000001771 -0.000003104 37 1 -0.000000225 0.000000710 -0.000004511 38 1 -0.000000275 0.000001819 0.000001953 39 1 -0.000000599 0.000003442 0.000000788 40 1 0.000000195 -0.000001172 -0.000000184 41 1 -0.000000720 0.000004293 0.000000985 42 1 0.000000654 -0.000002951 0.000003796 43 1 0.000000745 -0.000004457 -0.000002359 44 1 -0.000000134 0.000001618 0.000006711 45 1 0.000000489 -0.000003162 -0.000002686 46 1 -0.000000328 0.000001692 -0.000000473 47 1 0.000000247 -0.000001899 -0.000002236 48 1 -0.000000539 0.000002958 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000064 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 92 127 DE= -5.91D-12 DEPred=-2.19D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00312 0.00426 0.00464 0.00601 0.00701 Eigenvalues --- 0.00887 0.00913 0.01316 0.01532 0.01692 Eigenvalues --- 0.01736 0.01880 0.01958 0.02091 0.02105 Eigenvalues --- 0.02149 0.02166 0.02184 0.02200 0.02204 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02323 0.02433 0.02499 Eigenvalues --- 0.02527 0.02706 0.02983 0.03774 0.03966 Eigenvalues --- 0.05023 0.05317 0.05367 0.05517 0.05612 Eigenvalues --- 0.05694 0.06111 0.06445 0.06555 0.07235 Eigenvalues --- 0.07808 0.08170 0.08593 0.09340 0.12328 Eigenvalues --- 0.14640 0.15406 0.15539 0.15928 0.15972 Eigenvalues --- 0.15998 0.16001 0.16002 0.16007 0.16019 Eigenvalues --- 0.16049 0.16106 0.16174 0.16489 0.17156 Eigenvalues --- 0.17830 0.19910 0.21969 0.21988 0.22242 Eigenvalues --- 0.22837 0.23098 0.23303 0.24044 0.24190 Eigenvalues --- 0.24372 0.24765 0.24909 0.25031 0.25429 Eigenvalues --- 0.25585 0.25827 0.26210 0.26772 0.27848 Eigenvalues --- 0.28961 0.29221 0.29957 0.31101 0.32228 Eigenvalues --- 0.32647 0.32895 0.33921 0.34514 0.34540 Eigenvalues --- 0.34605 0.34667 0.34795 0.35065 0.35162 Eigenvalues --- 0.35489 0.35497 0.35500 0.35635 0.35665 Eigenvalues --- 0.35750 0.35800 0.36013 0.36074 0.36302 Eigenvalues --- 0.36544 0.40525 0.41765 0.42105 0.42677 Eigenvalues --- 0.43136 0.43534 0.44312 0.45963 0.46377 Eigenvalues --- 0.46628 0.46894 0.47578 0.47742 0.48045 Eigenvalues --- 0.48126 0.49036 0.49478 0.50468 0.52186 Eigenvalues --- 0.52424 0.53504 0.55394 0.56450 0.61612 Eigenvalues --- 0.64385 0.65762 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.44756203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11685340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 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0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 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0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.782623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700264 2.596326 2 9 0 -3.549662 -1.002021 1.765908 3 9 0 -6.991688 -0.957351 -1.399742 4 8 0 -0.814812 0.237196 -1.265029 5 7 0 -2.120120 2.019272 0.700940 6 7 0 1.556026 -1.052322 0.249751 7 7 0 -1.849535 2.725939 -0.421255 8 7 0 -3.659729 3.572200 0.623220 9 7 0 8.633993 0.988740 -1.670975 10 6 0 -1.514326 -0.222075 -0.134158 11 6 0 -0.878577 -1.580387 0.289261 12 6 0 -1.368069 0.817727 1.004627 13 6 0 -2.998791 -0.433053 -0.467718 14 6 0 -0.819052 -2.561664 -0.885903 15 6 0 0.489752 -1.407740 0.898000 16 6 0 -3.943013 -0.807282 0.486950 17 6 0 -3.470916 -0.246514 -1.766914 18 6 0 2.659373 -0.983853 1.074635 19 6 0 -5.286035 -0.989793 0.207509 20 6 0 -4.810009 -0.418948 -2.100423 21 6 0 -3.204870 2.529813 1.300469 22 6 0 2.418026 -1.299644 2.383134 23 6 0 -5.695232 -0.787691 -1.101152 24 6 0 3.954498 -0.573916 0.498159 25 6 0 -2.799916 3.644701 -0.422018 26 6 0 5.152631 -0.726656 1.207181 27 6 0 3.991162 -0.017169 -0.786183 28 6 0 6.358189 -0.324370 0.655407 29 6 0 5.191296 0.386619 -1.349580 30 6 0 6.380419 0.235355 -0.627561 31 6 0 7.626709 0.651716 -1.204691 32 1 0 -1.529839 -1.997159 1.062288 33 1 0 -0.314046 1.082034 1.108809 34 1 0 -1.736545 0.429503 1.952997 35 1 0 -0.160763 -2.178905 -1.666577 36 1 0 -1.815328 -2.714729 -1.307442 37 1 0 -0.436287 -3.526739 -0.545883 38 1 0 -1.013352 1.183864 -1.365573 39 1 0 -2.758265 0.035234 -2.532144 40 1 0 -5.982869 -1.277194 0.984365 41 1 0 -5.163848 -0.271702 -3.113467 42 1 0 -3.614395 2.120742 2.212636 43 1 0 3.102974 -1.306411 3.217976 44 1 0 -2.867339 4.390620 -1.200711 45 1 0 5.153015 -1.174021 2.194833 46 1 0 3.064989 0.097218 -1.336627 47 1 0 7.281085 -0.447438 1.210461 48 1 0 5.211052 0.819334 -2.343342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755889 4.676631 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073806 3.507985 6.083200 2.957137 0.000000 6 N 2.560102 5.326286 8.705933 3.094882 4.811685 7 N 5.960349 4.644546 6.400453 2.824260 1.353484 8 N 7.159484 4.716074 5.975882 4.772975 2.188155 9 N 9.347891 12.814709 15.748738 9.487335 11.060693 10 C 3.850937 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106394 6.372678 2.392383 3.829941 12 C 3.663054 2.941153 6.368437 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855122 14 C 3.920822 4.113492 6.398381 2.824425 5.019544 15 C 1.744963 4.151474 7.839287 3.014365 4.312154 16 C 5.234450 1.352176 3.588391 3.734435 3.370183 17 C 6.251617 3.613560 3.610532 2.746043 3.612304 18 C 2.534284 6.247425 9.963244 4.362907 5.657028 19 C 6.542919 2.333184 2.343834 4.864741 4.395561 20 C 7.400458 4.108158 2.353839 4.134006 4.585635 21 C 5.943220 3.579018 5.813041 4.189302 1.340436 22 C 1.715500 6.006900 10.147415 5.110990 5.868539 23 C 7.498077 3.587400 1.341171 4.989563 4.889580 24 C 3.981525 7.622525 11.116117 5.149083 6.608081 25 C 7.097745 5.190488 6.301252 4.032665 2.089301 26 C 4.705409 8.724558 12.423113 6.530789 7.790334 27 C 4.969012 8.021667 11.040081 4.836464 6.611082 28 C 6.079410 9.992895 13.521964 7.446837 8.796389 29 C 6.287240 9.382907 12.256993 6.008562 7.767045 30 C 6.759310 10.289135 13.447381 7.223415 8.786720 31 C 8.190315 11.682062 14.707980 8.451908 10.025084 32 H 2.775152 2.359039 6.080673 3.304545 4.075625 33 H 3.333961 3.904392 7.419085 2.568974 2.075253 34 H 3.346746 2.317684 6.385981 3.352949 2.059646 35 H 4.388161 4.965042 6.944417 2.535067 5.202778 36 H 4.787444 3.922596 5.467321 3.117161 5.151433 37 H 3.827442 4.627275 7.092539 3.850670 5.928583 38 H 5.212728 4.584445 6.350313 0.972474 2.488638 39 H 6.458868 4.491710 4.493266 2.328814 3.846617 40 H 6.949301 2.570413 2.608444 5.836262 5.086043 41 H 8.353301 5.191075 2.597684 4.752874 5.390968 42 H 5.823616 3.155219 5.824950 4.845571 2.127998 43 H 2.452357 6.816064 11.106186 6.150537 6.684037 44 H 8.043654 6.192493 6.756527 4.633350 3.130160 45 H 4.439002 8.714938 12.667349 7.041104 8.082532 46 H 4.898497 7.388346 10.112015 3.882985 5.893329 47 H 6.779918 10.859151 14.518444 8.493546 9.732776 48 H 7.108317 9.846491 12.367452 6.149202 8.028299 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980673 2.254748 0.000000 9 N 7.612669 10.699721 12.770012 0.000000 10 C 3.203710 2.980868 4.424127 10.335195 0.000000 11 C 2.491527 4.471245 5.864766 10.046489 1.558355 12 C 3.552077 2.430273 3.603374 10.355160 1.549003 13 C 4.652378 3.361872 4.203455 11.780959 1.536038 14 C 3.034604 5.407082 6.926123 10.128266 2.553860 15 C 1.297494 4.929503 6.487950 8.869691 2.547053 16 C 5.509605 4.206084 4.390749 12.886560 2.574251 17 C 5.475985 3.643508 4.508988 12.168150 2.548477 18 C 1.379310 6.027479 7.803361 6.864807 4.411491 19 C 6.842478 5.100151 4.861015 14.184868 3.864185 20 C 6.815488 4.634040 4.966955 13.524319 3.842718 21 C 6.049945 2.199939 1.323682 12.302970 3.533976 22 C 2.314203 6.502461 7.985691 7.765999 4.791796 23 C 7.380766 5.253307 5.111299 14.450159 4.328392 24 C 2.458302 6.739523 8.670777 5.389314 5.516489 25 C 6.441082 1.321873 1.355381 11.804588 4.085041 26 C 3.736080 7.975120 9.822365 4.831796 6.819245 27 C 2.841582 6.463092 8.567738 4.832245 5.547749 28 C 4.873935 8.822149 10.749092 3.509358 7.912671 29 C 4.224168 7.477132 9.611478 3.509702 6.842011 30 C 5.069768 8.601030 10.653805 2.595168 7.923363 31 C 6.470883 9.732182 11.800600 1.160012 9.244894 32 H 3.327988 4.960924 5.978877 10.940284 2.140713 33 H 2.964900 2.720523 4.198847 9.370342 2.164795 34 H 3.992228 3.305066 3.917076 10.999727 2.197761 35 H 2.808713 5.334817 7.110636 9.347820 2.830127 36 H 4.068719 5.512474 6.830428 11.092166 2.771376 37 H 3.274918 6.411613 7.883674 10.194379 3.500355 38 H 3.769815 1.992219 4.082005 9.654150 1.934947 39 H 5.247363 3.538578 4.824841 11.464481 2.713656 40 H 7.577939 5.923284 5.389251 15.027905 4.725701 41 H 7.554953 5.217138 5.567835 13.930181 4.711450 42 H 6.376089 3.227751 2.152911 12.899104 3.925115 43 H 3.356780 7.350592 8.733141 7.730571 5.807930 44 H 7.162096 2.101104 2.150446 12.003107 4.923934 45 H 4.091025 8.431448 10.132178 5.633758 7.126277 46 H 2.472854 5.648064 7.819101 5.649815 4.745313 47 H 5.836535 9.803114 11.670636 3.492226 8.900451 48 H 4.856587 7.561842 9.750360 3.492463 7.155119 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166629 3.088524 1.393913 3.836889 4.492095 17 C 3.567533 3.638134 1.394850 3.628840 4.912952 18 C 3.672841 4.412582 5.890421 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860069 5.831910 20 C 4.745070 4.797672 2.438531 4.689779 6.168931 21 C 4.829899 2.528359 3.456520 6.032867 5.414475 22 C 3.915445 4.551709 6.182253 4.770532 2.436298 23 C 5.075606 5.073067 2.792453 5.193307 6.529555 24 C 4.941178 5.524753 7.021467 5.352902 3.586029 25 C 5.612397 3.475239 4.082856 6.531307 6.171833 26 C 6.160105 6.704153 8.326894 6.588570 4.722489 27 C 5.226336 5.711865 7.009553 5.442661 4.126746 28 C 7.354075 7.818017 9.424771 7.674237 5.972528 29 C 6.587736 6.982364 8.278108 6.710563 5.511429 30 C 7.538601 7.939915 9.404356 7.728030 6.302940 31 C 8.919309 9.263621 10.706125 9.042031 7.720027 32 H 1.093349 2.820120 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462482 4.184548 2.624787 34 H 2.746595 1.088989 2.863063 4.224717 3.073253 35 H 2.167668 4.191982 3.541139 1.090550 2.755888 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017889 1.092471 2.726262 38 H 3.224550 2.424403 2.713399 3.781113 3.754929 39 H 3.755501 3.879909 2.130493 3.635180 4.939400 40 H 5.160318 5.068085 3.424301 5.640281 6.474513 41 H 5.626257 5.705567 3.422498 5.392886 7.024645 42 H 4.988228 2.864108 3.753017 6.272146 5.569782 43 H 4.950271 5.422278 7.181827 5.813757 3.495924 44 H 6.467465 4.458351 4.880817 7.254573 7.021084 45 H 6.338489 6.921573 8.607564 6.861638 4.845866 46 H 4.583621 5.064840 6.148627 4.728486 3.726969 47 H 8.289286 8.743619 10.415966 8.630001 6.866004 48 H 7.054987 7.381987 8.513987 7.065227 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796949 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390730 8.135833 2.424668 0.000000 21 C 3.513242 4.145794 6.840044 4.232427 4.778884 22 C 6.655881 7.280908 1.367531 8.011362 8.551163 23 C 2.364894 2.384049 8.635505 1.385958 1.384967 24 C 7.900966 7.770105 1.475710 9.254453 9.142933 25 C 4.685407 4.171395 7.312135 5.296756 4.834331 26 C 9.124471 9.134623 2.509990 10.489725 10.501862 27 C 8.074421 7.529744 2.484106 9.380822 8.907820 28 C 10.313891 10.123488 3.780464 11.671819 11.503573 29 C 9.393287 8.695340 3.763727 10.681456 10.061749 30 C 10.435635 9.928702 4.269674 11.760293 11.305888 31 C 11.783411 11.148102 5.704808 13.093045 12.514815 32 H 2.751405 3.851872 4.310040 3.981764 4.822137 33 H 4.138312 4.472209 3.620812 5.461271 5.724142 34 H 2.923599 4.159661 4.700340 4.202381 5.157156 35 H 4.563380 3.834229 4.110421 5.585212 4.990105 36 H 3.374202 3.007353 5.356601 4.161285 3.855845 37 H 4.556239 4.632468 4.321512 5.524830 5.586090 38 H 3.997426 2.871703 4.913504 5.045314 4.186121 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414572 4.632634 7.091807 4.060830 5.146066 43 H 7.573214 8.317965 2.212405 8.918444 9.575399 44 H 5.569870 4.710404 8.037830 6.064818 5.264541 45 H 9.262240 9.535612 2.740302 10.628131 10.875716 46 H 7.297646 6.559066 2.673466 8.561866 7.928770 47 H 11.253148 11.158434 4.654719 12.618739 12.536240 48 H 9.718711 8.766121 4.630887 10.953019 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793278 8.844620 0.000000 24 C 7.844322 2.537825 9.783700 0.000000 25 C 2.091393 7.716369 5.337618 8.016581 0.000000 26 C 8.970012 3.031376 11.090908 1.400558 9.219873 27 C 7.913540 3.763518 9.722095 1.400302 7.724031 28 C 10.000728 4.411472 12.189549 2.421720 10.039186 29 C 9.061547 4.946479 10.952498 2.422072 8.679570 30 C 10.042888 5.207789 12.128159 2.794147 9.795123 31 C 11.275024 6.618962 13.399877 4.229303 10.875893 32 H 4.832798 4.220995 4.847038 5.694016 5.970498 33 H 3.238774 3.841941 6.110397 4.619041 3.884616 34 H 2.644441 4.520557 5.145929 5.959143 4.136297 35 H 6.343656 4.880923 5.734590 4.919090 6.513711 36 H 6.019738 5.791727 4.337013 6.413593 6.495825 37 H 6.910563 4.656844 5.955435 5.393347 7.551929 38 H 3.704337 5.656409 5.086938 5.589528 3.183995 39 H 4.594704 7.261945 3.369083 7.390195 4.181221 40 H 4.723399 8.516577 2.161418 9.974079 6.027781 41 H 5.582913 9.420940 2.144300 9.812208 5.307568 42 H 1.080323 6.936730 4.875454 8.215154 3.150750 43 H 7.627735 1.079889 9.814905 2.942625 8.520985 44 H 3.135670 8.553252 5.900999 8.606407 1.080418 45 H 9.185451 2.744340 11.344480 2.162238 9.660078 46 H 7.223775 4.025718 8.807949 2.146646 6.915074 47 H 10.900797 5.074520 13.184996 3.404343 11.001690 48 H 9.329032 5.884780 11.093809 3.405026 8.709179 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453946 2.454079 1.435156 32 H 6.803718 6.149688 8.073709 7.528158 8.391180 33 H 5.758958 4.830534 6.833906 6.069273 6.967619 34 H 7.025218 6.364688 8.232666 7.674884 8.519512 35 H 6.212863 4.763054 7.164332 5.943647 7.049487 36 H 7.669955 6.423696 8.739163 7.662435 8.737019 37 H 6.492280 5.654833 7.606785 6.901448 7.786367 38 H 6.948992 5.179125 7.790940 6.255678 7.490806 39 H 8.783239 6.971792 9.664343 8.044715 9.337185 40 H 11.151326 10.208026 12.382156 11.535923 12.559339 41 H 11.193959 9.449617 12.122893 10.524909 11.819769 42 H 9.272505 8.450330 10.385373 9.655918 10.560195 43 H 2.929250 4.299338 4.257650 5.300000 5.282693 44 H 9.813479 8.163301 10.525525 8.999766 10.154593 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282092 3.310853 0.000000 34 H 9.883871 2.593218 1.778188 0.000000 35 H 8.298824 3.058448 4.284855 4.731617 0.000000 36 H 10.024748 2.492395 4.744210 4.530217 1.775857 37 H 9.105241 2.474204 4.898340 4.856637 1.774408 38 H 8.657928 4.034870 2.573318 3.479221 3.482201 39 H 10.487605 4.308085 4.508496 4.616909 3.521169 40 H 13.918809 4.511529 6.141416 4.677855 6.460455 41 H 12.965126 5.798289 6.571210 6.156878 5.546330 42 H 11.840548 4.756657 3.631756 2.540476 6.742612 43 H 6.622569 5.156267 4.672182 5.294763 5.939030 44 H 11.140218 6.907517 4.774927 5.187968 7.120480 45 H 4.583584 6.827939 6.013151 7.077840 6.645037 46 H 4.597191 5.590497 4.285779 5.829818 3.961701 47 H 2.675921 8.947401 7.748267 9.090547 8.164339 48 H 2.675821 8.060432 6.520205 8.177995 6.189011 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980649 4.816084 0.000000 39 H 3.154572 4.693023 2.392688 0.000000 40 H 4.968630 6.177918 6.022882 4.948371 0.000000 41 H 4.521360 6.287892 4.732909 2.493788 4.298143 42 H 6.245748 7.042999 4.521808 5.253117 4.320218 43 H 6.830261 5.623421 6.644888 8.319736 9.356410 44 H 7.183599 8.308031 3.707794 4.555655 6.826799 45 H 7.949687 6.654856 7.500679 9.294889 11.201954 46 H 5.632530 5.100713 4.220723 5.945030 9.441384 47 H 9.706965 8.492625 8.837125 10.725139 13.291805 48 H 7.933014 7.349262 6.311269 8.010023 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464136 7.607834 0.000000 44 H 5.538036 4.166698 9.360854 0.000000 45 H 11.637435 9.366069 2.294997 10.335426 0.000000 46 H 8.426566 7.829820 4.766134 7.324226 4.295011 47 H 13.175872 11.238834 4.714293 11.498307 2.454709 48 H 10.460498 10.016941 6.315935 8.906183 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551275510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130130844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2472 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3275 2855. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000588 -0.000003542 -0.000002389 2 9 0.000000364 -0.000002288 -0.000000427 3 9 -0.000000314 0.000002046 0.000000539 4 8 -0.000000139 0.000001625 0.000000664 5 7 0.000000518 -0.000000824 0.000003125 6 7 -0.000000041 -0.000000341 -0.000001757 7 7 -0.000000166 0.000000509 0.000004560 8 7 -0.000000102 -0.000000446 0.000005856 9 7 -0.000000163 0.000002053 -0.000000724 10 6 -0.000000097 0.000000241 0.000000223 11 6 0.000000081 -0.000000430 -0.000001737 12 6 0.000000163 -0.000001165 0.000001629 13 6 -0.000000151 0.000000691 -0.000000048 14 6 -0.000000253 0.000001138 -0.000003174 15 6 0.000000193 -0.000001305 -0.000001841 16 6 -0.000000011 -0.000000619 0.000000062 17 6 -0.000000350 0.000002400 0.000000775 18 6 0.000000047 -0.000001630 -0.000001974 19 6 0.000000184 -0.000000173 0.000000255 20 6 -0.000000510 0.000002929 0.000000745 21 6 0.000000624 -0.000001971 0.000004201 22 6 0.000000547 -0.000003314 -0.000002012 23 6 -0.000000375 0.000001650 0.000000177 24 6 0.000000182 -0.000000753 -0.000001526 25 6 0.000000177 0.000000447 0.000005569 26 6 0.000000457 -0.000001841 -0.000001953 27 6 -0.000000197 0.000000962 -0.000001071 28 6 0.000000195 -0.000001036 -0.000001892 29 6 -0.000000101 0.000001619 -0.000000542 30 6 0.000000102 0.000000750 -0.000001289 31 6 -0.000000896 0.000001094 -0.000000487 32 1 0.000000257 -0.000001363 -0.000002256 33 1 0.000000252 -0.000001577 0.000001658 34 1 0.000000543 -0.000002615 0.000001068 35 1 -0.000000445 0.000002205 -0.000002773 36 1 -0.000000350 0.000001800 -0.000003064 37 1 -0.000000249 0.000000726 -0.000004494 38 1 -0.000000340 0.000001822 0.000001936 39 1 -0.000000625 0.000003437 0.000000858 40 1 0.000000152 -0.000001195 -0.000000174 41 1 -0.000000766 0.000004298 0.000000970 42 1 0.000000596 -0.000002859 0.000003863 43 1 0.000000744 -0.000004455 -0.000002374 44 1 -0.000000156 0.000001713 0.000006684 45 1 0.000000476 -0.000003085 -0.000002725 46 1 -0.000000317 0.000001618 -0.000000481 47 1 0.000000235 -0.000001843 -0.000002200 48 1 -0.000000564 0.000002900 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000079 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 92 128 DE= 2.00D-11 DEPred=-1.78D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00460 0.00503 0.00623 0.00701 Eigenvalues --- 0.00901 0.00920 0.01308 0.01532 0.01692 Eigenvalues --- 0.01735 0.01882 0.01958 0.02091 0.02104 Eigenvalues --- 0.02149 0.02166 0.02184 0.02200 0.02204 Eigenvalues --- 0.02211 0.02224 0.02229 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02324 0.02438 0.02500 Eigenvalues --- 0.02528 0.02706 0.02979 0.03809 0.03969 Eigenvalues --- 0.05021 0.05317 0.05383 0.05514 0.05612 Eigenvalues --- 0.05695 0.06117 0.06444 0.06558 0.07232 Eigenvalues --- 0.07804 0.08178 0.08587 0.09342 0.12327 Eigenvalues --- 0.14641 0.15375 0.15512 0.15921 0.15972 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16022 Eigenvalues --- 0.16050 0.16104 0.16171 0.16481 0.17156 Eigenvalues --- 0.17827 0.19910 0.21986 0.22019 0.22276 Eigenvalues --- 0.22835 0.23125 0.23293 0.24033 0.24188 Eigenvalues --- 0.24367 0.24775 0.24909 0.25035 0.25426 Eigenvalues --- 0.25606 0.25840 0.26210 0.26759 0.27889 Eigenvalues --- 0.28970 0.29221 0.29972 0.31096 0.32255 Eigenvalues --- 0.32663 0.32928 0.33939 0.34514 0.34540 Eigenvalues --- 0.34616 0.34666 0.34807 0.35109 0.35157 Eigenvalues --- 0.35489 0.35496 0.35517 0.35635 0.35666 Eigenvalues --- 0.35758 0.35803 0.36013 0.36073 0.36306 Eigenvalues --- 0.36540 0.40666 0.41785 0.42160 0.42674 Eigenvalues --- 0.43145 0.43536 0.44263 0.45950 0.46302 Eigenvalues --- 0.46594 0.46897 0.47572 0.47726 0.48010 Eigenvalues --- 0.48174 0.49032 0.49519 0.50466 0.52290 Eigenvalues --- 0.52463 0.53504 0.55352 0.56461 0.61603 Eigenvalues --- 0.64335 0.65718 1.28662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.37413305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13915194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20535 -0.00000 0.00000 0.00000 0.00000 2.20535 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00001 -0.00001 -2.84358 D6 -0.75780 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00001 -0.00001 1.35527 D8 3.03750 -0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 0.00000 0.00000 -1.02779 D11 1.05868 0.00000 0.00000 0.00000 0.00000 1.05868 D12 3.12169 -0.00000 0.00000 0.00000 0.00000 3.12169 D13 1.97369 -0.00000 0.00000 -0.00000 -0.00000 1.97368 D14 -2.22302 0.00000 0.00000 -0.00000 -0.00000 -2.22303 D15 -0.16001 -0.00000 0.00000 -0.00000 -0.00000 -0.16002 D16 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 -0.00000 0.00000 0.00000 0.00000 -3.02909 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11910 D20 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D21 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92187 -0.00000 0.00000 -0.00000 -0.00000 -0.92187 D31 1.24999 -0.00000 0.00000 -0.00000 -0.00000 1.24999 D32 -2.98757 -0.00000 0.00000 -0.00000 -0.00000 -2.98757 D33 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D34 -0.82084 0.00000 0.00000 -0.00000 -0.00000 -0.82085 D35 1.22479 -0.00000 0.00000 -0.00000 -0.00000 1.22478 D36 1.17417 -0.00000 0.00000 -0.00000 -0.00000 1.17417 D37 -2.93715 -0.00000 0.00000 -0.00000 -0.00000 -2.93716 D38 -0.89152 -0.00000 0.00000 -0.00000 -0.00000 -0.89153 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96154 0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99851 -0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 -0.00000 0.00000 0.00000 0.00000 1.20052 D44 -0.90670 -0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 -0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07216 -0.00000 0.00000 0.00000 0.00000 -3.07216 D49 0.06284 -0.00000 0.00000 0.00000 0.00000 0.06285 D50 1.14810 -0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00008 -0.00000 0.00000 0.00000 0.00000 -2.00008 D52 -0.97061 0.00000 0.00000 0.00000 0.00000 -0.97060 D53 2.16440 0.00000 0.00000 0.00000 0.00000 2.16440 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 -0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 -0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07272 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92982 D64 -1.22262 -0.00000 0.00000 -0.00000 -0.00000 -1.22263 D65 -2.17095 -0.00000 0.00000 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-0.00000 3.13450 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12338 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92625 -0.00000 0.00000 -0.00003 -0.00003 -2.92628 D90 0.21696 -0.00000 0.00000 -0.00003 -0.00003 0.21693 D91 0.22997 -0.00000 0.00000 -0.00003 -0.00003 0.22994 D92 -2.91001 -0.00000 0.00000 -0.00003 -0.00003 -2.91004 D93 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.508447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700262 2.596325 2 9 0 -3.549668 -1.002021 1.765904 3 9 0 -6.991684 -0.957348 -1.399756 4 8 0 -0.814809 0.237205 -1.265022 5 7 0 -2.120124 2.019271 0.700954 6 7 0 1.556027 -1.052320 0.249750 7 7 0 -1.849542 2.725943 -0.421239 8 7 0 -3.659741 3.572192 0.623238 9 7 0 8.633995 0.988727 -1.670985 10 6 0 -1.514325 -0.222071 -0.134155 11 6 0 -0.878576 -1.580384 0.289260 12 6 0 -1.368071 0.817726 1.004635 13 6 0 -2.998790 -0.433049 -0.467720 14 6 0 -0.819050 -2.561658 -0.885907 15 6 0 0.489753 -1.407738 0.897999 16 6 0 -3.943015 -0.807280 0.486945 17 6 0 -3.470911 -0.246510 -1.766916 18 6 0 2.659374 -0.983851 1.074633 19 6 0 -5.286036 -0.989791 0.207500 20 6 0 -4.810003 -0.418943 -2.100430 21 6 0 -3.204877 2.529805 1.300484 22 6 0 2.418027 -1.299642 2.383133 23 6 0 -5.695228 -0.787687 -1.101163 24 6 0 3.954500 -0.573916 0.498157 25 6 0 -2.799928 3.644700 -0.422000 26 6 0 5.152629 -0.726626 1.207191 27 6 0 3.991168 -0.017203 -0.786200 28 6 0 6.358187 -0.324344 0.655416 29 6 0 5.191302 0.386581 -1.349598 30 6 0 6.380421 0.235347 -0.627567 31 6 0 7.626711 0.651705 -1.204698 32 1 0 -1.529838 -1.997159 1.062286 33 1 0 -0.314049 1.082034 1.108818 34 1 0 -1.736547 0.429498 1.953004 35 1 0 -0.160759 -2.178898 -1.666578 36 1 0 -1.815325 -2.714720 -1.307449 37 1 0 -0.436288 -3.526734 -0.545889 38 1 0 -1.013354 1.183871 -1.365565 39 1 0 -2.758257 0.035240 -2.532144 40 1 0 -5.982872 -1.277193 0.984353 41 1 0 -5.163839 -0.271697 -3.113475 42 1 0 -3.614400 2.120729 2.212649 43 1 0 3.102975 -1.306412 3.217975 44 1 0 -2.867354 4.390622 -1.200689 45 1 0 5.153010 -1.173964 2.194856 46 1 0 3.064998 0.097161 -1.336654 47 1 0 7.281080 -0.447388 1.210479 48 1 0 5.211062 0.819270 -2.343372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599488 4.266339 6.292765 0.000000 5 N 5.073801 3.507979 6.083201 2.957138 0.000000 6 N 2.560102 5.326291 8.705932 3.094879 4.811688 7 N 5.960345 4.644539 6.400450 2.824263 1.353483 8 N 7.159480 4.716060 5.975875 4.772976 2.188156 9 N 9.347891 12.814715 15.748734 9.487333 11.060705 10 C 3.850935 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106399 6.372679 2.392382 3.829941 12 C 3.663050 2.941152 6.368439 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855123 14 C 3.920823 4.113495 6.398379 2.824426 5.019545 15 C 1.744963 4.151480 7.839287 3.014363 4.312154 16 C 5.234454 1.352176 3.588391 3.734436 3.370181 17 C 6.251616 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247431 9.963244 4.362902 5.657030 19 C 6.542924 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585639 21 C 5.943215 3.579007 5.813040 4.189303 1.340436 22 C 1.715500 6.006907 10.147417 5.110985 5.868537 23 C 7.498080 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622532 11.116116 5.149080 6.608086 25 C 7.097741 5.190477 6.301244 4.032667 2.089301 26 C 4.705409 8.724562 12.423113 6.530783 7.790325 27 C 4.969013 8.021677 11.040080 4.836467 6.611108 28 C 6.079410 9.992899 13.521963 7.446831 8.796384 29 C 6.287242 9.382917 12.256990 6.008564 7.767071 30 C 6.759311 10.289143 13.447379 7.223413 8.786730 31 C 8.190315 11.682069 14.707976 8.451905 10.025095 32 H 2.775153 2.359045 6.080676 3.304544 4.075624 33 H 3.333956 3.904392 7.419086 2.568972 2.075253 34 H 3.346741 2.317684 6.385985 3.352949 2.059645 35 H 4.388160 4.965045 6.944416 2.535071 5.202782 36 H 4.787446 3.922598 5.467318 3.117161 5.151432 37 H 3.827445 4.627277 7.092535 3.850672 5.928583 38 H 5.212726 4.584443 6.350309 0.972474 2.488641 39 H 6.458865 4.491710 4.493265 2.328815 3.846624 40 H 6.949308 2.570413 2.608444 5.836263 5.086041 41 H 8.353301 5.191075 2.597685 4.752875 5.390974 42 H 5.823610 3.155208 5.824953 4.845572 2.127998 43 H 2.452356 6.816071 11.106189 6.150533 6.684035 44 H 8.043650 6.192481 6.756516 4.633351 3.130160 45 H 4.439001 8.714940 12.667350 7.041095 8.082511 46 H 4.898499 7.388360 10.112013 3.882994 5.893373 47 H 6.779917 10.859154 14.518443 8.493539 9.732762 48 H 7.108319 9.846503 12.367448 6.149207 8.028338 6 7 8 9 10 6 N 0.000000 7 N 5.130634 0.000000 8 N 6.980677 2.254749 0.000000 9 N 7.612668 10.699735 12.770031 0.000000 10 C 3.203710 2.980868 4.424126 10.335196 0.000000 11 C 2.491527 4.471246 5.864764 10.046487 1.558355 12 C 3.552080 2.430273 3.603374 10.355168 1.549004 13 C 4.652378 3.361870 4.203452 11.780959 1.536038 14 C 3.034602 5.407084 6.926122 10.128259 2.553861 15 C 1.297494 4.929504 6.487950 8.869690 2.547053 16 C 5.509607 4.206078 4.390740 12.886562 2.574251 17 C 5.475982 3.643509 4.508989 12.168145 2.548477 18 C 1.379310 6.027482 7.803365 6.864807 4.411490 19 C 6.842479 5.100146 4.861004 14.184869 3.864185 20 C 6.815486 4.634039 4.966954 13.524312 3.842719 21 C 6.049948 2.199939 1.323682 12.302985 3.533974 22 C 2.314203 6.502460 7.985691 7.766000 4.791794 23 C 7.380766 5.253304 5.111293 14.450155 4.328392 24 C 2.458302 6.739530 8.670786 5.389314 5.516490 25 C 6.441086 1.321873 1.355382 11.804607 4.085040 26 C 3.736083 7.975112 9.822358 4.831795 6.819242 27 C 2.841579 6.463122 8.567770 4.832244 5.547755 28 C 4.873937 8.822146 10.749089 3.509358 7.912669 29 C 4.224166 7.477162 9.611513 3.509701 6.842017 30 C 5.069768 8.601043 10.653821 2.595168 7.923365 31 C 6.470882 9.732196 11.800618 1.160012 9.244895 32 H 3.327987 4.960923 5.978873 10.940283 2.140712 33 H 2.964903 2.720524 4.198849 9.370352 2.164795 34 H 3.992230 3.305066 3.917076 10.999734 2.197762 35 H 2.808708 5.334822 7.110638 9.347810 2.830129 36 H 4.068717 5.512472 6.830423 11.092158 2.771374 37 H 3.274917 6.411615 7.883671 10.194374 3.500355 38 H 3.769816 1.992222 4.082007 9.654154 1.934946 39 H 5.247359 3.538583 4.824846 11.464473 2.713656 40 H 7.577943 5.923277 5.389237 15.027908 4.725702 41 H 7.554949 5.217139 5.567838 13.930171 4.711450 42 H 6.376091 3.227750 2.152911 12.899117 3.925114 43 H 3.356780 7.350591 8.733142 7.730574 5.807928 44 H 7.162101 2.101104 2.150446 12.003128 4.923933 45 H 4.091030 8.431427 10.132155 5.633757 7.126272 46 H 2.472848 5.648113 7.819152 5.649814 4.745325 47 H 5.836538 9.803101 11.670623 3.492226 8.900447 48 H 4.856584 7.561886 9.750410 3.492462 7.155128 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088525 1.393913 3.836889 4.492098 17 C 3.567532 3.638136 1.394850 3.628836 4.912951 18 C 3.672840 4.412584 5.890421 4.293324 2.217687 19 C 4.447605 4.387823 2.448954 4.860069 5.831913 20 C 4.745069 4.797674 2.438531 4.689775 6.168930 21 C 4.829896 2.528359 3.456518 6.032865 5.414474 22 C 3.915445 4.551707 6.182253 4.770532 2.436298 23 C 5.075607 5.073069 2.792453 5.193305 6.529556 24 C 4.941178 5.524757 7.021467 5.352899 3.586029 25 C 5.612396 3.475239 4.082852 6.531307 6.171834 26 C 6.160108 6.704146 8.326893 6.588577 4.722491 27 C 5.226333 5.711886 7.009556 5.442646 4.126745 28 C 7.354077 7.818014 9.424769 7.674242 5.972530 29 C 6.587734 6.982383 8.278111 6.710548 5.511428 30 C 7.538600 7.939923 9.404356 7.728025 6.302940 31 C 8.919307 9.263628 10.706124 9.042024 7.720026 32 H 1.093349 2.820119 2.635370 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184549 2.624787 34 H 2.746594 1.088989 2.863066 4.224716 3.073252 35 H 2.167668 4.191985 3.541140 1.090550 2.755886 36 H 2.171105 4.245461 2.704025 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726263 38 H 3.224550 2.424405 2.713396 3.781113 3.754929 39 H 3.755498 3.879911 2.130493 3.635175 4.939397 40 H 5.160321 5.068085 3.424301 5.640282 6.474517 41 H 5.626255 5.705570 3.422498 5.392882 7.024643 42 H 4.988226 2.864107 3.753017 6.272143 5.569781 43 H 4.950271 5.422277 7.181828 5.813757 3.495924 44 H 6.467464 4.458351 4.880812 7.254573 7.021085 45 H 6.338494 6.921557 8.607562 6.861654 4.845870 46 H 4.583615 5.064874 6.148633 4.728458 3.726967 47 H 8.289289 8.743609 10.415963 8.630011 6.866006 48 H 7.054982 7.382014 8.513991 7.065205 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383874 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513236 4.145798 6.840046 4.232422 4.778887 22 C 6.655885 7.280906 1.367532 8.011365 8.551163 23 C 2.364894 2.384049 8.635506 1.385959 1.384967 24 C 7.900970 7.770101 1.475711 9.254455 9.142930 25 C 4.685398 4.171394 7.312139 5.296745 4.834328 26 C 9.124472 9.134619 2.509991 10.489726 10.501859 27 C 8.074427 7.529742 2.484106 9.380825 8.907817 28 C 10.313892 10.123484 3.780464 11.671820 11.503569 29 C 9.393293 8.695338 3.763727 10.681459 10.061745 30 C 10.435638 9.928698 4.269675 11.760294 11.305884 31 C 11.783414 11.148098 5.704807 13.093045 12.514810 32 H 2.751409 3.851872 4.310040 3.981767 4.822138 33 H 4.138312 4.472209 3.620814 5.461272 5.724143 34 H 2.923602 4.159665 4.700341 4.202385 5.157161 35 H 4.563382 3.834227 4.110417 5.585213 4.990104 36 H 3.374202 3.007347 5.356599 4.161283 3.855840 37 H 4.556239 4.632463 4.321513 5.524828 5.586085 38 H 3.997423 2.871700 4.913504 5.045310 4.186118 39 H 3.350879 1.082974 6.587725 3.866006 2.145301 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414569 4.632639 7.091808 4.060828 5.146072 43 H 7.573218 8.317963 2.212406 8.918448 9.575398 44 H 5.569860 4.710401 8.037834 6.064805 5.264536 45 H 9.262240 9.535608 2.740303 10.628132 10.875714 46 H 7.297655 6.559065 2.673467 8.561871 7.928767 47 H 11.253148 11.158429 4.654719 12.618739 12.536236 48 H 9.718718 8.766118 4.630887 10.953023 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888675 0.000000 23 C 4.793277 8.844621 0.000000 24 C 7.844328 2.537826 9.783700 0.000000 25 C 2.091393 7.716369 5.337610 8.016589 0.000000 26 C 8.970003 3.031375 11.090908 1.400558 9.219865 27 C 7.913568 3.763521 9.722095 1.400302 7.724064 28 C 10.000724 4.411471 12.189548 2.421721 10.039184 29 C 9.061576 4.946482 10.952496 2.422073 8.679605 30 C 10.042901 5.207790 12.128158 2.794147 9.795139 31 C 11.275038 6.618963 13.399874 4.229302 10.875911 32 H 4.832794 4.220996 4.847041 5.694017 5.970495 33 H 3.238775 3.841939 6.110398 4.619046 3.884618 34 H 2.644441 4.520555 5.145934 5.959146 4.136296 35 H 6.343657 4.880920 5.734589 4.919085 6.513715 36 H 6.019734 5.791728 4.337010 6.413590 6.495820 37 H 6.910560 4.656847 5.955431 5.393346 7.551928 38 H 3.704339 5.656408 5.086934 5.589530 3.183998 39 H 4.594710 7.261940 3.369082 7.390190 4.181225 40 H 4.723392 8.516584 2.161418 9.974084 6.027769 41 H 5.582918 9.420937 2.144300 9.812203 5.307568 42 H 1.080323 6.936727 4.875457 8.215159 3.150750 43 H 7.627734 1.079889 9.814908 2.942627 8.520985 44 H 3.135670 8.553253 5.900988 8.606416 1.080418 45 H 9.185428 2.744335 11.344480 2.162238 9.660056 46 H 7.223820 4.025723 8.807949 2.146646 6.915127 47 H 10.900783 5.074519 13.184994 3.404343 11.001677 48 H 9.329075 5.884783 11.093807 3.405026 8.709230 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803721 6.149686 8.073711 7.528156 8.391179 33 H 5.758949 4.830560 6.833901 6.069296 6.967628 34 H 7.025211 6.364707 8.232662 7.674901 8.519519 35 H 6.212868 4.763033 7.164334 5.943628 7.049479 36 H 7.669962 6.423680 8.739167 7.662420 8.737013 37 H 6.492294 5.654814 7.606795 6.901432 7.786363 38 H 6.948987 5.179139 7.790937 6.255692 7.490811 39 H 8.783233 6.971787 9.664337 8.044710 9.337178 40 H 11.151330 10.208032 12.382159 11.535929 12.559343 41 H 11.193955 9.449610 12.122887 10.524901 11.819762 42 H 9.272496 8.450356 10.385367 9.655945 10.560206 43 H 2.929246 4.299344 4.257649 5.300006 5.282695 44 H 9.813472 8.163335 10.525523 8.999803 10.154610 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282101 3.310852 0.000000 34 H 9.883878 2.593216 1.778188 0.000000 35 H 8.298815 3.058448 4.284857 4.731617 0.000000 36 H 10.024740 2.492396 4.744209 4.530216 1.775857 37 H 9.105236 2.474202 4.898341 4.856635 1.774408 38 H 8.657932 4.034870 2.573320 3.479222 3.482204 39 H 10.487597 4.308084 4.508497 4.616913 3.521166 40 H 13.918812 4.511534 6.141417 4.677859 6.460457 41 H 12.965117 5.798289 6.571211 6.156883 5.546327 42 H 11.840560 4.756652 3.631756 2.540475 6.742613 43 H 6.622571 5.156267 4.672180 5.294762 5.939028 44 H 11.140238 6.907514 4.774929 5.187968 7.120484 45 H 4.583583 6.827945 6.013131 7.077823 6.645051 46 H 4.597190 5.590492 4.285821 5.829847 3.961666 47 H 2.675920 8.947404 7.748255 9.090537 8.164346 48 H 2.675821 8.060428 6.520238 8.178021 6.188983 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816086 0.000000 39 H 3.154565 4.693018 2.392686 0.000000 40 H 4.968630 6.177918 6.022879 4.948371 0.000000 41 H 4.521353 6.287886 4.732905 2.493788 4.298143 42 H 6.245744 7.042994 4.521810 5.253123 4.320214 43 H 6.830261 5.623423 6.644886 8.319732 9.356417 44 H 7.183595 8.308030 3.707795 4.555658 6.826785 45 H 7.949702 6.654883 7.500669 9.294884 11.201958 46 H 5.632502 5.100679 4.220749 5.945026 9.441391 47 H 9.706974 8.492642 8.837118 10.725132 13.291807 48 H 7.932990 7.349235 6.311290 8.010018 11.864782 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464134 7.607832 0.000000 44 H 5.538033 4.166697 9.360855 0.000000 45 H 11.637433 9.366045 2.294986 10.335404 0.000000 46 H 8.426559 7.829862 4.766141 7.324280 4.295011 47 H 13.175867 11.238819 4.714289 11.498294 2.454708 48 H 10.460489 10.016980 6.315943 8.906238 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627082 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550700623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129555865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2405 664. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000550 -0.000003553 -0.000002313 2 9 0.000000401 -0.000002302 -0.000000376 3 9 -0.000000345 0.000002050 0.000000490 4 8 -0.000000297 0.000001693 0.000000604 5 7 0.000000168 -0.000001017 0.000003459 6 7 0.000000219 -0.000000414 -0.000001634 7 7 0.000000105 0.000000671 0.000003995 8 7 0.000000503 -0.000000951 0.000005738 9 7 -0.000000397 0.000001939 -0.000000585 10 6 0.000000010 0.000000195 0.000000135 11 6 -0.000000003 -0.000000394 -0.000001820 12 6 0.000000328 -0.000001455 0.000001511 13 6 -0.000000106 0.000000674 0.000000447 14 6 -0.000000286 0.000001188 -0.000003115 15 6 0.000000088 -0.000001257 -0.000001847 16 6 0.000000075 -0.000000566 -0.000000021 17 6 -0.000000470 0.000002457 0.000000506 18 6 0.000000363 -0.000001545 -0.000001777 19 6 0.000000025 -0.000000147 -0.000000023 20 6 -0.000000542 0.000002920 0.000000683 21 6 0.000000178 -0.000001459 0.000004289 22 6 0.000000545 -0.000003257 -0.000002357 23 6 -0.000000249 0.000001592 0.000000533 24 6 0.000000024 -0.000000844 -0.000001625 25 6 -0.000000176 0.000000702 0.000005815 26 6 0.000000176 -0.000001806 -0.000002139 27 6 -0.000000170 0.000000887 -0.000000755 28 6 0.000000146 -0.000001155 -0.000001794 29 6 -0.000000436 0.000001638 -0.000000597 30 6 -0.000000165 0.000000604 -0.000001051 31 6 -0.000000067 0.000001436 -0.000000942 32 1 0.000000190 -0.000001436 -0.000002175 33 1 0.000000351 -0.000001489 0.000001646 34 1 0.000000458 -0.000002607 0.000001142 35 1 -0.000000448 0.000002216 -0.000002770 36 1 -0.000000394 0.000001766 -0.000003097 37 1 -0.000000215 0.000000709 -0.000004514 38 1 -0.000000288 0.000001826 0.000001972 39 1 -0.000000556 0.000003461 0.000000796 40 1 0.000000232 -0.000001175 -0.000000171 41 1 -0.000000731 0.000004296 0.000000993 42 1 0.000000610 -0.000002915 0.000003814 43 1 0.000000730 -0.000004433 -0.000002389 44 1 -0.000000136 0.000001614 0.000006717 45 1 0.000000512 -0.000003177 -0.000002683 46 1 -0.000000296 0.000001715 -0.000000465 47 1 0.000000310 -0.000001909 -0.000002227 48 1 -0.000000523 0.000003012 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000001850 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 0.000000058 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 92 129 DE= -1.82D-11 DEPred=-1.51D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00309 0.00396 0.00466 0.00621 0.00702 Eigenvalues --- 0.00887 0.00914 0.01334 0.01532 0.01699 Eigenvalues --- 0.01746 0.01880 0.01958 0.02091 0.02105 Eigenvalues --- 0.02149 0.02166 0.02184 0.02200 0.02203 Eigenvalues --- 0.02211 0.02224 0.02228 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02325 0.02442 0.02500 Eigenvalues --- 0.02530 0.02708 0.02997 0.03760 0.03968 Eigenvalues --- 0.05025 0.05317 0.05369 0.05525 0.05613 Eigenvalues --- 0.05694 0.06108 0.06448 0.06555 0.07235 Eigenvalues --- 0.07815 0.08172 0.08613 0.09341 0.12328 Eigenvalues --- 0.14648 0.15410 0.15585 0.15929 0.15972 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16021 Eigenvalues --- 0.16049 0.16114 0.16173 0.16516 0.17161 Eigenvalues --- 0.17843 0.19914 0.21960 0.21990 0.22242 Eigenvalues --- 0.22835 0.23102 0.23311 0.24058 0.24195 Eigenvalues --- 0.24377 0.24765 0.24910 0.25030 0.25431 Eigenvalues --- 0.25585 0.25835 0.26211 0.26788 0.27898 Eigenvalues --- 0.28973 0.29219 0.29963 0.31147 0.32245 Eigenvalues --- 0.32657 0.32935 0.33947 0.34514 0.34540 Eigenvalues --- 0.34613 0.34667 0.34792 0.35072 0.35172 Eigenvalues --- 0.35489 0.35497 0.35502 0.35635 0.35669 Eigenvalues --- 0.35753 0.35804 0.36013 0.36076 0.36303 Eigenvalues --- 0.36554 0.40637 0.41783 0.42148 0.42685 Eigenvalues --- 0.43139 0.43533 0.44451 0.45977 0.46446 Eigenvalues --- 0.46751 0.46899 0.47584 0.47789 0.48120 Eigenvalues --- 0.48137 0.49039 0.49524 0.50468 0.52216 Eigenvalues --- 0.52447 0.53504 0.55421 0.56461 0.61692 Eigenvalues --- 0.64470 0.65826 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.39300963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.09421019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 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0.00000 2.11080 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 -0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 -0.00000 0.00000 0.00000 0.00000 2.07402 A72 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.070588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700262 2.596327 2 9 0 -3.549661 -1.002021 1.765909 3 9 0 -6.991689 -0.957356 -1.399738 4 8 0 -0.814814 0.237194 -1.265032 5 7 0 -2.120121 2.019272 0.700935 6 7 0 1.556027 -1.052321 0.249751 7 7 0 -1.849536 2.725938 -0.421262 8 7 0 -3.659726 3.572204 0.623216 9 7 0 8.633994 0.988741 -1.670972 10 6 0 -1.514326 -0.222076 -0.134160 11 6 0 -0.878577 -1.580386 0.289262 12 6 0 -1.368069 0.817728 1.004624 13 6 0 -2.998792 -0.433055 -0.467718 14 6 0 -0.819052 -2.561665 -0.885901 15 6 0 0.489752 -1.407739 0.898000 16 6 0 -3.943013 -0.807283 0.486952 17 6 0 -3.470918 -0.246517 -1.766913 18 6 0 2.659373 -0.983852 1.074635 19 6 0 -5.286035 -0.989795 0.207512 20 6 0 -4.810011 -0.418952 -2.100421 21 6 0 -3.204868 2.529817 1.300465 22 6 0 2.418026 -1.299642 2.383134 23 6 0 -5.695233 -0.787694 -1.101149 24 6 0 3.954498 -0.573915 0.498160 25 6 0 -2.799915 3.644701 -0.422025 26 6 0 5.152632 -0.726670 1.207176 27 6 0 3.991161 -0.017154 -0.786176 28 6 0 6.358191 -0.324384 0.655403 29 6 0 5.191295 0.386635 -1.349572 30 6 0 6.380420 0.235356 -0.627559 31 6 0 7.626710 0.651717 -1.204688 32 1 0 -1.529839 -1.997159 1.062289 33 1 0 -0.314046 1.082036 1.108805 34 1 0 -1.736546 0.429506 1.952994 35 1 0 -0.160764 -2.178907 -1.666576 36 1 0 -1.815328 -2.714732 -1.307439 37 1 0 -0.436286 -3.526739 -0.545880 38 1 0 -1.013353 1.183861 -1.365577 39 1 0 -2.758267 0.035232 -2.532144 40 1 0 -5.982867 -1.277196 0.984369 41 1 0 -5.163852 -0.271707 -3.113464 42 1 0 -3.614392 2.120749 2.212633 43 1 0 3.102974 -1.306408 3.217976 44 1 0 -2.867338 4.390619 -1.200718 45 1 0 5.153017 -1.174047 2.194823 46 1 0 3.064986 0.097245 -1.336616 47 1 0 7.281088 -0.447464 1.210452 48 1 0 5.211050 0.819362 -2.343329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447662 0.000000 3 F 8.755888 4.676631 0.000000 4 O 4.599494 4.266339 6.292765 0.000000 5 N 5.073807 3.507987 6.083200 2.957136 0.000000 6 N 2.560102 5.326285 8.705934 3.094883 4.811685 7 N 5.960350 4.644547 6.400454 2.824259 1.353484 8 N 7.159485 4.716079 5.975888 4.772976 2.188155 9 N 9.347890 12.814708 15.748741 9.487338 11.060693 10 C 3.850938 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106394 6.372678 2.392383 3.829941 12 C 3.663055 2.941154 6.368437 2.407166 1.449661 13 C 5.014985 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113492 6.398382 2.824424 5.019544 15 C 1.744963 4.151473 7.839287 3.014366 4.312154 16 C 5.234449 1.352176 3.588391 3.734435 3.370184 17 C 6.251617 3.613561 3.610532 2.746043 3.612302 18 C 2.534284 6.247423 9.963244 4.362909 5.657028 19 C 6.542917 2.333184 2.343834 4.864741 4.395562 20 C 7.400458 4.108158 2.353839 4.134006 4.585634 21 C 5.943221 3.579023 5.813045 4.189302 1.340436 22 C 1.715500 6.006899 10.147415 5.110992 5.868540 23 C 7.498076 3.587400 1.341171 4.989563 4.889580 24 C 3.981525 7.622524 11.116118 5.149086 6.608081 25 C 7.097746 5.190491 6.301255 4.032666 2.089301 26 C 4.705409 8.724558 12.423114 6.530793 7.790341 27 C 4.969011 8.021664 11.040083 4.836464 6.611073 28 C 6.079410 9.992895 13.521966 7.446841 8.796395 29 C 6.287240 9.382904 12.256995 6.008562 7.767038 30 C 6.759310 10.289135 13.447383 7.223417 8.786719 31 C 8.190314 11.682061 14.707982 8.451910 10.025084 32 H 2.775151 2.359038 6.080673 3.304545 4.075626 33 H 3.333963 3.904392 7.419085 2.568974 2.075253 34 H 3.346747 2.317684 6.385980 3.352949 2.059645 35 H 4.388161 4.965041 6.944417 2.535066 5.202777 36 H 4.787443 3.922596 5.467322 3.117162 5.151433 37 H 3.827441 4.627275 7.092540 3.850670 5.928583 38 H 5.212730 4.584446 6.350313 0.972474 2.488637 39 H 6.458869 4.491710 4.493266 2.328814 3.846615 40 H 6.949299 2.570412 2.608445 5.836263 5.086045 41 H 8.353301 5.191075 2.597684 4.752874 5.390967 42 H 5.823616 3.155225 5.824954 4.845573 2.127998 43 H 2.452357 6.816062 11.106186 6.150539 6.684038 44 H 8.043655 6.192496 6.756531 4.633350 3.130160 45 H 4.439002 8.714939 12.667348 7.041108 8.082544 46 H 4.898496 7.388342 10.112017 3.882983 5.893313 47 H 6.779918 10.859152 14.518445 8.493550 9.732786 48 H 7.108316 9.846488 12.367455 6.149201 8.028287 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980672 2.254748 0.000000 9 N 7.612669 10.699721 12.770009 0.000000 10 C 3.203710 2.980868 4.424129 10.335196 0.000000 11 C 2.491527 4.471245 5.864768 10.046489 1.558355 12 C 3.552077 2.430273 3.603374 10.355159 1.549003 13 C 4.652379 3.361871 4.203459 11.780961 1.536038 14 C 3.034604 5.407082 6.926126 10.128267 2.553860 15 C 1.297494 4.929503 6.487951 8.869691 2.547053 16 C 5.509604 4.206084 4.390754 12.886560 2.574251 17 C 5.475986 3.643507 4.508990 12.168154 2.548477 18 C 1.379310 6.027480 7.803361 6.864807 4.411491 19 C 6.842478 5.100152 4.861021 14.184869 3.864185 20 C 6.815490 4.634039 4.966959 13.524322 3.842718 21 C 6.049945 2.199939 1.323682 12.302967 3.533977 22 C 2.314203 6.502462 7.985692 7.765999 4.791796 23 C 7.380767 5.253307 5.111304 14.450161 4.328391 24 C 2.458302 6.739524 8.670776 5.389314 5.516490 25 C 6.441082 1.321873 1.355381 11.804587 4.085042 26 C 3.736079 7.975128 9.822372 4.831796 6.819247 27 C 2.841583 6.463084 8.567727 4.832245 5.547748 28 C 4.873934 8.822157 10.749097 3.509358 7.912673 29 C 4.224169 7.477125 9.611468 3.509702 6.842011 30 C 5.069769 8.601030 10.653803 2.595168 7.923364 31 C 6.470883 9.732183 11.800598 1.160012 9.244895 32 H 3.327988 4.960924 5.978880 10.940284 2.140713 33 H 2.964899 2.720524 4.198846 9.370341 2.164795 34 H 3.992228 3.305066 3.917076 10.999726 2.197761 35 H 2.808714 5.334815 7.110637 9.347822 2.830127 36 H 4.068720 5.512474 6.830432 11.092169 2.771376 37 H 3.274917 6.411612 7.883676 10.194379 3.500355 38 H 3.769815 1.992218 4.082005 9.654152 1.934947 39 H 5.247366 3.538575 4.824842 11.464485 2.713656 40 H 7.577939 5.923285 5.389257 15.027906 4.725701 41 H 7.554955 5.217137 5.567838 13.930185 4.711450 42 H 6.376089 3.227751 2.152911 12.899101 3.925117 43 H 3.356780 7.350593 8.733141 7.730570 5.807930 44 H 7.162096 2.101104 2.150446 12.003106 4.923935 45 H 4.091022 8.431461 10.132191 5.633758 7.126280 46 H 2.472857 5.648046 7.819081 5.649815 4.745310 47 H 5.836534 9.803125 11.670646 3.492226 8.900454 48 H 4.856589 7.561828 9.750343 3.492463 7.155117 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900960 3.871064 2.495360 0.000000 16 C 3.166629 3.088524 1.393913 3.836889 4.492094 17 C 3.567534 3.638133 1.394850 3.628841 4.912953 18 C 3.672841 4.412582 5.890422 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860069 5.831910 20 C 4.745070 4.797671 2.438531 4.689780 6.168932 21 C 4.829900 2.528359 3.456523 6.032869 5.414475 22 C 3.915445 4.551710 6.182253 4.770531 2.436298 23 C 5.075606 5.073067 2.792453 5.193308 6.529555 24 C 4.941178 5.524753 7.021468 5.352902 3.586029 25 C 5.612398 3.475239 4.082858 6.531308 6.171833 26 C 6.160104 6.704158 8.326896 6.588565 4.722488 27 C 5.226338 5.711859 7.009553 5.442668 4.126747 28 C 7.354074 7.818022 9.424773 7.674234 5.972528 29 C 6.587738 6.982359 8.278109 6.710569 5.511430 30 C 7.538602 7.939915 9.404357 7.728031 6.302940 31 C 8.919309 9.263620 10.706126 9.042032 7.720027 32 H 1.093349 2.820121 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462482 4.184548 2.624787 34 H 2.746595 1.088989 2.863062 4.224717 3.073253 35 H 2.167668 4.191982 3.541139 1.090550 2.755888 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706026 4.017889 1.092471 2.726261 38 H 3.224550 2.424403 2.713399 3.781113 3.754930 39 H 3.755501 3.879907 2.130493 3.635182 4.939401 40 H 5.160318 5.068085 3.424301 5.640280 6.474512 41 H 5.626257 5.705566 3.422498 5.392887 7.024646 42 H 4.988231 2.864109 3.753020 6.272149 5.569783 43 H 4.950271 5.422279 7.181827 5.813757 3.495924 44 H 6.467466 4.458351 4.880819 7.254574 7.021085 45 H 6.338486 6.921582 8.607566 6.861629 4.845864 46 H 4.583625 5.064827 6.148626 4.728499 3.726971 47 H 8.289285 8.743626 10.415968 8.629995 6.866003 48 H 7.054990 7.381978 8.513987 7.065237 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796950 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390730 8.135834 2.424668 0.000000 21 C 3.513246 4.145796 6.840043 4.232432 4.778886 22 C 6.655880 7.280909 1.367531 8.011361 8.551164 23 C 2.364894 2.384049 8.635506 1.385958 1.384967 24 C 7.900966 7.770107 1.475710 9.254453 9.142935 25 C 4.685410 4.171396 7.312136 5.296760 4.834333 26 C 9.124471 9.134625 2.509990 10.489725 10.501864 27 C 8.074421 7.529746 2.484105 9.380822 8.907823 28 C 10.313892 10.123491 3.780464 11.671820 11.503575 29 C 9.393287 8.695343 3.763727 10.681457 10.061753 30 C 10.435635 9.928705 4.269674 11.760294 11.305891 31 C 11.783412 11.148106 5.704807 13.093046 12.514819 32 H 2.751404 3.851873 4.310040 3.981763 4.822137 33 H 4.138311 4.472208 3.620813 5.461271 5.724141 34 H 2.923598 4.159660 4.700341 4.202380 5.157155 35 H 4.563380 3.834230 4.110422 5.585212 4.990106 36 H 3.374203 3.007355 5.356602 4.161285 3.855847 37 H 4.556240 4.632470 4.321510 5.524831 5.586091 38 H 3.997427 2.871703 4.913505 5.045315 4.186122 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410001 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414577 4.632637 7.091806 4.060836 5.146069 43 H 7.573213 8.317966 2.212405 8.918443 9.575399 44 H 5.569873 4.710405 8.037830 6.064821 5.264543 45 H 9.262240 9.535613 2.740302 10.628131 10.875717 46 H 7.297644 6.559068 2.673466 8.561866 7.928773 47 H 11.253149 11.158437 4.654718 12.618740 12.536242 48 H 9.718710 8.766124 4.630886 10.953019 10.100202 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793282 8.844619 0.000000 24 C 7.844321 2.537825 9.783701 0.000000 25 C 2.091393 7.716370 5.337621 8.016581 0.000000 26 C 8.970018 3.031377 11.090909 1.400558 9.219880 27 C 7.913530 3.763516 9.722096 1.400302 7.724021 28 C 10.000733 4.411472 12.189551 2.421720 10.039193 29 C 9.061538 4.946478 10.952500 2.422072 8.679561 30 C 10.042886 5.207788 12.128161 2.794147 9.795123 31 C 11.275022 6.618962 13.399879 4.229303 10.875892 32 H 4.832800 4.220995 4.847038 5.694016 5.970500 33 H 3.238773 3.841943 6.110397 4.619040 3.884616 34 H 2.644441 4.520558 5.145928 5.959142 4.136297 35 H 6.343657 4.880924 5.734590 4.919092 6.513711 36 H 6.019742 5.791727 4.337014 6.413594 6.495827 37 H 6.910566 4.656843 5.955436 5.393346 7.551930 38 H 3.704337 5.656411 5.086939 5.589530 3.183995 39 H 4.594704 7.261946 3.369083 7.390198 4.181221 40 H 4.723404 8.516576 2.161419 9.974078 6.027785 41 H 5.582915 9.420941 2.144300 9.812210 5.307570 42 H 1.080323 6.936729 4.875458 8.215153 3.150750 43 H 7.627735 1.079889 9.814905 2.942625 8.520986 44 H 3.135670 8.553254 5.901002 8.606407 1.080418 45 H 9.185462 2.744341 11.344480 2.162237 9.660091 46 H 7.223757 4.025716 8.807951 2.146646 6.915055 47 H 10.900806 5.074521 13.184997 3.404342 11.001701 48 H 9.329017 5.884778 11.093811 3.405026 8.709163 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453946 2.454079 1.435156 32 H 6.803716 6.149689 8.073707 7.528159 8.391180 33 H 5.758964 4.830526 6.833911 6.069266 6.967618 34 H 7.025223 6.364682 8.232670 7.674878 8.519512 35 H 6.212859 4.763062 7.164329 5.943655 7.049490 36 H 7.669951 6.423703 8.739160 7.662442 8.737021 37 H 6.492272 5.654840 7.606778 6.901455 7.786366 38 H 6.948997 5.179122 7.790945 6.255676 7.490808 39 H 8.783242 6.971796 9.664346 8.044719 9.337189 40 H 11.151326 10.208025 12.382156 11.535923 12.559339 41 H 11.193961 9.449621 12.122896 10.524913 11.819773 42 H 9.272511 8.450321 10.385377 9.655909 10.560192 43 H 2.929251 4.299335 4.257651 5.299997 5.282691 44 H 9.813487 8.163291 10.525532 8.999757 10.154593 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282091 3.310854 0.000000 34 H 9.883870 2.593219 1.778188 0.000000 35 H 8.298826 3.058448 4.284855 4.731616 0.000000 36 H 10.024750 2.492394 4.744210 4.530218 1.775857 37 H 9.105241 2.474204 4.898340 4.856638 1.774408 38 H 8.657930 4.034870 2.573318 3.479220 3.482200 39 H 10.487609 4.308085 4.508495 4.616908 3.521170 40 H 13.918810 4.511528 6.141416 4.677854 6.460455 41 H 12.965130 5.798289 6.571209 6.156877 5.546331 42 H 11.840545 4.756660 3.631755 2.540477 6.742614 43 H 6.622567 5.156266 4.672183 5.294764 5.939031 44 H 11.140218 6.907518 4.774927 5.187968 7.120480 45 H 4.583584 6.827936 6.013163 7.077848 6.645029 46 H 4.597191 5.590500 4.285762 5.829806 3.961717 47 H 2.675921 8.947398 7.748275 9.090554 8.164334 48 H 2.675821 8.060434 6.520193 8.177987 6.189022 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816084 0.000000 39 H 3.154574 4.693025 2.392688 0.000000 40 H 4.968630 6.177919 6.022883 4.948371 0.000000 41 H 4.521362 6.287894 4.732909 2.493788 4.298143 42 H 6.245752 7.043002 4.521808 5.253118 4.320224 43 H 6.830261 5.623420 6.644889 8.319738 9.356408 44 H 7.183602 8.308032 3.707794 4.555655 6.826804 45 H 7.949678 6.654842 7.500687 9.294891 11.201953 46 H 5.632542 5.100728 4.220714 5.945033 9.441383 47 H 9.706960 8.492614 8.837132 10.725142 13.291805 48 H 7.933024 7.349273 6.311264 8.010027 11.864776 41 42 43 44 45 41 H 0.000000 42 H 6.040860 0.000000 43 H 10.464137 7.607833 0.000000 44 H 5.538037 4.166698 9.360855 0.000000 45 H 11.637436 9.366080 2.295003 10.335440 0.000000 46 H 8.426570 7.829804 4.766130 7.324207 4.295011 47 H 13.175874 11.238842 4.714295 11.498319 2.454709 48 H 10.460503 10.016927 6.315932 8.906166 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8549785902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128641340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000648 -0.000003540 -0.000002363 2 9 0.000000385 -0.000002285 -0.000000396 3 9 -0.000000267 0.000002039 0.000000563 4 8 -0.000000130 0.000001584 0.000000706 5 7 0.000000467 -0.000000862 0.000003380 6 7 -0.000000231 -0.000000354 -0.000001787 7 7 0.000000028 0.000000596 0.000004404 8 7 -0.000000041 -0.000000673 0.000005932 9 7 -0.000000337 0.000001978 -0.000000643 10 6 -0.000000096 0.000000204 0.000000118 11 6 0.000000064 -0.000000460 -0.000001698 12 6 0.000000197 -0.000001212 0.000001687 13 6 -0.000000156 0.000000714 -0.000000119 14 6 -0.000000255 0.000001177 -0.000003174 15 6 0.000000359 -0.000001213 -0.000001945 16 6 -0.000000084 -0.000000634 -0.000000027 17 6 -0.000000305 0.000002370 0.000000858 18 6 -0.000000194 -0.000001693 -0.000002080 19 6 0.000000312 -0.000000173 0.000000390 20 6 -0.000000466 0.000002938 0.000000752 21 6 0.000000453 -0.000001823 0.000004172 22 6 0.000000524 -0.000003344 -0.000001817 23 6 -0.000000497 0.000001674 0.000000049 24 6 0.000000287 -0.000000727 -0.000001525 25 6 0.000000031 0.000000561 0.000005564 26 6 0.000000576 -0.000001843 -0.000001888 27 6 -0.000000191 0.000001001 -0.000001185 28 6 0.000000195 -0.000001083 -0.000001709 29 6 -0.000000250 0.000001624 -0.000000660 30 6 -0.000000253 0.000000617 -0.000001122 31 6 -0.000000306 0.000001313 -0.000000753 32 1 0.000000246 -0.000001340 -0.000002281 33 1 0.000000257 -0.000001561 0.000001654 34 1 0.000000548 -0.000002598 0.000001072 35 1 -0.000000449 0.000002198 -0.000002773 36 1 -0.000000338 0.000001806 -0.000003065 37 1 -0.000000260 0.000000732 -0.000004487 38 1 -0.000000348 0.000001809 0.000001925 39 1 -0.000000646 0.000003417 0.000000868 40 1 0.000000120 -0.000001195 -0.000000181 41 1 -0.000000774 0.000004289 0.000000959 42 1 0.000000664 -0.000002857 0.000003781 43 1 0.000000757 -0.000004466 -0.000002346 44 1 -0.000000124 0.000001683 0.000006673 45 1 0.000000470 -0.000003054 -0.000002744 46 1 -0.000000315 0.000001600 -0.000000473 47 1 0.000000259 -0.000001823 -0.000002219 48 1 -0.000000532 0.000002888 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006673 RMS 0.000001847 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 0.000000095 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 92 130 DE= 4.09D-12 DEPred=-2.07D-11 R=-1.98D-01 Trust test=-1.98D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00313 0.00465 0.00532 0.00642 0.00706 Eigenvalues --- 0.00909 0.00920 0.01320 0.01532 0.01700 Eigenvalues --- 0.01744 0.01883 0.01958 0.02091 0.02105 Eigenvalues --- 0.02150 0.02167 0.02184 0.02200 0.02204 Eigenvalues --- 0.02211 0.02224 0.02229 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02325 0.02449 0.02499 Eigenvalues --- 0.02532 0.02707 0.02994 0.03811 0.03969 Eigenvalues --- 0.05026 0.05312 0.05385 0.05522 0.05612 Eigenvalues --- 0.05694 0.06115 0.06447 0.06558 0.07240 Eigenvalues --- 0.07811 0.08176 0.08604 0.09341 0.12328 Eigenvalues --- 0.14654 0.15398 0.15552 0.15926 0.15973 Eigenvalues --- 0.15999 0.16002 0.16002 0.16007 0.16022 Eigenvalues --- 0.16049 0.16109 0.16172 0.16499 0.17162 Eigenvalues --- 0.17838 0.19904 0.21985 0.22026 0.22261 Eigenvalues --- 0.22833 0.23133 0.23311 0.24053 0.24197 Eigenvalues --- 0.24385 0.24784 0.24909 0.25039 0.25432 Eigenvalues --- 0.25619 0.25844 0.26211 0.26781 0.27895 Eigenvalues --- 0.28967 0.29218 0.29972 0.31127 0.32262 Eigenvalues --- 0.32670 0.32942 0.33931 0.34514 0.34540 Eigenvalues --- 0.34627 0.34667 0.34812 0.35119 0.35172 Eigenvalues --- 0.35490 0.35497 0.35519 0.35635 0.35673 Eigenvalues --- 0.35766 0.35810 0.36015 0.36076 0.36305 Eigenvalues --- 0.36556 0.40576 0.41818 0.42175 0.42678 Eigenvalues --- 0.43139 0.43545 0.44362 0.45967 0.46444 Eigenvalues --- 0.46608 0.46892 0.47578 0.47771 0.48073 Eigenvalues --- 0.48179 0.49052 0.49595 0.50482 0.52210 Eigenvalues --- 0.52416 0.53504 0.55389 0.56454 0.61654 Eigenvalues --- 0.64354 0.65759 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.43094448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13080931D-03 Quartic linear search produced a step of -0.50338. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.559144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700257 2.596328 2 9 0 -3.549666 -1.002019 1.765906 3 9 0 -6.991684 -0.957353 -1.399752 4 8 0 -0.814810 0.237202 -1.265024 5 7 0 -2.120124 2.019272 0.700947 6 7 0 1.556027 -1.052321 0.249751 7 7 0 -1.849541 2.725943 -0.421246 8 7 0 -3.659740 3.572194 0.623228 9 7 0 8.633996 0.988728 -1.670982 10 6 0 -1.514325 -0.222072 -0.134156 11 6 0 -0.878576 -1.580384 0.289263 12 6 0 -1.368071 0.817728 1.004632 13 6 0 -2.998790 -0.433051 -0.467719 14 6 0 -0.819051 -2.561660 -0.885902 15 6 0 0.489753 -1.407737 0.898001 16 6 0 -3.943014 -0.807281 0.486947 17 6 0 -3.470912 -0.246513 -1.766915 18 6 0 2.659374 -0.983850 1.074635 19 6 0 -5.286036 -0.989793 0.207503 20 6 0 -4.810004 -0.418948 -2.100428 21 6 0 -3.204877 2.529808 1.300475 22 6 0 2.418027 -1.299638 2.383135 23 6 0 -5.695229 -0.787691 -1.101160 24 6 0 3.954500 -0.573915 0.498158 25 6 0 -2.799926 3.644700 -0.422010 26 6 0 5.152632 -0.726650 1.207182 27 6 0 3.991165 -0.017178 -0.786188 28 6 0 6.358190 -0.324367 0.655407 29 6 0 5.191299 0.386606 -1.349586 30 6 0 6.380421 0.235349 -0.627565 31 6 0 7.626711 0.651706 -1.204696 32 1 0 -1.529838 -1.997157 1.062289 33 1 0 -0.314049 1.082036 1.108815 34 1 0 -1.736547 0.429502 1.953001 35 1 0 -0.160762 -2.178900 -1.666576 36 1 0 -1.815326 -2.714726 -1.307442 37 1 0 -0.436285 -3.526735 -0.545883 38 1 0 -1.013353 1.183868 -1.365569 39 1 0 -2.758259 0.035236 -2.532144 40 1 0 -5.982871 -1.277194 0.984357 41 1 0 -5.163841 -0.271703 -3.113473 42 1 0 -3.614402 2.120734 2.212641 43 1 0 3.102975 -1.306403 3.217977 44 1 0 -2.867351 4.390620 -1.200701 45 1 0 5.153015 -1.174007 2.194838 46 1 0 3.064992 0.097204 -1.336635 47 1 0 7.281085 -0.447430 1.210463 48 1 0 5.211056 0.819314 -2.343352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755891 4.676631 0.000000 4 O 4.599489 4.266339 6.292765 0.000000 5 N 5.073802 3.507981 6.083201 2.957138 0.000000 6 N 2.560102 5.326290 8.705932 3.094880 4.811689 7 N 5.960345 4.644541 6.400452 2.824262 1.353483 8 N 7.159481 4.716063 5.975876 4.772976 2.188155 9 N 9.347891 12.814714 15.748736 9.487335 11.060704 10 C 3.850935 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106397 6.372679 2.392382 3.829941 12 C 3.663051 2.941152 6.368438 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855122 14 C 3.920823 4.113494 6.398379 2.824426 5.019544 15 C 1.744963 4.151479 7.839287 3.014363 4.312155 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251616 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247429 9.963244 4.362904 5.657030 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585638 21 C 5.943216 3.579009 5.813039 4.189302 1.340436 22 C 1.715500 6.006906 10.147417 5.110986 5.868538 23 C 7.498079 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622530 11.116116 5.149081 6.608086 25 C 7.097742 5.190480 6.301246 4.032667 2.089301 26 C 4.705409 8.724563 12.423113 6.530787 7.790336 27 C 4.969012 8.021673 11.040080 4.836464 6.611094 28 C 6.079410 9.992900 13.521964 7.446835 8.796393 29 C 6.287241 9.382913 12.256991 6.008562 7.767059 30 C 6.759311 10.289141 13.447380 7.223414 8.786729 31 C 8.190315 11.682068 14.707978 8.451907 10.025095 32 H 2.775152 2.359043 6.080675 3.304545 4.075624 33 H 3.333957 3.904392 7.419086 2.568973 2.075253 34 H 3.346742 2.317684 6.385984 3.352949 2.059645 35 H 4.388162 4.965043 6.944413 2.535068 5.202780 36 H 4.787445 3.922596 5.467318 3.117163 5.151433 37 H 3.827445 4.627277 7.092537 3.850671 5.928583 38 H 5.212726 4.584443 6.350310 0.972474 2.488640 39 H 6.458865 4.491710 4.493265 2.328814 3.846621 40 H 6.949306 2.570413 2.608444 5.836263 5.086042 41 H 8.353301 5.191075 2.597685 4.752875 5.390972 42 H 5.823611 3.155210 5.824950 4.845571 2.127998 43 H 2.452357 6.816069 11.106188 6.150533 6.684035 44 H 8.043650 6.192485 6.756520 4.633351 3.130160 45 H 4.439002 8.714942 12.667349 7.041100 8.082530 46 H 4.898498 7.388353 10.112013 3.882987 5.893345 47 H 6.779918 10.859156 14.518444 8.493543 9.732778 48 H 7.108318 9.846498 12.367449 6.149204 8.028317 6 7 8 9 10 6 N 0.000000 7 N 5.130634 0.000000 8 N 6.980677 2.254748 0.000000 9 N 7.612669 10.699733 12.770029 0.000000 10 C 3.203711 2.980869 4.424126 10.335197 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552081 2.430273 3.603374 10.355167 1.549004 13 C 4.652378 3.361871 4.203452 11.780960 1.536038 14 C 3.034602 5.407084 6.926121 10.128262 2.553861 15 C 1.297494 4.929504 6.487951 8.869690 2.547053 16 C 5.509606 4.206080 4.390741 12.886562 2.574251 17 C 5.475983 3.643510 4.508987 12.168148 2.548477 18 C 1.379310 6.027482 7.803366 6.864807 4.411491 19 C 6.842479 5.100148 4.861006 14.184869 3.864185 20 C 6.815486 4.634040 4.966953 13.524315 3.842718 21 C 6.049948 2.199939 1.323682 12.302984 3.533974 22 C 2.314203 6.502460 7.985692 7.765999 4.791794 23 C 7.380766 5.253306 5.111293 14.450157 4.328392 24 C 2.458302 6.739529 8.670785 5.389314 5.516490 25 C 6.441086 1.321873 1.355381 11.804605 4.085040 26 C 3.736081 7.975123 9.822370 4.831795 6.819245 27 C 2.841581 6.463106 8.567753 4.832244 5.547752 28 C 4.873935 8.822155 10.749100 3.509358 7.912672 29 C 4.224168 7.477148 9.611497 3.509702 6.842014 30 C 5.069769 8.601040 10.653819 2.595168 7.923365 31 C 6.470883 9.732194 11.800616 1.160012 9.244896 32 H 3.327987 4.960923 5.978873 10.940284 2.140712 33 H 2.964904 2.720524 4.198849 9.370351 2.164795 34 H 3.992231 3.305066 3.917076 10.999734 2.197761 35 H 2.808710 5.334820 7.110635 9.347815 2.830127 36 H 4.068718 5.512475 6.830425 11.092162 2.771376 37 H 3.274915 6.411614 7.883671 10.194373 3.500355 38 H 3.769816 1.992222 4.082006 9.654154 1.934947 39 H 5.247360 3.538582 4.824843 11.464476 2.713656 40 H 7.577942 5.923280 5.389240 15.027908 4.725701 41 H 7.554950 5.217140 5.567835 13.930175 4.711450 42 H 6.376092 3.227751 2.152911 12.899117 3.925113 43 H 3.356780 7.350590 8.733141 7.730572 5.807928 44 H 7.162101 2.101104 2.150446 12.003125 4.923933 45 H 4.091026 8.431446 10.132178 5.633757 7.126276 46 H 2.472853 5.648082 7.819120 5.649815 4.745318 47 H 5.836536 9.803117 11.670642 3.492226 8.900451 48 H 4.856587 7.561862 9.750383 3.492463 7.155123 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836888 4.492097 17 C 3.567532 3.638135 1.394850 3.628837 4.912951 18 C 3.672840 4.412584 5.890421 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860068 5.831912 20 C 4.745069 4.797673 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456518 6.032865 5.414474 22 C 3.915445 4.551708 6.182253 4.770532 2.436298 23 C 5.075606 5.073069 2.792453 5.193305 6.529556 24 C 4.941178 5.524757 7.021468 5.352900 3.586029 25 C 5.612396 3.475239 4.082853 6.531307 6.171834 26 C 6.160106 6.704155 8.326895 6.588570 4.722490 27 C 5.226336 5.711875 7.009554 5.442656 4.126746 28 C 7.354076 7.818021 9.424771 7.674236 5.972529 29 C 6.587736 6.982374 8.278110 6.710558 5.511429 30 C 7.538601 7.939922 9.404357 7.728026 6.302940 31 C 8.919308 9.263628 10.706125 9.042027 7.720027 32 H 1.093349 2.820119 2.635370 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073253 35 H 2.167668 4.191984 3.541137 1.090550 2.755887 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726261 38 H 3.224550 2.424404 2.713397 3.781113 3.754929 39 H 3.755499 3.879910 2.130493 3.635177 4.939397 40 H 5.160320 5.068085 3.424301 5.640280 6.474516 41 H 5.626255 5.705569 3.422498 5.392882 7.024644 42 H 4.988226 2.864107 3.753015 6.272142 5.569782 43 H 4.950271 5.422276 7.181827 5.813758 3.495924 44 H 6.467465 4.458351 4.880813 7.254573 7.021085 45 H 6.338489 6.921572 8.607564 6.861640 4.845867 46 H 4.583620 5.064853 6.148629 4.728478 3.726969 47 H 8.289287 8.743620 10.415966 8.630001 6.866005 48 H 7.054986 7.381999 8.513989 7.065220 6.144658 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796947 0.000000 19 C 1.383874 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513237 4.145795 6.840047 4.232422 4.778884 22 C 6.655884 7.280906 1.367532 8.011364 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770102 1.475710 9.254454 9.142931 25 C 4.685401 4.171394 7.312139 5.296749 4.834329 26 C 9.124473 9.134620 2.509990 10.489727 10.501860 27 C 8.074425 7.529742 2.484106 9.380823 8.907818 28 C 10.313893 10.123485 3.780464 11.671821 11.503570 29 C 9.393290 8.695338 3.763727 10.681458 10.061747 30 C 10.435638 9.928700 4.269675 11.760294 11.305885 31 C 11.783414 11.148100 5.704808 13.093046 12.514812 32 H 2.751408 3.851872 4.310040 3.981766 4.822138 33 H 4.138312 4.472209 3.620815 5.461272 5.724143 34 H 2.923601 4.159663 4.700342 4.202384 5.157160 35 H 4.563380 3.834225 4.110419 5.585211 4.990101 36 H 3.374201 3.007350 5.356600 4.161283 3.855842 37 H 4.556239 4.632465 4.321510 5.524830 5.586087 38 H 3.997425 2.871701 4.913504 5.045312 4.186119 39 H 3.350879 1.082974 6.587727 3.866006 2.145301 40 H 2.151569 3.865455 8.647694 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414568 4.632636 7.091810 4.060826 5.146068 43 H 7.573217 8.317963 2.212406 8.918447 9.575398 44 H 5.569863 4.710402 8.037834 6.064809 5.264537 45 H 9.262242 9.535610 2.740303 10.628133 10.875715 46 H 7.297650 6.559064 2.673467 8.561868 7.928767 47 H 11.253150 11.158432 4.654719 12.618741 12.536237 48 H 9.718714 8.766119 4.630887 10.953021 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793276 8.844621 0.000000 24 C 7.844328 2.537825 9.783700 0.000000 25 C 2.091393 7.716368 5.337613 8.016588 0.000000 26 C 8.970015 3.031376 11.090908 1.400558 9.219877 27 C 7.913553 3.763519 9.722094 1.400302 7.724047 28 C 10.000734 4.411472 12.189549 2.421720 10.039194 29 C 9.061563 4.946480 10.952497 2.422072 8.679589 30 C 10.042900 5.207789 12.128158 2.794147 9.795137 31 C 11.275037 6.618962 13.399876 4.229302 10.875908 32 H 4.832794 4.220996 4.847040 5.694017 5.970496 33 H 3.238775 3.841940 6.110398 4.619046 3.884617 34 H 2.644441 4.520556 5.145932 5.959147 4.136296 35 H 6.343655 4.880923 5.734587 4.919088 6.513712 36 H 6.019735 5.791727 4.337010 6.413591 6.495823 37 H 6.910561 4.656845 5.955433 5.393344 7.551928 38 H 3.704338 5.656408 5.086936 5.589530 3.183997 39 H 4.594707 7.261941 3.369083 7.390191 4.181224 40 H 4.723393 8.516582 2.161418 9.974083 6.027772 41 H 5.582915 9.420938 2.144300 9.812204 5.307568 42 H 1.080323 6.936729 4.875454 8.215160 3.150750 43 H 7.627734 1.079889 9.814907 2.942626 8.520984 44 H 3.135670 8.553252 5.900992 8.606415 1.080418 45 H 9.185450 2.744339 11.344480 2.162238 9.660078 46 H 7.223792 4.025719 8.807948 2.146646 6.915094 47 H 10.900801 5.074520 13.184996 3.404343 11.001695 48 H 9.329052 5.884781 11.093807 3.405026 8.709202 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073709 7.528158 8.391180 33 H 5.758960 4.830546 6.833910 6.069285 6.967627 34 H 7.025220 6.364697 8.232669 7.674893 8.519518 35 H 6.212863 4.763047 7.164331 5.943641 7.049483 36 H 7.669955 6.423691 8.739163 7.662430 8.737016 37 H 6.492280 5.654825 7.606784 6.901441 7.786362 38 H 6.948992 5.179131 7.790941 6.255685 7.490810 39 H 8.783235 6.971788 9.664339 8.044711 9.337181 40 H 11.151330 10.208029 12.382160 11.535927 12.559342 41 H 11.193956 9.449612 12.122889 10.524904 11.819764 42 H 9.272508 8.450342 10.385378 9.655932 10.560205 43 H 2.929249 4.299340 4.257650 5.300001 5.282693 44 H 9.813484 8.163317 10.525533 8.999785 10.154607 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282101 3.310852 0.000000 34 H 9.883878 2.593216 1.778188 0.000000 35 H 8.298819 3.058448 4.284857 4.731617 0.000000 36 H 10.024744 2.492395 4.744210 4.530216 1.775857 37 H 9.105236 2.474203 4.898341 4.856636 1.774408 38 H 8.657932 4.034870 2.573319 3.479222 3.482202 39 H 10.487600 4.308084 4.508496 4.616911 3.521165 40 H 13.918812 4.511532 6.141417 4.677857 6.460454 41 H 12.965120 5.798289 6.571211 6.156882 5.546324 42 H 11.840560 4.756652 3.631756 2.540475 6.742611 43 H 6.622569 5.156267 4.672180 5.294762 5.939030 44 H 11.140235 6.907515 4.774928 5.187968 7.120482 45 H 4.583584 6.827940 6.013149 7.077838 6.645039 46 H 4.597191 5.590496 4.285795 5.829829 3.961691 47 H 2.675920 8.947401 7.748268 9.090548 8.164339 48 H 2.675821 8.060432 6.520220 8.178007 6.189002 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816085 0.000000 39 H 3.154569 4.693020 2.392687 0.000000 40 H 4.968628 6.177919 6.022880 4.948371 0.000000 41 H 4.521356 6.287888 4.732907 2.493788 4.298143 42 H 6.245744 7.042995 4.521809 5.253120 4.320213 43 H 6.830261 5.623422 6.644885 8.319733 9.356415 44 H 7.183598 8.308031 3.707795 4.555657 6.826789 45 H 7.949689 6.654859 7.500678 9.294885 11.201958 46 H 5.632522 5.100702 4.220732 5.945026 9.441387 47 H 9.706965 8.492625 8.837125 10.725135 13.291808 48 H 7.933007 7.349252 6.311278 8.010019 11.864780 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464135 7.607833 0.000000 44 H 5.538034 4.166698 9.360854 0.000000 45 H 11.637432 9.366068 2.294995 10.335426 0.000000 46 H 8.426561 7.829836 4.766135 7.324247 4.295011 47 H 13.175868 11.238837 4.714293 11.498313 2.454709 48 H 10.460492 10.016959 6.315937 8.906208 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550874075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129729290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1608 722. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 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 0.000000563 -0.000003550 -0.000002330 2 9 0.000000395 -0.000002284 -0.000000411 3 9 -0.000000311 0.000002055 0.000000517 4 8 -0.000000222 0.000001659 0.000000624 5 7 0.000000403 -0.000001022 0.000003357 6 7 0.000000304 -0.000000283 -0.000001716 7 7 0.000000018 0.000000654 0.000004058 8 7 0.000000372 -0.000000787 0.000005736 9 7 -0.000000195 0.000002033 -0.000000683 10 6 0.000000005 0.000000225 0.000000162 11 6 0.000000020 -0.000000432 -0.000001825 12 6 0.000000270 -0.000001403 0.000001559 13 6 -0.000000071 0.000000695 0.000000308 14 6 -0.000000283 0.000001156 -0.000003143 15 6 -0.000000029 -0.000001316 -0.000001747 16 6 -0.000000031 -0.000000611 0.000000109 17 6 -0.000000476 0.000002431 0.000000504 18 6 0.000000325 -0.000001584 -0.000001783 19 6 0.000000075 -0.000000134 0.000000032 20 6 -0.000000562 0.000002913 0.000000725 21 6 0.000000189 -0.000001481 0.000004248 22 6 0.000000566 -0.000003286 -0.000002359 23 6 -0.000000273 0.000001616 0.000000413 24 6 0.000000054 -0.000000831 -0.000001575 25 6 -0.000000140 0.000000570 0.000005844 26 6 0.000000170 -0.000001879 -0.000002137 27 6 -0.000000165 0.000000933 -0.000000764 28 6 0.000000232 -0.000001150 -0.000001968 29 6 -0.000000250 0.000001742 -0.000000510 30 6 0.000000052 0.000000705 -0.000001192 31 6 -0.000000712 0.000001190 -0.000000614 32 1 0.000000213 -0.000001409 -0.000002191 33 1 0.000000327 -0.000001505 0.000001641 34 1 0.000000484 -0.000002627 0.000001136 35 1 -0.000000434 0.000002215 -0.000002776 36 1 -0.000000381 0.000001785 -0.000003088 37 1 -0.000000235 0.000000714 -0.000004499 38 1 -0.000000321 0.000001843 0.000001966 39 1 -0.000000567 0.000003441 0.000000810 40 1 0.000000209 -0.000001171 -0.000000177 41 1 -0.000000734 0.000004289 0.000000989 42 1 0.000000617 -0.000002915 0.000003865 43 1 0.000000724 -0.000004452 -0.000002400 44 1 -0.000000130 0.000001629 0.000006703 45 1 0.000000516 -0.000003240 -0.000002737 46 1 -0.000000313 0.000001775 -0.000000447 47 1 0.000000286 -0.000001979 -0.000002259 48 1 -0.000000554 0.000003065 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000152 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 92 131 DE= -5.00D-11 DEPred=-2.56D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00079 0.00327 0.00468 0.00663 0.00715 Eigenvalues --- 0.00883 0.00915 0.01430 0.01533 0.01715 Eigenvalues --- 0.01874 0.01903 0.01964 0.02094 0.02109 Eigenvalues --- 0.02149 0.02166 0.02192 0.02199 0.02204 Eigenvalues --- 0.02211 0.02225 0.02229 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02330 0.02491 0.02506 Eigenvalues --- 0.02601 0.02754 0.03074 0.03692 0.03983 Eigenvalues --- 0.05036 0.05311 0.05378 0.05596 0.05646 Eigenvalues --- 0.05709 0.06091 0.06472 0.06570 0.07238 Eigenvalues --- 0.07910 0.08163 0.08799 0.09350 0.12329 Eigenvalues --- 0.14672 0.15430 0.15830 0.15954 0.15978 Eigenvalues --- 0.15999 0.16001 0.16005 0.16007 0.16026 Eigenvalues --- 0.16048 0.16141 0.16234 0.16766 0.17169 Eigenvalues --- 0.17956 0.19926 0.21770 0.21989 0.22321 Eigenvalues --- 0.22841 0.23084 0.23415 0.24083 0.24174 Eigenvalues --- 0.24577 0.24846 0.25001 0.25061 0.25454 Eigenvalues --- 0.25580 0.25906 0.26245 0.26906 0.28138 Eigenvalues --- 0.29036 0.29218 0.29955 0.31402 0.32346 Eigenvalues --- 0.32664 0.33092 0.34294 0.34517 0.34540 Eigenvalues --- 0.34665 0.34693 0.34796 0.35166 0.35190 Eigenvalues --- 0.35489 0.35497 0.35525 0.35637 0.35699 Eigenvalues --- 0.35794 0.35927 0.36016 0.36093 0.36303 Eigenvalues --- 0.36791 0.41016 0.41909 0.42182 0.42712 Eigenvalues --- 0.43149 0.43557 0.44966 0.45996 0.46490 Eigenvalues --- 0.46883 0.47468 0.47616 0.47845 0.48126 Eigenvalues --- 0.49017 0.49157 0.50450 0.51242 0.52337 Eigenvalues --- 0.53504 0.53729 0.56096 0.57109 0.62454 Eigenvalues --- 0.65194 0.68420 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.45850357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38138 0.61862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 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2.10756 A73 2.07781 0.00000 0.00000 -0.00000 0.00000 2.07781 A74 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 -0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 -0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 0.00000 2.09986 A80 2.09514 0.00000 -0.00000 0.00000 -0.00000 2.09514 A81 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 -0.00000 0.00000 -0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 0.00000 -2.84358 D6 -0.75781 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0.00287 0.00000 -0.00000 0.00000 -0.00000 0.00287 D80 -3.13721 0.00000 -0.00000 0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D82 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 -0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00000 0.00000 -3.12337 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92625 0.00000 0.00001 0.00000 0.00001 -2.92624 D90 0.21696 0.00000 0.00001 0.00000 0.00001 0.21697 D91 0.22996 0.00000 0.00001 0.00000 0.00001 0.22998 D92 -2.91001 0.00000 0.00001 0.00000 0.00001 -2.91000 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.283797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700261 2.596328 2 9 0 -3.549665 -1.002014 1.765909 3 9 0 -6.991686 -0.957355 -1.399747 4 8 0 -0.814811 0.237197 -1.265027 5 7 0 -2.120122 2.019273 0.700941 6 7 0 1.556026 -1.052320 0.249752 7 7 0 -1.849538 2.725940 -0.421255 8 7 0 -3.659735 3.572198 0.623219 9 7 0 8.633994 0.988737 -1.670978 10 6 0 -1.514325 -0.222074 -0.134157 11 6 0 -0.878577 -1.580385 0.289264 12 6 0 -1.368069 0.817729 1.004628 13 6 0 -2.998791 -0.433053 -0.467718 14 6 0 -0.819052 -2.561664 -0.885899 15 6 0 0.489753 -1.407738 0.898002 16 6 0 -3.943014 -0.807279 0.486950 17 6 0 -3.470914 -0.246518 -1.766915 18 6 0 2.659374 -0.983852 1.074635 19 6 0 -5.286036 -0.989791 0.207507 20 6 0 -4.810006 -0.418953 -2.100426 21 6 0 -3.204873 2.529812 1.300469 22 6 0 2.418028 -1.299642 2.383134 23 6 0 -5.695230 -0.787693 -1.101155 24 6 0 3.954499 -0.573915 0.498159 25 6 0 -2.799921 3.644700 -0.422019 26 6 0 5.152633 -0.726666 1.207176 27 6 0 3.991162 -0.017159 -0.786179 28 6 0 6.358191 -0.324380 0.655402 29 6 0 5.191296 0.386628 -1.349576 30 6 0 6.380420 0.235354 -0.627562 31 6 0 7.626710 0.651713 -1.204692 32 1 0 -1.529839 -1.997157 1.062292 33 1 0 -0.314047 1.082037 1.108810 34 1 0 -1.736546 0.429505 1.952998 35 1 0 -0.160764 -2.178905 -1.666573 36 1 0 -1.815328 -2.714729 -1.307438 37 1 0 -0.436287 -3.526738 -0.545878 38 1 0 -1.013352 1.183864 -1.365573 39 1 0 -2.758261 0.035229 -2.532145 40 1 0 -5.982870 -1.277189 0.984363 41 1 0 -5.163844 -0.271711 -3.113471 42 1 0 -3.614398 2.120741 2.212635 43 1 0 3.102977 -1.306409 3.217976 44 1 0 -2.867345 4.390618 -1.200712 45 1 0 5.153017 -1.174039 2.194825 46 1 0 3.064987 0.097235 -1.336621 47 1 0 7.281088 -0.447456 1.210452 48 1 0 5.211051 0.819350 -2.343336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755891 4.676631 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073807 3.507980 6.083201 2.957137 0.000000 6 N 2.560102 5.326289 8.705932 3.094880 4.811686 7 N 5.960350 4.644541 6.400452 2.824261 1.353483 8 N 7.159486 4.716065 5.975880 4.772975 2.188155 9 N 9.347890 12.814711 15.748737 9.487335 11.060697 10 C 3.850938 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106397 6.372678 2.392382 3.829941 12 C 3.663055 2.941152 6.368438 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113495 6.398379 2.824425 5.019544 15 C 1.744963 4.151478 7.839287 3.014364 4.312155 16 C 5.234453 1.352176 3.588391 3.734435 3.370181 17 C 6.251617 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247428 9.963244 4.362905 5.657030 19 C 6.542922 2.333184 2.343834 4.864741 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585637 21 C 5.943221 3.579010 5.813041 4.189302 1.340436 22 C 1.715500 6.006905 10.147417 5.110989 5.868541 23 C 7.498079 3.587400 1.341171 4.989563 4.889581 24 C 3.981525 7.622528 11.116116 5.149082 6.608083 25 C 7.097747 5.190481 6.301250 4.032666 2.089301 26 C 4.705409 8.724563 12.423113 6.530789 7.790341 27 C 4.969011 8.021668 11.040080 4.836462 6.611079 28 C 6.079410 9.992899 13.521964 7.446837 8.796396 29 C 6.287240 9.382909 12.256992 6.008560 7.767045 30 C 6.759310 10.289139 13.447380 7.223414 8.786723 31 C 8.190314 11.682065 14.707979 8.451907 10.025088 32 H 2.775151 2.359043 6.080674 3.304545 4.075624 33 H 3.333963 3.904391 7.419086 2.568973 2.075253 34 H 3.346747 2.317683 6.385983 3.352949 2.059645 35 H 4.388161 4.965044 6.944414 2.535068 5.202778 36 H 4.787444 3.922598 5.467318 3.117163 5.151433 37 H 3.827441 4.627279 7.092537 3.850670 5.928582 38 H 5.212729 4.584444 6.350312 0.972474 2.488639 39 H 6.458866 4.491710 4.493265 2.328814 3.846621 40 H 6.949305 2.570413 2.608444 5.836263 5.086041 41 H 8.353301 5.191075 2.597684 4.752874 5.390972 42 H 5.823617 3.155211 5.824951 4.845572 2.127998 43 H 2.452357 6.816069 11.106188 6.150537 6.684040 44 H 8.043655 6.192486 6.756524 4.633350 3.130160 45 H 4.439002 8.714944 12.667349 7.041104 8.082542 46 H 4.898497 7.388346 10.112013 3.882982 5.893322 47 H 6.779918 10.859157 14.518444 8.493546 9.732785 48 H 7.108317 9.846492 12.367450 6.149200 8.028296 6 7 8 9 10 6 N 0.000000 7 N 5.130630 0.000000 8 N 6.980674 2.254748 0.000000 9 N 7.612670 10.699725 12.770018 0.000000 10 C 3.203710 2.980868 4.424126 10.335195 0.000000 11 C 2.491527 4.471245 5.864765 10.046489 1.558355 12 C 3.552078 2.430273 3.603374 10.355162 1.549003 13 C 4.652377 3.361871 4.203453 11.780959 1.536038 14 C 3.034603 5.407083 6.926122 10.128266 2.553860 15 C 1.297494 4.929504 6.487951 8.869690 2.547053 16 C 5.509605 4.206080 4.390744 12.886561 2.574251 17 C 5.475983 3.643510 4.508989 12.168149 2.548477 18 C 1.379310 6.027481 7.803364 6.864807 4.411491 19 C 6.842478 5.100148 4.861009 14.184869 3.864185 20 C 6.815486 4.634041 4.966956 13.524317 3.842718 21 C 6.049946 2.199939 1.323682 12.302974 3.533975 22 C 2.314203 6.502463 7.985695 7.765999 4.791796 23 C 7.380765 5.253306 5.111297 14.450158 4.328392 24 C 2.458302 6.739526 8.670781 5.389314 5.516489 25 C 6.441083 1.321873 1.355381 11.804594 4.085040 26 C 3.736079 7.975128 9.822375 4.831795 6.819246 27 C 2.841583 6.463090 8.567736 4.832245 5.547748 28 C 4.873934 8.822157 10.749102 3.509358 7.912673 29 C 4.224169 7.477132 9.611478 3.509702 6.842011 30 C 5.069769 8.601034 10.653811 2.595168 7.923364 31 C 6.470883 9.732187 11.800606 1.160012 9.244894 32 H 3.327987 4.960923 5.978875 10.940284 2.140713 33 H 2.964901 2.720523 4.198848 9.370345 2.164795 34 H 3.992228 3.305065 3.917076 10.999729 2.197761 35 H 2.808712 5.334818 7.110635 9.347820 2.830127 36 H 4.068719 5.512474 6.830426 11.092166 2.771376 37 H 3.274917 6.411613 7.883672 10.194378 3.500355 38 H 3.769814 1.992220 4.082006 9.654151 1.934947 39 H 5.247360 3.538582 4.824845 11.464478 2.713655 40 H 7.577941 5.923280 5.389243 15.027907 4.725701 41 H 7.554950 5.217141 5.567839 13.930177 4.711450 42 H 6.376090 3.227751 2.152911 12.899108 3.925114 43 H 3.356780 7.350595 8.733146 7.730570 5.807931 44 H 7.162097 2.101104 2.150446 12.003114 4.923934 45 H 4.091023 8.431458 10.132191 5.633758 7.126279 46 H 2.472856 5.648056 7.819093 5.649815 4.745311 47 H 5.836535 9.803124 11.670650 3.492226 8.900453 48 H 4.856589 7.561838 9.750356 3.492463 7.155118 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910985 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836889 4.492097 17 C 3.567532 3.638135 1.394850 3.628837 4.912951 18 C 3.672840 4.412583 5.890421 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860068 5.831912 20 C 4.745068 4.797673 2.438531 4.689775 6.168930 21 C 4.829897 2.528359 3.456519 6.032866 5.414475 22 C 3.915445 4.551711 6.182254 4.770531 2.436298 23 C 5.075606 5.073068 2.792453 5.193305 6.529555 24 C 4.941178 5.524755 7.021467 5.352901 3.586029 25 C 5.612397 3.475239 4.082854 6.531307 6.171834 26 C 6.160104 6.704158 8.326895 6.588566 4.722489 27 C 5.226338 5.711864 7.009552 5.442665 4.126747 28 C 7.354075 7.818022 9.424772 7.674234 5.972528 29 C 6.587738 6.982363 8.278108 6.710566 5.511430 30 C 7.538601 7.939918 9.404356 7.728029 6.302940 31 C 8.919309 9.263623 10.706125 9.042030 7.720027 32 H 1.093349 2.820120 2.635370 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746594 1.088989 2.863064 4.224716 3.073253 35 H 2.167668 4.191983 3.541137 1.090550 2.755888 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092471 2.726261 38 H 3.224550 2.424403 2.713398 3.781113 3.754929 39 H 3.755498 3.879910 2.130493 3.635176 4.939398 40 H 5.160320 5.068084 3.424301 5.640281 6.474515 41 H 5.626255 5.705569 3.422498 5.392882 7.024644 42 H 4.988227 2.864108 3.753016 6.272144 5.569782 43 H 4.950271 5.422280 7.181829 5.813757 3.495924 44 H 6.467465 4.458351 4.880815 7.254573 7.021085 45 H 6.338486 6.921581 8.607565 6.861631 4.845865 46 H 4.583624 5.064834 6.148626 4.728494 3.726971 47 H 8.289285 8.743625 10.415967 8.629996 6.866003 48 H 7.054989 7.381984 8.513986 7.065233 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390730 8.135831 2.424668 0.000000 21 C 3.513238 4.145797 6.840046 4.232424 4.778886 22 C 6.655884 7.280907 1.367531 8.011364 8.551163 23 C 2.364894 2.384049 8.635505 1.385958 1.384967 24 C 7.900968 7.770103 1.475710 9.254454 9.142932 25 C 4.685402 4.171396 7.312138 5.296751 4.834331 26 C 9.124473 9.134621 2.509990 10.489727 10.501861 27 C 8.074422 7.529742 2.484106 9.380822 8.907818 28 C 10.313893 10.123487 3.780464 11.671821 11.503571 29 C 9.393288 8.695339 3.763727 10.681456 10.061748 30 C 10.435636 9.928700 4.269674 11.760294 11.305886 31 C 11.783413 11.148101 5.704808 13.093045 12.514813 32 H 2.751407 3.851872 4.310040 3.981766 4.822137 33 H 4.138312 4.472209 3.620815 5.461272 5.724142 34 H 2.923600 4.159663 4.700341 4.202383 5.157159 35 H 4.563380 3.834225 4.110420 5.585211 4.990101 36 H 3.374203 3.007349 5.356600 4.161284 3.855841 37 H 4.556241 4.632465 4.321510 5.524831 5.586086 38 H 3.997425 2.871703 4.913504 5.045313 4.186121 39 H 3.350879 1.082973 6.587728 3.866006 2.145301 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414569 4.632637 7.091809 4.060828 5.146069 43 H 7.573217 8.317965 2.212405 8.918447 9.575399 44 H 5.569865 4.710404 8.037833 6.064812 5.264541 45 H 9.262243 9.535610 2.740302 10.628133 10.875714 46 H 7.297645 6.559063 2.673467 8.561865 7.928768 47 H 11.253150 11.158433 4.654719 12.618741 12.536238 48 H 9.718711 8.766119 4.630887 10.953019 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793278 8.844621 0.000000 24 C 7.844325 2.537825 9.783700 0.000000 25 C 2.091393 7.716372 5.337616 8.016585 0.000000 26 C 8.970020 3.031377 11.090908 1.400558 9.219882 27 C 7.913538 3.763517 9.722094 1.400302 7.724029 28 C 10.000736 4.411472 12.189549 2.421720 10.039196 29 C 9.061547 4.946479 10.952497 2.422072 8.679570 30 C 10.042892 5.207788 12.128159 2.794147 9.795129 31 C 11.275029 6.618962 13.399876 4.229302 10.875899 32 H 4.832796 4.220995 4.847039 5.694016 5.970497 33 H 3.238774 3.841944 6.110398 4.619043 3.884617 34 H 2.644441 4.520559 5.145931 5.959144 4.136297 35 H 6.343655 4.880922 5.734587 4.919090 6.513711 36 H 6.019737 5.791726 4.337011 6.413593 6.495824 37 H 6.910562 4.656842 5.955433 5.393345 7.551928 38 H 3.704338 5.656410 5.086938 5.589528 3.183997 39 H 4.594707 7.261943 3.369083 7.390192 4.181225 40 H 4.723394 8.516581 2.161419 9.974081 6.027775 41 H 5.582917 9.420939 2.144300 9.812205 5.307571 42 H 1.080323 6.936732 4.875455 8.215157 3.150750 43 H 7.627739 1.079889 9.814907 2.942625 8.520989 44 H 3.135670 8.553256 5.900995 8.606411 1.080418 45 H 9.185462 2.744341 11.344480 2.162237 9.660090 46 H 7.223767 4.025717 8.807948 2.146646 6.915066 47 H 10.900808 5.074521 13.184996 3.404343 11.001702 48 H 9.329028 5.884779 11.093807 3.405026 8.709175 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149689 8.073708 7.528159 8.391180 33 H 5.758965 4.830532 6.833912 6.069272 6.967622 34 H 7.025223 6.364687 8.232671 7.674883 8.519514 35 H 6.212859 4.763058 7.164329 5.943651 7.049487 36 H 7.669952 6.423700 8.739160 7.662439 8.737019 37 H 6.492274 5.654837 7.606780 6.901452 7.786366 38 H 6.948995 5.179122 7.790943 6.255677 7.490807 39 H 8.783236 6.971789 9.664340 8.044713 9.337182 40 H 11.151330 10.208027 12.382159 11.535924 12.559340 41 H 11.193956 9.449614 12.122890 10.524906 11.819766 42 H 9.272513 8.450328 10.385381 9.655918 10.560198 43 H 2.929251 4.299337 4.257650 5.299998 5.282692 44 H 9.813489 8.163299 10.525535 8.999766 10.154599 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282095 3.310853 0.000000 34 H 9.883873 2.593217 1.778188 0.000000 35 H 8.298824 3.058448 4.284856 4.731616 0.000000 36 H 10.024748 2.492395 4.744210 4.530217 1.775857 37 H 9.105240 2.474204 4.898341 4.856636 1.774408 38 H 8.657929 4.034870 2.573318 3.479221 3.482201 39 H 10.487602 4.308084 4.508496 4.616911 3.521164 40 H 13.918811 4.511532 6.141416 4.677856 6.460455 41 H 12.965123 5.798288 6.571211 6.156881 5.546324 42 H 11.840552 4.756655 3.631756 2.540476 6.742611 43 H 6.622567 5.156267 4.672185 5.294766 5.939030 44 H 11.140225 6.907516 4.774927 5.187968 7.120481 45 H 4.583584 6.827937 6.013161 7.077847 6.645030 46 H 4.597191 5.590499 4.285771 5.829812 3.961711 47 H 2.675920 8.947399 7.748275 9.090553 8.164334 48 H 2.675821 8.060434 6.520201 8.177992 6.189017 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816085 0.000000 39 H 3.154568 4.693019 2.392689 0.000000 40 H 4.968630 6.177920 6.022881 4.948371 0.000000 41 H 4.521355 6.287887 4.732909 2.493788 4.298143 42 H 6.245746 7.042997 4.521809 5.253120 4.320214 43 H 6.830260 5.623419 6.644888 8.319735 9.356415 44 H 7.183599 8.308031 3.707795 4.555659 6.826792 45 H 7.949680 6.654846 7.500683 9.294886 11.201958 46 H 5.632537 5.100723 4.220716 5.945026 9.441384 47 H 9.706960 8.492617 8.837129 10.725136 13.291808 48 H 7.933020 7.349269 6.311266 8.010020 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040862 0.000000 43 H 10.464136 7.607838 0.000000 44 H 5.538037 4.166698 9.360858 0.000000 45 H 11.637432 9.366081 2.295000 10.335439 0.000000 46 H 8.426563 7.829813 4.766132 7.324218 4.295011 47 H 13.175869 11.238845 4.714294 11.498321 2.454709 48 H 10.460495 10.016937 6.315933 8.906179 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550925770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129781025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1776. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000003576 -0.000002345 2 9 0.000000378 -0.000002287 -0.000000463 3 9 -0.000000266 0.000002054 0.000000540 4 8 -0.000000168 0.000001621 0.000000633 5 7 0.000000499 -0.000000956 0.000003344 6 7 0.000000260 -0.000000301 -0.000001716 7 7 0.000000042 0.000000655 0.000004188 8 7 0.000000223 -0.000000703 0.000005805 9 7 -0.000000182 0.000002032 -0.000000692 10 6 -0.000000030 0.000000231 0.000000111 11 6 0.000000019 -0.000000434 -0.000001784 12 6 0.000000216 -0.000001320 0.000001626 13 6 -0.000000086 0.000000688 0.000000210 14 6 -0.000000264 0.000001149 -0.000003149 15 6 0.000000022 -0.000001320 -0.000001755 16 6 -0.000000142 -0.000000658 0.000000091 17 6 -0.000000391 0.000002412 0.000000650 18 6 0.000000206 -0.000001636 -0.000001930 19 6 0.000000279 -0.000000147 0.000000214 20 6 -0.000000604 0.000002923 0.000000719 21 6 0.000000234 -0.000001600 0.000004181 22 6 0.000000548 -0.000003227 -0.000002242 23 6 -0.000000387 0.000001631 0.000000252 24 6 0.000000066 -0.000000793 -0.000001579 25 6 -0.000000115 0.000000546 0.000005788 26 6 0.000000274 -0.000001821 -0.000002035 27 6 -0.000000164 0.000000885 -0.000000881 28 6 0.000000248 -0.000001113 -0.000001789 29 6 -0.000000312 0.000001658 -0.000000607 30 6 -0.000000052 0.000000677 -0.000001181 31 6 -0.000000604 0.000001219 -0.000000661 32 1 0.000000223 -0.000001373 -0.000002243 33 1 0.000000303 -0.000001538 0.000001642 34 1 0.000000515 -0.000002612 0.000001120 35 1 -0.000000436 0.000002218 -0.000002781 36 1 -0.000000370 0.000001793 -0.000003075 37 1 -0.000000244 0.000000723 -0.000004486 38 1 -0.000000358 0.000001812 0.000001962 39 1 -0.000000569 0.000003459 0.000000801 40 1 0.000000172 -0.000001185 -0.000000197 41 1 -0.000000746 0.000004298 0.000000976 42 1 0.000000638 -0.000002898 0.000003846 43 1 0.000000719 -0.000004451 -0.000002375 44 1 -0.000000116 0.000001632 0.000006705 45 1 0.000000505 -0.000003124 -0.000002732 46 1 -0.000000289 0.000001680 -0.000000457 47 1 0.000000272 -0.000001883 -0.000002235 48 1 -0.000000536 0.000002960 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000040 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 92 132 DE= 5.64D-11 DEPred=-4.28D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00310 0.00416 0.00467 0.00651 0.00709 Eigenvalues --- 0.00912 0.00917 0.01387 0.01533 0.01714 Eigenvalues --- 0.01828 0.01884 0.01960 0.02092 0.02106 Eigenvalues --- 0.02150 0.02166 0.02187 0.02200 0.02204 Eigenvalues --- 0.02211 0.02224 0.02229 0.02251 0.02271 Eigenvalues --- 0.02277 0.02285 0.02328 0.02487 0.02501 Eigenvalues --- 0.02558 0.02727 0.03025 0.03782 0.03983 Eigenvalues --- 0.05032 0.05314 0.05399 0.05584 0.05626 Eigenvalues --- 0.05695 0.06108 0.06462 0.06559 0.07248 Eigenvalues --- 0.07871 0.08175 0.08681 0.09343 0.12328 Eigenvalues --- 0.14668 0.15420 0.15716 0.15936 0.15975 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16023 Eigenvalues --- 0.16049 0.16129 0.16186 0.16583 0.17166 Eigenvalues --- 0.17891 0.19915 0.21983 0.22090 0.22269 Eigenvalues --- 0.22836 0.23115 0.23366 0.24077 0.24238 Eigenvalues --- 0.24479 0.24809 0.24942 0.25034 0.25444 Eigenvalues --- 0.25605 0.25864 0.26232 0.26847 0.27999 Eigenvalues --- 0.28999 0.29219 0.29967 0.31263 0.32300 Eigenvalues --- 0.32671 0.33012 0.34101 0.34515 0.34540 Eigenvalues --- 0.34642 0.34667 0.34802 0.35127 0.35170 Eigenvalues --- 0.35489 0.35497 0.35522 0.35637 0.35690 Eigenvalues --- 0.35802 0.35820 0.36015 0.36078 0.36302 Eigenvalues --- 0.36635 0.40837 0.41836 0.42184 0.42695 Eigenvalues --- 0.43144 0.43555 0.44729 0.45991 0.46489 Eigenvalues --- 0.46878 0.47189 0.47585 0.47801 0.48127 Eigenvalues --- 0.48526 0.49057 0.49953 0.50512 0.52286 Eigenvalues --- 0.52539 0.53504 0.55548 0.56508 0.61932 Eigenvalues --- 0.64624 0.65964 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.03235040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.10473900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11080 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.763492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700260 2.596328 2 9 0 -3.549665 -1.002015 1.765909 3 9 0 -6.991686 -0.957355 -1.399745 4 8 0 -0.814811 0.237198 -1.265028 5 7 0 -2.120122 2.019273 0.700940 6 7 0 1.556027 -1.052320 0.249752 7 7 0 -1.849539 2.725941 -0.421256 8 7 0 -3.659737 3.572196 0.623218 9 7 0 8.633995 0.988735 -1.670977 10 6 0 -1.514325 -0.222073 -0.134157 11 6 0 -0.878577 -1.580384 0.289264 12 6 0 -1.368069 0.817729 1.004628 13 6 0 -2.998791 -0.433052 -0.467718 14 6 0 -0.819051 -2.561663 -0.885899 15 6 0 0.489753 -1.407737 0.898002 16 6 0 -3.943014 -0.807279 0.486950 17 6 0 -3.470914 -0.246517 -1.766915 18 6 0 2.659374 -0.983851 1.074635 19 6 0 -5.286035 -0.989792 0.207508 20 6 0 -4.810006 -0.418953 -2.100425 21 6 0 -3.204874 2.529812 1.300468 22 6 0 2.418028 -1.299641 2.383135 23 6 0 -5.695230 -0.787693 -1.101155 24 6 0 3.954499 -0.573915 0.498159 25 6 0 -2.799923 3.644699 -0.422021 26 6 0 5.152633 -0.726668 1.207175 27 6 0 3.991162 -0.017157 -0.786178 28 6 0 6.358192 -0.324384 0.655401 29 6 0 5.191296 0.386630 -1.349575 30 6 0 6.380420 0.235353 -0.627562 31 6 0 7.626710 0.651712 -1.204692 32 1 0 -1.529838 -1.997156 1.062291 33 1 0 -0.314047 1.082038 1.108809 34 1 0 -1.736545 0.429506 1.952998 35 1 0 -0.160762 -2.178906 -1.666573 36 1 0 -1.815327 -2.714729 -1.307438 37 1 0 -0.436287 -3.526738 -0.545877 38 1 0 -1.013354 1.183864 -1.365574 39 1 0 -2.758262 0.035230 -2.532145 40 1 0 -5.982870 -1.277191 0.984363 41 1 0 -5.163845 -0.271710 -3.113470 42 1 0 -3.614398 2.120741 2.212635 43 1 0 3.102976 -1.306407 3.217976 44 1 0 -2.867348 4.390617 -1.200713 45 1 0 5.153018 -1.174043 2.194824 46 1 0 3.064987 0.097240 -1.336618 47 1 0 7.281089 -0.447462 1.210450 48 1 0 5.211051 0.819354 -2.343334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755890 4.676631 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073807 3.507981 6.083201 2.957137 0.000000 6 N 2.560102 5.326288 8.705932 3.094880 4.811686 7 N 5.960350 4.644542 6.400452 2.824262 1.353484 8 N 7.159486 4.716065 5.975877 4.772975 2.188155 9 N 9.347890 12.814711 15.748738 9.487336 11.060698 10 C 3.850938 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106397 6.372678 2.392382 3.829941 12 C 3.663055 2.941152 6.368438 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113494 6.398380 2.824425 5.019544 15 C 1.744963 4.151477 7.839287 3.014365 4.312155 16 C 5.234452 1.352176 3.588391 3.734436 3.370182 17 C 6.251617 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247428 9.963244 4.362906 5.657030 19 C 6.542921 2.333184 2.343834 4.864742 4.395561 20 C 7.400459 4.108158 2.353839 4.134006 4.585637 21 C 5.943221 3.579011 5.813040 4.189302 1.340436 22 C 1.715500 6.006904 10.147416 5.110989 5.868541 23 C 7.498078 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622528 11.116117 5.149083 6.608084 25 C 7.097747 5.190481 6.301248 4.032666 2.089301 26 C 4.705409 8.724562 12.423114 6.530790 7.790343 27 C 4.969011 8.021668 11.040081 4.836462 6.611079 28 C 6.079410 9.992899 13.521965 7.446838 8.796398 29 C 6.287240 9.382908 12.256993 6.008561 7.767044 30 C 6.759310 10.289138 13.447381 7.223415 8.786724 31 C 8.190314 11.682065 14.707979 8.451908 10.025089 32 H 2.775152 2.359042 6.080674 3.304545 4.075624 33 H 3.333963 3.904392 7.419086 2.568973 2.075253 34 H 3.346746 2.317684 6.385983 3.352949 2.059645 35 H 4.388160 4.965044 6.944415 2.535069 5.202780 36 H 4.787444 3.922598 5.467319 3.117162 5.151433 37 H 3.827441 4.627278 7.092537 3.850671 5.928583 38 H 5.212730 4.584444 6.350311 0.972474 2.488639 39 H 6.458867 4.491710 4.493266 2.328814 3.846620 40 H 6.949304 2.570413 2.608444 5.836263 5.086042 41 H 8.353301 5.191075 2.597685 4.752875 5.390971 42 H 5.823616 3.155211 5.824950 4.845571 2.127998 43 H 2.452357 6.816068 11.106188 6.150537 6.684039 44 H 8.043655 6.192486 6.756522 4.633350 3.130160 45 H 4.439002 8.714944 12.667349 7.041105 8.082544 46 H 4.898496 7.388345 10.112014 3.882982 5.893320 47 H 6.779918 10.859157 14.518444 8.493548 9.732788 48 H 7.108317 9.846491 12.367451 6.149200 8.028294 6 7 8 9 10 6 N 0.000000 7 N 5.130631 0.000000 8 N 6.980674 2.254748 0.000000 9 N 7.612669 10.699727 12.770021 0.000000 10 C 3.203710 2.980869 4.424126 10.335196 0.000000 11 C 2.491527 4.471246 5.864765 10.046489 1.558355 12 C 3.552078 2.430273 3.603374 10.355162 1.549003 13 C 4.652378 3.361871 4.203452 11.780960 1.536038 14 C 3.034603 5.407083 6.926122 10.128265 2.553861 15 C 1.297494 4.929504 6.487951 8.869690 2.547053 16 C 5.509606 4.206081 4.390743 12.886561 2.574251 17 C 5.475983 3.643509 4.508987 12.168150 2.548477 18 C 1.379310 6.027482 7.803365 6.864807 4.411491 19 C 6.842478 5.100149 4.861008 14.184869 3.864185 20 C 6.815487 4.634041 4.966953 13.524318 3.842718 21 C 6.049946 2.199939 1.323682 12.302976 3.533974 22 C 2.314203 6.502464 7.985695 7.765998 4.791796 23 C 7.380766 5.253306 5.111294 14.450159 4.328392 24 C 2.458302 6.739527 8.670782 5.389314 5.516490 25 C 6.441084 1.321873 1.355381 11.804597 4.085040 26 C 3.736079 7.975131 9.822378 4.831795 6.819247 27 C 2.841583 6.463090 8.567736 4.832244 5.547748 28 C 4.873934 8.822160 10.749105 3.509358 7.912673 29 C 4.224169 7.477132 9.611479 3.509702 6.842011 30 C 5.069769 8.601036 10.653813 2.595168 7.923364 31 C 6.470883 9.732188 11.800609 1.160012 9.244895 32 H 3.327988 4.960924 5.978875 10.940284 2.140712 33 H 2.964901 2.720524 4.198848 9.370345 2.164795 34 H 3.992228 3.305066 3.917076 10.999728 2.197761 35 H 2.808711 5.334819 7.110636 9.347819 2.830128 36 H 4.068719 5.512474 6.830425 11.092165 2.771375 37 H 3.274918 6.411614 7.883672 10.194379 3.500355 38 H 3.769815 1.992221 4.082005 9.654153 1.934947 39 H 5.247361 3.538581 4.824842 11.464480 2.713656 40 H 7.577941 5.923281 5.389242 15.027907 4.725701 41 H 7.554951 5.217140 5.567835 13.930179 4.711450 42 H 6.376089 3.227751 2.152911 12.899109 3.925114 43 H 3.356780 7.350595 8.733146 7.730570 5.807930 44 H 7.162098 2.101104 2.150446 12.003118 4.923933 45 H 4.091023 8.431461 10.132195 5.633757 7.126280 46 H 2.472856 5.648054 7.819091 5.649815 4.745311 47 H 5.836534 9.803128 11.670654 3.492225 8.900454 48 H 4.856589 7.561837 9.750356 3.492463 7.155118 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836889 4.492096 17 C 3.567532 3.638135 1.394850 3.628838 4.912952 18 C 3.672840 4.412583 5.890422 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860068 5.831911 20 C 4.745069 4.797673 2.438531 4.689777 6.168931 21 C 4.829897 2.528359 3.456518 6.032866 5.414475 22 C 3.915445 4.551710 6.182254 4.770531 2.436298 23 C 5.075606 5.073068 2.792453 5.193306 6.529556 24 C 4.941178 5.524755 7.021468 5.352901 3.586029 25 C 5.612396 3.475239 4.082853 6.531307 6.171834 26 C 6.160104 6.704159 8.326896 6.588565 4.722488 27 C 5.226338 5.711863 7.009552 5.442665 4.126747 28 C 7.354075 7.818024 9.424772 7.674233 5.972528 29 C 6.587738 6.982363 8.278108 6.710567 5.511430 30 C 7.538601 7.939918 9.404357 7.728029 6.302940 31 C 8.919308 9.263623 10.706125 9.042030 7.720027 32 H 1.093349 2.820120 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073252 35 H 2.167668 4.191983 3.541139 1.090550 2.755887 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781113 3.754930 39 H 3.755499 3.879910 2.130493 3.635178 4.939399 40 H 5.160320 5.068085 3.424301 5.640281 6.474515 41 H 5.626256 5.705569 3.422498 5.392883 7.024644 42 H 4.988226 2.864108 3.753015 6.272143 5.569782 43 H 4.950271 5.422280 7.181828 5.813757 3.495924 44 H 6.467465 4.458351 4.880814 7.254573 7.021085 45 H 6.338486 6.921582 8.607566 6.861629 4.845864 46 H 4.583624 5.064832 6.148626 4.728495 3.726971 47 H 8.289285 8.743627 10.415968 8.629995 6.866003 48 H 7.054989 7.381983 8.513986 7.065234 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796948 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513237 4.145795 6.840046 4.232423 4.778884 22 C 6.655883 7.280907 1.367531 8.011364 8.551164 23 C 2.364894 2.384049 8.635505 1.385958 1.384967 24 C 7.900968 7.770104 1.475710 9.254454 9.142933 25 C 4.685402 4.171394 7.312139 5.296750 4.834329 26 C 9.124473 9.134622 2.509990 10.489727 10.501862 27 C 8.074422 7.529743 2.484106 9.380822 8.907819 28 C 10.313894 10.123488 3.780464 11.671821 11.503572 29 C 9.393288 8.695340 3.763727 10.681457 10.061749 30 C 10.435636 9.928701 4.269674 11.760294 11.305887 31 C 11.783413 11.148102 5.704807 13.093046 12.514815 32 H 2.751407 3.851872 4.310040 3.981765 4.822137 33 H 4.138312 4.472209 3.620814 5.461272 5.724142 34 H 2.923600 4.159663 4.700341 4.202383 5.157159 35 H 4.563381 3.834227 4.110419 5.585212 4.990104 36 H 3.374202 3.007350 5.356600 4.161284 3.855842 37 H 4.556239 4.632466 4.321511 5.524830 5.586087 38 H 3.997425 2.871701 4.913506 5.045312 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414568 4.632635 7.091809 4.060827 5.146067 43 H 7.573217 8.317965 2.212405 8.918446 9.575399 44 H 5.569864 4.710402 8.037834 6.064811 5.264538 45 H 9.262243 9.535611 2.740302 10.628133 10.875715 46 H 7.297645 6.559064 2.673466 8.561865 7.928769 47 H 11.253151 11.158434 4.654719 12.618741 12.536239 48 H 9.718711 8.766120 4.630887 10.953019 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793277 8.844621 0.000000 24 C 7.844326 2.537825 9.783700 0.000000 25 C 2.091393 7.716372 5.337614 8.016586 0.000000 26 C 8.970022 3.031377 11.090909 1.400558 9.219885 27 C 7.913537 3.763517 9.722095 1.400302 7.724030 28 C 10.000739 4.411472 12.189550 2.421720 10.039199 29 C 9.061547 4.946478 10.952497 2.422072 8.679571 30 C 10.042893 5.207788 12.128159 2.794147 9.795131 31 C 11.275030 6.618961 13.399877 4.229302 10.875901 32 H 4.832795 4.220995 4.847039 5.694016 5.970496 33 H 3.238775 3.841944 6.110398 4.619043 3.884617 34 H 2.644441 4.520558 5.145931 5.959144 4.136297 35 H 6.343656 4.880922 5.734589 4.919089 6.513712 36 H 6.019736 5.791727 4.337011 6.413592 6.495823 37 H 6.910561 4.656843 5.955433 5.393346 7.551928 38 H 3.704337 5.656411 5.086937 5.589530 3.183996 39 H 4.594706 7.261944 3.369083 7.390194 4.181223 40 H 4.723394 8.516581 2.161418 9.974081 6.027774 41 H 5.582914 9.420939 2.144300 9.812206 5.307568 42 H 1.080323 6.936731 4.875454 8.215157 3.150750 43 H 7.627738 1.079889 9.814907 2.942625 8.520989 44 H 3.135670 8.553256 5.900993 8.606413 1.080418 45 H 9.185465 2.744341 11.344480 2.162237 9.660094 46 H 7.223765 4.025717 8.807948 2.146646 6.915065 47 H 10.900811 5.074521 13.184997 3.404343 11.001707 48 H 9.329027 5.884779 11.093808 3.405026 8.709175 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149689 8.073707 7.528159 8.391180 33 H 5.758966 4.830531 6.833913 6.069271 6.967622 34 H 7.025224 6.364685 8.232671 7.674882 8.519514 35 H 6.212857 4.763058 7.164327 5.943651 7.049486 36 H 7.669950 6.423700 8.739159 7.662439 8.737018 37 H 6.492273 5.654839 7.606779 6.901454 7.786366 38 H 6.948997 5.179124 7.790946 6.255679 7.490809 39 H 8.783238 6.971791 9.664342 8.044714 9.337184 40 H 11.151329 10.208027 12.382159 11.535924 12.559341 41 H 11.193957 9.449615 12.122891 10.524907 11.819768 42 H 9.272515 8.450327 10.385382 9.655917 10.560199 43 H 2.929251 4.299336 4.257651 5.299998 5.282691 44 H 9.813492 8.163300 10.525539 8.999767 10.154602 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282095 3.310853 0.000000 34 H 9.883872 2.593217 1.778188 0.000000 35 H 8.298823 3.058448 4.284856 4.731617 0.000000 36 H 10.024747 2.492395 4.744210 4.530217 1.775857 37 H 9.105240 2.474203 4.898341 4.856636 1.774408 38 H 8.657931 4.034870 2.573319 3.479221 3.482202 39 H 10.487604 4.308084 4.508496 4.616911 3.521167 40 H 13.918811 4.511531 6.141417 4.677857 6.460456 41 H 12.965124 5.798289 6.571211 6.156881 5.546327 42 H 11.840553 4.756654 3.631756 2.540476 6.742612 43 H 6.622567 5.156267 4.672184 5.294765 5.939029 44 H 11.140228 6.907515 4.774928 5.187968 7.120481 45 H 4.583584 6.827936 6.013163 7.077848 6.645028 46 H 4.597191 5.590499 4.285769 5.829810 3.961712 47 H 2.675920 8.947399 7.748277 9.090554 8.164332 48 H 2.675821 8.060434 6.520199 8.177991 6.189018 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980649 4.816085 0.000000 39 H 3.154569 4.693020 2.392687 0.000000 40 H 4.968630 6.177918 6.022880 4.948371 0.000000 41 H 4.521356 6.287888 4.732907 2.493788 4.298143 42 H 6.245745 7.042996 4.521808 5.253119 4.320214 43 H 6.830261 5.623420 6.644889 8.319735 9.356414 44 H 7.183597 8.308030 3.707794 4.555656 6.826792 45 H 7.949678 6.654844 7.500686 9.294887 11.201957 46 H 5.632538 5.100726 4.220717 5.945028 9.441384 47 H 9.706959 8.492616 8.837132 10.725138 13.291808 48 H 7.933020 7.349271 6.311267 8.010022 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040860 0.000000 43 H 10.464136 7.607837 0.000000 44 H 5.538034 4.166697 9.360859 0.000000 45 H 11.637433 9.366083 2.295001 10.335443 0.000000 46 H 8.426565 7.829811 4.766131 7.324217 4.295011 47 H 13.175870 11.238847 4.714295 11.498325 2.454709 48 H 10.460497 10.016936 6.315933 8.906179 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550872106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129727332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2415 768. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 1 cycles NFock= 1 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 0.000000606 -0.000003551 -0.000002297 2 9 0.000000380 -0.000002265 -0.000000395 3 9 -0.000000293 0.000002056 0.000000500 4 8 -0.000000241 0.000001629 0.000000624 5 7 0.000000309 -0.000001066 0.000003229 6 7 0.000000187 -0.000000323 -0.000001740 7 7 -0.000000061 0.000000543 0.000004138 8 7 0.000000382 -0.000000656 0.000005810 9 7 -0.000000335 0.000002003 -0.000000668 10 6 -0.000000010 0.000000230 0.000000141 11 6 0.000000013 -0.000000423 -0.000001792 12 6 0.000000236 -0.000001354 0.000001593 13 6 -0.000000087 0.000000673 0.000000273 14 6 -0.000000276 0.000001170 -0.000003145 15 6 0.000000046 -0.000001280 -0.000001817 16 6 -0.000000005 -0.000000605 0.000000050 17 6 -0.000000453 0.000002393 0.000000549 18 6 0.000000275 -0.000001558 -0.000001806 19 6 0.000000094 -0.000000097 0.000000083 20 6 -0.000000514 0.000002881 0.000000717 21 6 0.000000247 -0.000001573 0.000004293 22 6 0.000000552 -0.000003329 -0.000002300 23 6 -0.000000333 0.000001631 0.000000390 24 6 0.000000058 -0.000000817 -0.000001579 25 6 0.000000007 0.000000632 0.000005801 26 6 0.000000197 -0.000001753 -0.000002061 27 6 -0.000000169 0.000000785 -0.000000848 28 6 0.000000178 -0.000001019 -0.000001692 29 6 -0.000000371 0.000001549 -0.000000693 30 6 -0.000000097 0.000000654 -0.000001122 31 6 -0.000000292 0.000001331 -0.000000758 32 1 0.000000203 -0.000001393 -0.000002201 33 1 0.000000320 -0.000001519 0.000001657 34 1 0.000000484 -0.000002619 0.000001123 35 1 -0.000000452 0.000002228 -0.000002794 36 1 -0.000000383 0.000001777 -0.000003073 37 1 -0.000000219 0.000000722 -0.000004505 38 1 -0.000000284 0.000001848 0.000001975 39 1 -0.000000575 0.000003422 0.000000818 40 1 0.000000187 -0.000001161 -0.000000177 41 1 -0.000000731 0.000004278 0.000000979 42 1 0.000000613 -0.000002915 0.000003852 43 1 0.000000721 -0.000004466 -0.000002385 44 1 -0.000000115 0.000001657 0.000006708 45 1 0.000000510 -0.000003077 -0.000002691 46 1 -0.000000277 0.000001622 -0.000000508 47 1 0.000000287 -0.000001816 -0.000002198 48 1 -0.000000518 0.000002921 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000132 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 92 133 Trust test= 0.00D+00 RLast= 8.83D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00312 0.00431 0.00523 0.00692 0.00740 Eigenvalues --- 0.00891 0.00937 0.01382 0.01533 0.01724 Eigenvalues --- 0.01828 0.01892 0.01962 0.02096 0.02107 Eigenvalues --- 0.02149 0.02166 0.02187 0.02201 0.02206 Eigenvalues --- 0.02211 0.02224 0.02230 0.02252 0.02272 Eigenvalues --- 0.02278 0.02285 0.02328 0.02487 0.02500 Eigenvalues --- 0.02564 0.02732 0.03062 0.03890 0.03989 Eigenvalues --- 0.05030 0.05332 0.05447 0.05599 0.05647 Eigenvalues --- 0.05701 0.06115 0.06465 0.06558 0.07239 Eigenvalues --- 0.07869 0.08207 0.08671 0.09342 0.12328 Eigenvalues --- 0.14673 0.15406 0.15671 0.15937 0.15974 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16023 Eigenvalues --- 0.16052 0.16125 0.16191 0.16570 0.17160 Eigenvalues --- 0.17898 0.19904 0.21986 0.22244 0.22474 Eigenvalues --- 0.22833 0.23136 0.23347 0.24076 0.24395 Eigenvalues --- 0.24450 0.24855 0.24936 0.25059 0.25442 Eigenvalues --- 0.25647 0.25838 0.26240 0.26847 0.27935 Eigenvalues --- 0.28992 0.29221 0.29986 0.31256 0.32284 Eigenvalues --- 0.32675 0.33103 0.34087 0.34515 0.34540 Eigenvalues --- 0.34651 0.34672 0.34801 0.35150 0.35209 Eigenvalues --- 0.35490 0.35498 0.35529 0.35637 0.35689 Eigenvalues --- 0.35804 0.35809 0.36015 0.36077 0.36303 Eigenvalues --- 0.36616 0.40804 0.41891 0.42176 0.42696 Eigenvalues --- 0.43146 0.43550 0.44613 0.45992 0.46483 Eigenvalues --- 0.46881 0.47082 0.47580 0.47807 0.48116 Eigenvalues --- 0.48458 0.49050 0.49774 0.50491 0.52253 Eigenvalues --- 0.52483 0.53507 0.55499 0.56485 0.61863 Eigenvalues --- 0.64585 0.65924 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.97028062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12029189D-03 Skip linear search -- no minimum in search direction. 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 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94487 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 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0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.499449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700283 2.596325 2 9 0 -3.549679 -1.001991 1.765910 3 9 0 -6.991684 -0.957342 -1.399762 4 8 0 -0.814807 0.237189 -1.265025 5 7 0 -2.120108 2.019268 0.700950 6 7 0 1.556021 -1.052331 0.249750 7 7 0 -1.849521 2.725938 -0.421243 8 7 0 -3.659704 3.572210 0.623244 9 7 0 8.633973 0.988773 -1.670981 10 6 0 -1.514324 -0.222080 -0.134156 11 6 0 -0.878582 -1.580395 0.289263 12 6 0 -1.368063 0.817718 1.004632 13 6 0 -2.998791 -0.433052 -0.467720 14 6 0 -0.819060 -2.561672 -0.885903 15 6 0 0.489748 -1.407753 0.898000 16 6 0 -3.943020 -0.807264 0.486948 17 6 0 -3.470906 -0.246529 -1.766921 18 6 0 2.659369 -0.983863 1.074633 19 6 0 -5.286042 -0.989770 0.207500 20 6 0 -4.809998 -0.418960 -2.100437 21 6 0 -3.204850 2.529816 1.300486 22 6 0 2.418025 -1.299661 2.383131 23 6 0 -5.695229 -0.787684 -1.101166 24 6 0 3.954492 -0.573918 0.498157 25 6 0 -2.799895 3.644708 -0.421998 26 6 0 5.152623 -0.726629 1.207187 27 6 0 3.991154 -0.017193 -0.786195 28 6 0 6.358178 -0.324334 0.655413 29 6 0 5.191285 0.386603 -1.349592 30 6 0 6.380406 0.235369 -0.627565 31 6 0 7.626692 0.651739 -1.204695 32 1 0 -1.529845 -1.997166 1.062289 33 1 0 -0.314039 1.082019 1.108815 34 1 0 -1.736541 0.429493 1.953001 35 1 0 -0.160768 -2.178916 -1.666575 36 1 0 -1.815336 -2.714732 -1.307443 37 1 0 -0.436300 -3.526749 -0.545882 38 1 0 -1.013348 1.183856 -1.365571 39 1 0 -2.758248 0.035205 -2.532150 40 1 0 -5.982882 -1.277157 0.984356 41 1 0 -5.163830 -0.271728 -3.113485 42 1 0 -3.614375 2.120745 2.212652 43 1 0 3.102975 -1.306432 3.217972 44 1 0 -2.867313 4.390631 -1.200686 45 1 0 5.153009 -1.173977 2.194847 46 1 0 3.064982 0.097172 -1.336646 47 1 0 7.281073 -0.447379 1.210473 48 1 0 5.211040 0.819301 -2.343362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447687 0.000000 3 F 8.755896 4.676630 0.000000 4 O 4.599491 4.266340 6.292764 0.000000 5 N 5.073806 3.507964 6.083211 2.957139 0.000000 6 N 2.560102 5.326298 8.705928 3.094872 4.811675 7 N 5.960349 4.644527 6.400460 2.824265 1.353483 8 N 7.159483 4.716048 5.975909 4.772983 2.188156 9 N 9.347891 12.814707 15.748717 9.487313 11.060661 10 C 3.850939 2.891570 5.669554 1.406811 2.467391 11 C 2.834396 3.106413 6.372678 2.392382 3.829941 12 C 3.663054 2.941145 6.368443 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855126 14 C 3.920821 4.113514 6.398377 2.824425 5.019545 15 C 1.744963 4.151492 7.839287 3.014361 4.312151 16 C 5.234463 1.352176 3.588391 3.734436 3.370176 17 C 6.251615 3.613561 3.610532 2.746042 3.612323 18 C 2.534284 6.247437 9.963241 4.362896 5.657016 19 C 6.542932 2.333183 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134005 4.585655 21 C 5.943219 3.578992 5.813065 4.189307 1.340436 22 C 1.715500 6.006918 10.147418 5.110983 5.868532 23 C 7.498084 3.587400 1.341171 4.989563 4.889590 24 C 3.981526 7.622534 11.116109 5.149069 6.608063 25 C 7.097745 5.190465 6.301269 4.032673 2.089301 26 C 4.705410 8.724566 12.423108 6.530773 7.790304 27 C 4.969012 8.021673 11.040067 4.836450 6.611074 28 C 6.079411 9.992900 13.521955 7.446818 8.796356 29 C 6.287241 9.382910 12.256976 6.008545 7.767032 30 C 6.759311 10.289139 13.447366 7.223396 8.786694 31 C 8.190314 11.682063 14.707961 8.451887 10.025055 32 H 2.775153 2.359064 6.080676 3.304545 4.075624 33 H 3.333959 3.904387 7.419090 2.568973 2.075253 34 H 3.346747 2.317675 6.385990 3.352949 2.059645 35 H 4.388158 4.965060 6.944412 2.535069 5.202781 36 H 4.787444 3.922617 5.467315 3.117162 5.151435 37 H 3.827440 4.627301 7.092533 3.850671 5.928583 38 H 5.212731 4.584438 6.350307 0.972474 2.488642 39 H 6.458860 4.491710 4.493265 2.328813 3.846643 40 H 6.949319 2.570413 2.608444 5.836263 5.086036 41 H 8.353298 5.191075 2.597684 4.752873 5.390994 42 H 5.823613 3.155193 5.824979 4.845576 2.127998 43 H 2.452357 6.816081 11.106190 6.150531 6.684031 44 H 8.043653 6.192470 6.756544 4.633358 3.130160 45 H 4.439003 8.714949 12.667348 7.041089 8.082497 46 H 4.898497 7.388352 10.111999 3.882975 5.893336 47 H 6.779918 10.859157 14.518436 8.493527 9.732737 48 H 7.108318 9.846492 12.367430 6.149186 8.028293 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980663 2.254749 0.000000 9 N 7.612668 10.699684 12.769969 0.000000 10 C 3.203704 2.980870 4.424132 10.335179 0.000000 11 C 2.491527 4.471247 5.864770 10.046485 1.558355 12 C 3.552069 2.430273 3.603374 10.355138 1.549003 13 C 4.652374 3.361875 4.203467 11.780943 1.536039 14 C 3.034605 5.407086 6.926131 10.128269 2.553861 15 C 1.297494 4.929501 6.487948 8.869689 2.547052 16 C 5.509608 4.206075 4.390744 12.886549 2.574252 17 C 5.475973 3.643529 4.509025 12.168125 2.548476 18 C 1.379310 6.027467 7.803348 6.864807 4.411485 19 C 6.842479 5.100145 4.861017 14.184856 3.864186 20 C 6.815478 4.634059 4.966996 13.524292 3.842718 21 C 6.049936 2.199939 1.323682 12.302933 3.533979 22 C 2.314203 6.502454 7.985682 7.766000 4.791793 23 C 7.380762 5.253314 5.111323 14.450139 4.328392 24 C 2.458301 6.739504 8.670755 5.389314 5.516481 25 C 6.441073 1.321873 1.355381 11.804544 4.085045 26 C 3.736082 7.975088 9.822327 4.831796 6.819235 27 C 2.841578 6.463083 8.567728 4.832243 5.547741 28 C 4.873936 8.822113 10.749049 3.509359 7.912659 29 C 4.224165 7.477117 9.611461 3.509700 6.842001 30 C 5.069768 8.601000 10.653771 2.595168 7.923351 31 C 6.470882 9.732149 11.800561 1.160012 9.244880 32 H 3.327988 4.960925 5.978880 10.940283 2.140713 33 H 2.964888 2.720524 4.198846 9.370318 2.164795 34 H 3.992221 3.305066 3.917076 10.999709 2.197761 35 H 2.808711 5.334822 7.110645 9.347819 2.830128 36 H 4.068719 5.512478 6.830439 11.092166 2.771376 37 H 3.274923 6.411616 7.883680 10.194392 3.500356 38 H 3.769808 1.992224 4.082012 9.654125 1.934946 39 H 5.247345 3.538610 4.824888 11.464449 2.713654 40 H 7.577945 5.923272 5.389241 15.027897 4.725702 41 H 7.554938 5.217165 5.567889 13.930149 4.711449 42 H 6.376079 3.227751 2.152911 12.899069 3.925118 43 H 3.356780 7.350585 8.733131 7.730573 5.807928 44 H 7.162087 2.101104 2.150446 12.003058 4.923939 45 H 4.091029 8.431411 10.132134 5.633758 7.126268 46 H 2.472847 5.648072 7.819109 5.649813 4.745308 47 H 5.836538 9.803070 11.670584 3.492227 8.900438 48 H 4.856583 7.561834 9.750351 3.492461 7.155109 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166638 3.088522 1.393913 3.836899 4.492103 17 C 3.567525 3.638142 1.394850 3.628825 4.912945 18 C 3.672840 4.412573 5.890418 4.293326 2.217687 19 C 4.447609 4.387823 2.448954 4.860076 5.831917 20 C 4.745063 4.797681 2.438531 4.689765 6.168926 21 C 4.829900 2.528359 3.456530 6.032872 5.414472 22 C 3.915445 4.551704 6.182253 4.770531 2.436298 23 C 5.075606 5.073073 2.792454 5.193304 6.529556 24 C 4.941177 5.524740 7.021460 5.352904 3.586029 25 C 5.612401 3.475240 4.082864 6.531315 6.171831 26 C 6.160108 6.704131 8.326887 6.588581 4.722491 27 C 5.226331 5.711860 7.009543 5.442653 4.126743 28 C 7.354077 7.817994 9.424761 7.674248 5.972530 29 C 6.587732 6.982355 8.278096 6.710557 5.511427 30 C 7.538599 7.939897 9.404343 7.728033 6.302940 31 C 8.919306 9.263600 10.706110 9.042033 7.720026 32 H 1.093349 2.820118 2.635371 2.149264 2.110250 33 H 2.842327 1.091639 3.462484 4.184546 2.624782 34 H 2.746593 1.088989 2.863067 4.224715 3.073250 35 H 2.167668 4.191983 3.541139 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424406 2.713395 3.781112 3.754928 39 H 3.755487 3.879919 2.130493 3.635156 4.939387 40 H 5.160329 5.068083 3.424301 5.640293 6.474524 41 H 5.626247 5.705579 3.422498 5.392866 7.024636 42 H 4.988229 2.864107 3.753028 6.272150 5.569779 43 H 4.950271 5.422274 7.181828 5.813756 3.495924 44 H 6.467469 4.458351 4.880825 7.254582 7.021083 45 H 6.338494 6.921548 8.607559 6.861656 4.845871 46 H 4.583612 5.064845 6.148618 4.728467 3.726965 47 H 8.289289 8.743591 10.415956 8.630016 6.866007 48 H 7.054980 7.381982 8.513973 7.065215 6.144655 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630845 6.796938 0.000000 19 C 1.383874 2.783067 7.992591 0.000000 20 C 2.756263 1.390730 8.135824 2.424668 0.000000 21 C 3.513238 4.145825 6.840031 4.232430 4.778918 22 C 6.655889 7.280902 1.367531 8.011370 8.551159 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900967 7.770090 1.475711 9.254452 9.142920 25 C 4.685400 4.171427 7.312122 5.296752 4.834364 26 C 9.124471 9.134608 2.509991 10.489726 10.501850 27 C 8.074418 7.529726 2.484106 9.380816 8.907801 28 C 10.313888 10.123471 3.780464 11.671816 11.503557 29 C 9.393281 8.695319 3.763727 10.681448 10.061728 30 C 10.435629 9.928682 4.269674 11.760285 11.305868 31 C 11.783403 11.148080 5.704807 13.093034 12.514792 32 H 2.751418 3.851867 4.310041 3.981774 4.822133 33 H 4.138311 4.472215 3.620800 5.461272 5.724149 34 H 2.923599 4.159669 4.700333 4.202385 5.157167 35 H 4.563389 3.834215 4.110419 5.585218 4.990092 36 H 3.374213 3.007334 5.356601 4.161292 3.855828 37 H 4.556251 4.632452 4.321517 5.524839 5.586074 38 H 3.997419 2.871703 4.913497 5.045306 4.186120 39 H 3.350879 1.082974 6.587713 3.866006 2.145302 40 H 2.151569 3.865455 8.647698 1.082442 3.410000 41 H 3.839308 2.163299 8.902242 3.399921 1.083117 42 H 3.414572 4.632664 7.091794 4.060839 5.146101 43 H 7.573223 8.317960 2.212406 8.918453 9.575396 44 H 5.569862 4.710436 8.037816 6.064813 5.264575 45 H 9.262243 9.535601 2.740303 10.628135 10.875708 46 H 7.297643 6.559047 2.673466 8.561859 7.928750 47 H 11.253145 11.158417 4.654719 12.618737 12.536225 48 H 9.718703 8.766098 4.630887 10.953007 10.100173 21 22 23 24 25 21 C 0.000000 22 C 6.888668 0.000000 23 C 4.793300 8.844622 0.000000 24 C 7.844302 2.537826 9.783693 0.000000 25 C 2.091393 7.716360 5.337633 8.016559 0.000000 26 C 8.969978 3.031375 11.090902 1.400558 9.219836 27 C 7.913531 3.763520 9.722082 1.400302 7.724021 28 C 10.000691 4.411471 12.189540 2.421720 10.039144 29 C 9.061533 4.946481 10.952482 2.422072 8.679553 30 C 10.042859 5.207789 12.128145 2.794147 9.795089 31 C 11.274991 6.618963 13.399860 4.229302 10.875853 32 H 4.832799 4.220997 4.847041 5.694017 5.970500 33 H 3.238772 3.841933 6.110402 4.619024 3.884616 34 H 2.644441 4.520553 5.145937 5.959132 4.136297 35 H 6.343662 4.880920 5.734586 4.919090 6.513721 36 H 6.019745 5.791727 4.337008 6.413594 6.495833 37 H 6.910566 4.656845 5.955430 5.393355 7.551935 38 H 3.704342 5.656407 5.086933 5.589516 3.184002 39 H 4.594740 7.261932 3.369083 7.390174 4.181267 40 H 4.723393 8.516591 2.161418 9.974083 6.027769 41 H 5.582955 9.420932 2.144300 9.812190 5.307613 42 H 1.080323 6.936720 4.875480 8.215135 3.150750 43 H 7.627726 1.079889 9.814909 2.942626 8.520976 44 H 3.135670 8.553243 5.901013 8.606384 1.080418 45 H 9.185411 2.744336 11.344478 2.162238 9.660035 46 H 7.223782 4.025721 8.807935 2.146646 6.915083 47 H 10.900752 5.074519 13.184988 3.404343 11.001638 48 H 9.329025 5.884782 11.093789 3.405026 8.709170 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803722 6.149685 8.073712 7.528155 8.391180 33 H 5.758930 4.830529 6.833878 6.069264 6.967598 34 H 7.025200 6.364685 8.232646 7.674877 8.519497 35 H 6.212871 4.763042 7.164339 5.943638 7.049487 36 H 7.669965 6.423686 8.739172 7.662427 8.737020 37 H 6.492302 5.654829 7.606806 6.901448 7.786379 38 H 6.948974 5.179116 7.790919 6.255665 7.490787 39 H 8.783218 6.971767 9.664319 8.044688 9.337158 40 H 11.151332 10.208024 12.382158 11.535919 12.559336 41 H 11.193942 9.449593 12.122872 10.524882 11.819744 42 H 9.272473 8.450322 10.385337 9.655904 10.560167 43 H 2.929247 4.299343 4.257649 5.300004 5.282695 44 H 9.813439 8.163290 10.525479 8.999746 10.154555 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282069 3.310850 0.000000 34 H 9.883854 2.593215 1.778188 0.000000 35 H 8.298824 3.058448 4.284854 4.731616 0.000000 36 H 10.024748 2.492396 4.744208 4.530216 1.775857 37 H 9.105254 2.474203 4.898337 4.856634 1.774408 38 H 8.657905 4.034870 2.573322 3.479223 3.482202 39 H 10.487576 4.308074 4.508504 4.616918 3.521144 40 H 13.918804 4.511544 6.141416 4.677857 6.460466 41 H 12.965097 5.798282 6.571219 6.156891 5.546310 42 H 11.840516 4.756657 3.631753 2.540475 6.742617 43 H 6.622570 5.156268 4.672175 5.294761 5.939027 44 H 11.140174 6.907520 4.774926 5.187968 7.120491 45 H 4.583583 6.827947 6.013118 7.077817 6.645051 46 H 4.597190 5.590490 4.285788 5.829823 3.961677 47 H 2.675920 8.947406 7.748233 9.090523 8.164351 48 H 2.675821 8.060427 6.520202 8.177992 6.188995 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154544 4.692997 2.392694 0.000000 40 H 4.968642 6.177934 6.022874 4.948371 0.000000 41 H 4.521336 6.287868 4.732909 2.493789 4.298143 42 H 6.245755 7.043001 4.521812 5.253150 4.320217 43 H 6.830261 5.623421 6.644886 8.319725 9.356425 44 H 7.183610 8.308039 3.707800 4.555703 6.826785 45 H 7.949704 6.654886 7.500661 9.294870 11.201964 46 H 5.632509 5.100694 4.220722 5.945005 9.441381 47 H 9.706979 8.492653 8.837101 10.725115 13.291808 48 H 7.932999 7.349254 6.311258 8.009994 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040900 0.000000 43 H 10.464130 7.607824 0.000000 44 H 5.538084 4.166697 9.360844 0.000000 45 H 11.637423 9.366030 2.294987 10.335380 0.000000 46 H 8.426541 7.829826 4.766140 7.324234 4.295011 47 H 13.175852 11.238790 4.714290 11.498251 2.454709 48 H 10.460467 10.016934 6.315941 8.906172 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833824 0.0627084 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552662925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131518433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2284 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2777 2501. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000590 -0.000003618 -0.000002508 2 9 0.000000410 -0.000002289 -0.000000544 3 9 -0.000000507 0.000002052 0.000000490 4 8 -0.000000349 0.000001872 0.000000606 5 7 0.000000029 -0.000000589 0.000003371 6 7 -0.000000088 -0.000000484 -0.000001578 7 7 -0.000000033 0.000000483 0.000004495 8 7 0.000000042 -0.000000670 0.000005888 9 7 -0.000000347 0.000001907 -0.000000541 10 6 -0.000000191 0.000000138 0.000000368 11 6 0.000000101 -0.000000334 -0.000001886 12 6 0.000000222 -0.000001244 0.000001478 13 6 -0.000000153 0.000000661 0.000000278 14 6 -0.000000285 0.000001194 -0.000003042 15 6 0.000000228 -0.000001255 -0.000001790 16 6 0.000000348 -0.000000608 0.000000049 17 6 -0.000000284 0.000002465 0.000000739 18 6 0.000000323 -0.000001580 -0.000001906 19 6 -0.000000039 -0.000000200 -0.000000023 20 6 -0.000000580 0.000002970 0.000000657 21 6 0.000000773 -0.000002128 0.000004289 22 6 0.000000499 -0.000003173 -0.000002144 23 6 -0.000000135 0.000001569 0.000000479 24 6 0.000000118 -0.000000877 -0.000001646 25 6 0.000000231 0.000000502 0.000005336 26 6 0.000000235 -0.000001793 -0.000002160 27 6 -0.000000163 0.000000924 -0.000000744 28 6 0.000000142 -0.000001148 -0.000002025 29 6 -0.000000215 0.000001707 -0.000000529 30 6 -0.000000137 0.000000559 -0.000000988 31 6 -0.000000271 0.000001433 -0.000000962 32 1 0.000000169 -0.000001462 -0.000002196 33 1 0.000000261 -0.000001520 0.000001593 34 1 0.000000525 -0.000002563 0.000001090 35 1 -0.000000468 0.000002193 -0.000002738 36 1 -0.000000405 0.000001758 -0.000003112 37 1 -0.000000213 0.000000702 -0.000004525 38 1 -0.000000220 0.000001821 0.000001907 39 1 -0.000000660 0.000003485 0.000000820 40 1 0.000000217 -0.000001198 -0.000000168 41 1 -0.000000730 0.000004323 0.000001004 42 1 0.000000559 -0.000002873 0.000003808 43 1 0.000000747 -0.000004443 -0.000002318 44 1 -0.000000216 0.000001714 0.000006658 45 1 0.000000510 -0.000003183 -0.000002669 46 1 -0.000000343 0.000001737 -0.000000462 47 1 0.000000284 -0.000001932 -0.000002245 48 1 -0.000000531 0.000002995 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006658 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000793 RMS 0.000000139 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= -1.32D-11 DEPred=-4.50D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00312 0.00431 0.00523 0.00692 0.00740 Eigenvalues --- 0.00891 0.00937 0.01382 0.01533 0.01724 Eigenvalues --- 0.01828 0.01892 0.01962 0.02096 0.02107 Eigenvalues --- 0.02149 0.02166 0.02187 0.02201 0.02206 Eigenvalues --- 0.02211 0.02224 0.02230 0.02252 0.02272 Eigenvalues --- 0.02278 0.02285 0.02328 0.02487 0.02500 Eigenvalues --- 0.02564 0.02732 0.03062 0.03890 0.03989 Eigenvalues --- 0.05030 0.05332 0.05447 0.05599 0.05647 Eigenvalues --- 0.05701 0.06115 0.06465 0.06558 0.07239 Eigenvalues --- 0.07869 0.08207 0.08671 0.09342 0.12328 Eigenvalues --- 0.14673 0.15406 0.15671 0.15937 0.15974 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16023 Eigenvalues --- 0.16052 0.16125 0.16191 0.16570 0.17160 Eigenvalues --- 0.17898 0.19903 0.21986 0.22244 0.22474 Eigenvalues --- 0.22833 0.23136 0.23347 0.24076 0.24395 Eigenvalues --- 0.24450 0.24855 0.24936 0.25059 0.25442 Eigenvalues --- 0.25647 0.25838 0.26240 0.26847 0.27935 Eigenvalues --- 0.28992 0.29221 0.29986 0.31256 0.32284 Eigenvalues --- 0.32675 0.33103 0.34087 0.34515 0.34540 Eigenvalues --- 0.34651 0.34672 0.34801 0.35150 0.35209 Eigenvalues --- 0.35490 0.35498 0.35529 0.35637 0.35689 Eigenvalues --- 0.35804 0.35809 0.36015 0.36077 0.36303 Eigenvalues --- 0.36616 0.40804 0.41891 0.42176 0.42696 Eigenvalues --- 0.43146 0.43550 0.44613 0.45992 0.46483 Eigenvalues --- 0.46881 0.47082 0.47580 0.47807 0.48116 Eigenvalues --- 0.48458 0.49050 0.49774 0.50491 0.52253 Eigenvalues --- 0.52483 0.53507 0.55499 0.56485 0.61863 Eigenvalues --- 0.64585 0.65924 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.76534410D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12029198D-03 Quartic linear search produced a step of -0.40004. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94487 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 -0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 0.00000 2.18405 A39 2.08221 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-0.00000 -0.00000 1.92094 A58 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A59 2.25134 0.00000 -0.00000 0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 -0.00000 0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 0.00000 2.13103 A63 2.12084 -0.00000 -0.00000 0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 -0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A71 2.07402 -0.00000 0.00000 -0.00000 0.00000 2.07402 A72 2.10756 0.00000 -0.00000 0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A78 2.08818 0.00000 -0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 0.00000 2.09986 A80 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 -0.00000 0.00000 -0.00000 3.12251 D5 -2.84359 -0.00000 0.00000 -0.00000 0.00000 -2.84358 D6 -0.75781 0.00000 0.00000 -0.00000 0.00000 -0.75781 D7 1.35526 0.00000 0.00000 -0.00000 0.00000 1.35527 D8 3.03750 -0.00000 -0.00000 0.00000 -0.00000 3.03750 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 0.00000 -0.00000 0.00000 0.00000 -1.02779 D11 1.05868 -0.00000 -0.00000 0.00000 0.00000 1.05868 D12 3.12169 0.00000 -0.00000 0.00000 0.00000 3.12169 D13 1.97369 -0.00000 -0.00000 0.00000 -0.00000 1.97369 D14 -2.22302 -0.00000 -0.00000 0.00000 -0.00000 -2.22302 D15 -0.16001 -0.00000 -0.00000 0.00000 -0.00000 -0.16001 D16 -0.01592 0.00000 -0.00000 0.00000 0.00000 -0.01592 D17 3.13227 -0.00000 -0.00000 -0.00000 -0.00000 3.13227 D18 -3.02910 0.00000 0.00000 -0.00000 0.00000 -3.02910 D19 0.11909 0.00000 0.00000 -0.00000 0.00000 0.11909 D20 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D21 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13783 D22 0.00221 -0.00000 -0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D30 -0.92187 0.00000 0.00000 -0.00000 -0.00000 -0.92187 D31 1.24999 -0.00000 0.00000 0.00000 0.00000 1.24999 D32 -2.98757 0.00000 0.00000 0.00000 0.00000 -2.98757 D33 -2.99270 -0.00000 -0.00000 -0.00000 -0.00000 -2.99270 D34 -0.82085 -0.00000 0.00000 0.00000 0.00000 -0.82085 D35 1.22478 0.00000 0.00000 0.00000 0.00000 1.22479 D36 1.17417 0.00000 0.00000 -0.00000 0.00000 1.17417 D37 -2.93716 -0.00000 0.00000 0.00000 0.00000 -2.93715 D38 -0.89153 0.00000 0.00000 0.00000 0.00000 -0.89152 D39 1.22985 -0.00000 -0.00000 -0.00000 -0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96154 -0.00000 -0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99851 0.00000 0.00000 -0.00000 0.00000 -2.99851 D43 1.20052 0.00000 0.00000 0.00000 0.00000 1.20052 D44 -0.90670 0.00000 0.00000 -0.00000 0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 -0.00000 -0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 -0.00000 -0.00000 -0.00000 -0.00000 1.20355 D48 -3.07215 -0.00000 -0.00000 -0.00000 -0.00001 -3.07215 D49 0.06286 -0.00000 -0.00001 -0.00000 -0.00001 0.06285 D50 1.14812 -0.00000 -0.00000 -0.00000 -0.00001 1.14811 D51 -2.00006 0.00000 -0.00001 -0.00000 -0.00001 -2.00007 D52 -0.97059 -0.00000 -0.00001 -0.00000 -0.00001 -0.97060 D53 2.16442 -0.00000 -0.00001 -0.00000 -0.00001 2.16441 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98386 0.00000 -0.00000 -0.00000 -0.00000 -0.98386 D56 -3.07146 0.00000 -0.00000 -0.00000 -0.00000 -3.07146 D57 -1.07271 -0.00000 -0.00000 -0.00000 -0.00000 -1.07271 D58 3.10805 -0.00000 -0.00000 -0.00000 -0.00000 3.10805 D59 1.02045 -0.00000 -0.00000 -0.00000 -0.00000 1.02045 D60 -3.12423 0.00000 -0.00000 -0.00000 -0.00000 -3.12423 D61 1.05654 0.00000 -0.00000 -0.00000 -0.00000 1.05654 D62 -1.03106 0.00000 -0.00000 -0.00000 -0.00000 -1.03106 D63 1.92983 0.00000 -0.00000 0.00000 0.00000 1.92983 D64 -1.22262 0.00000 -0.00000 0.00000 -0.00000 -1.22262 D65 -2.17095 0.00000 -0.00000 0.00000 0.00000 -2.17094 D66 0.95979 -0.00000 -0.00000 0.00000 -0.00000 0.95979 D67 -0.10490 0.00000 -0.00000 0.00000 0.00000 -0.10490 D68 3.02584 -0.00000 -0.00000 0.00000 -0.00000 3.02584 D69 -0.00468 0.00000 -0.00000 0.00000 0.00000 -0.00468 D70 3.13075 0.00000 -0.00000 0.00000 -0.00000 3.13075 D71 -3.13995 -0.00000 0.00000 -0.00000 0.00000 -3.13995 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13265 -0.00000 0.00000 -0.00000 0.00000 -3.13265 D74 0.01635 -0.00000 0.00000 -0.00000 0.00000 0.01635 D75 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13141 -0.00000 -0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 -0.00000 -0.00000 -0.00000 -0.00000 -3.13721 D81 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00671 0.00000 -0.00000 0.00000 0.00000 -0.00670 D85 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12338 -0.00000 0.00000 -0.00000 0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00410 0.00000 0.00000 -0.00000 0.00000 0.00410 D89 -2.92627 0.00000 0.00002 -0.00000 0.00001 -2.92626 D90 0.21694 0.00000 0.00001 -0.00000 0.00001 0.21695 D91 0.22994 0.00000 0.00001 -0.00000 0.00001 0.22995 D92 -2.91003 0.00000 0.00001 -0.00000 0.00001 -2.91002 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 0.00000 0.02392 D103 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.730237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700278 2.596325 2 9 0 -3.549672 -1.002001 1.765909 3 9 0 -6.991685 -0.957350 -1.399753 4 8 0 -0.814809 0.237195 -1.265026 5 7 0 -2.120115 2.019271 0.700945 6 7 0 1.556023 -1.052323 0.249751 7 7 0 -1.849531 2.725938 -0.421251 8 7 0 -3.659717 3.572207 0.623233 9 7 0 8.633983 0.988756 -1.670978 10 6 0 -1.514325 -0.222076 -0.134157 11 6 0 -0.878579 -1.580389 0.289263 12 6 0 -1.368066 0.817724 1.004630 13 6 0 -2.998791 -0.433052 -0.467719 14 6 0 -0.819056 -2.561667 -0.885902 15 6 0 0.489750 -1.407745 0.898000 16 6 0 -3.943017 -0.807271 0.486949 17 6 0 -3.470910 -0.246524 -1.766918 18 6 0 2.659372 -0.983858 1.074634 19 6 0 -5.286039 -0.989781 0.207504 20 6 0 -4.810002 -0.418958 -2.100431 21 6 0 -3.204860 2.529817 1.300479 22 6 0 2.418027 -1.299656 2.383132 23 6 0 -5.695230 -0.787689 -1.101160 24 6 0 3.954495 -0.573917 0.498158 25 6 0 -2.799908 3.644704 -0.422010 26 6 0 5.152628 -0.726645 1.207183 27 6 0 3.991158 -0.017179 -0.786188 28 6 0 6.358184 -0.324355 0.655409 29 6 0 5.191290 0.386613 -1.349585 30 6 0 6.380413 0.235362 -0.627563 31 6 0 7.626700 0.651728 -1.204693 32 1 0 -1.529842 -1.997161 1.062289 33 1 0 -0.314043 1.082029 1.108812 34 1 0 -1.736543 0.429500 1.953000 35 1 0 -0.160766 -2.178910 -1.666575 36 1 0 -1.815332 -2.714730 -1.307441 37 1 0 -0.436294 -3.526743 -0.545881 38 1 0 -1.013351 1.183861 -1.365572 39 1 0 -2.758255 0.035217 -2.532148 40 1 0 -5.982876 -1.277173 0.984360 41 1 0 -5.163838 -0.271721 -3.113477 42 1 0 -3.614383 2.120747 2.212647 43 1 0 3.102976 -1.306428 3.217973 44 1 0 -2.867331 4.390624 -1.200701 45 1 0 5.153013 -1.174003 2.194838 46 1 0 3.064985 0.097199 -1.336635 47 1 0 7.281080 -0.447413 1.210465 48 1 0 5.211045 0.819322 -2.343350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447679 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599493 4.266339 6.292765 0.000000 5 N 5.073811 3.507972 6.083206 2.957137 0.000000 6 N 2.560102 5.326292 8.705930 3.094875 4.811679 7 N 5.960354 4.644532 6.400456 2.824261 1.353483 8 N 7.159489 4.716057 5.975899 4.772979 2.188155 9 N 9.347891 12.814708 15.748727 9.487324 11.060678 10 C 3.850940 2.891569 5.669554 1.406811 2.467389 11 C 2.834395 3.106405 6.372677 2.392382 3.829941 12 C 3.663059 2.941147 6.368441 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855124 14 C 3.920819 4.113505 6.398377 2.824426 5.019544 15 C 1.744963 4.151485 7.839286 3.014363 4.312153 16 C 5.234459 1.352176 3.588391 3.734436 3.370178 17 C 6.251617 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247432 9.963242 4.362902 5.657024 19 C 6.542927 2.333184 2.343834 4.864741 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585647 21 C 5.943225 3.579002 5.813057 4.189305 1.340436 22 C 1.715500 6.006912 10.147417 5.110988 5.868540 23 C 7.498081 3.587400 1.341171 4.989564 4.889586 24 C 3.981525 7.622531 11.116113 5.149076 6.608073 25 C 7.097750 5.190472 6.301260 4.032668 2.089301 26 C 4.705410 8.724564 12.423111 6.530781 7.790322 27 C 4.969012 8.021670 11.040074 4.836457 6.611078 28 C 6.079411 9.992899 13.521960 7.446828 8.796375 29 C 6.287241 9.382908 12.256984 6.008553 7.767039 30 C 6.759311 10.289138 13.447373 7.223405 8.786708 31 C 8.190314 11.682063 14.707970 8.451897 10.025070 32 H 2.775152 2.359054 6.080673 3.304545 4.075624 33 H 3.333966 3.904389 7.419088 2.568972 2.075253 34 H 3.346751 2.317679 6.385987 3.352949 2.059645 35 H 4.388158 4.965052 6.944412 2.535069 5.202780 36 H 4.787442 3.922609 5.467316 3.117163 5.151434 37 H 3.827437 4.627290 7.092534 3.850671 5.928582 38 H 5.212733 4.584440 6.350309 0.972474 2.488640 39 H 6.458864 4.491710 4.493265 2.328815 3.846633 40 H 6.949312 2.570413 2.608444 5.836263 5.086039 41 H 8.353300 5.191075 2.597685 4.752875 5.390984 42 H 5.823619 3.155205 5.824971 4.845574 2.127998 43 H 2.452357 6.816076 11.106189 6.150536 6.684040 44 H 8.043659 6.192477 6.756533 4.633352 3.130160 45 H 4.439002 8.714946 12.667349 7.041097 8.082519 46 H 4.898497 7.388349 10.112006 3.882979 5.893331 47 H 6.779918 10.859156 14.518440 8.493536 9.732759 48 H 7.108317 9.846491 12.367440 6.149193 8.028295 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980667 2.254749 0.000000 9 N 7.612668 10.699705 12.769992 0.000000 10 C 3.203707 2.980868 4.424130 10.335187 0.000000 11 C 2.491527 4.471245 5.864768 10.046487 1.558355 12 C 3.552072 2.430273 3.603374 10.355149 1.549003 13 C 4.652375 3.361871 4.203462 11.780951 1.536038 14 C 3.034605 5.407083 6.926128 10.128267 2.553861 15 C 1.297494 4.929503 6.487950 8.869690 2.547053 16 C 5.509606 4.206076 4.390746 12.886555 2.574251 17 C 5.475978 3.643518 4.509010 12.168137 2.548477 18 C 1.379310 6.027476 7.803357 6.864807 4.411489 19 C 6.842478 5.100146 4.861016 14.184862 3.864185 20 C 6.815482 4.634049 4.966980 13.524305 3.842718 21 C 6.049939 2.199939 1.323682 12.302951 3.533978 22 C 2.314203 6.502463 7.985691 7.765999 4.791796 23 C 7.380763 5.253309 5.111314 14.450148 4.328392 24 C 2.458302 6.739516 8.670768 5.389314 5.516485 25 C 6.441077 1.321873 1.355382 11.804569 4.085042 26 C 3.736081 7.975108 9.822349 4.831795 6.819240 27 C 2.841580 6.463089 8.567733 4.832244 5.547745 28 C 4.873935 8.822135 10.749073 3.509358 7.912666 29 C 4.224166 7.477126 9.611470 3.509701 6.842006 30 C 5.069768 8.601018 10.653790 2.595168 7.923357 31 C 6.470882 9.732168 11.800582 1.160012 9.244887 32 H 3.327988 4.960923 5.978879 10.940283 2.140713 33 H 2.964893 2.720524 4.198846 9.370331 2.164795 34 H 3.992224 3.305066 3.917076 10.999718 2.197761 35 H 2.808713 5.334819 7.110641 9.347820 2.830128 36 H 4.068720 5.512474 6.830434 11.092166 2.771376 37 H 3.274921 6.411613 7.883677 10.194386 3.500356 38 H 3.769811 1.992220 4.082008 9.654139 1.934946 39 H 5.247353 3.538594 4.824869 11.464465 2.713655 40 H 7.577942 5.923275 5.389245 15.027901 4.725702 41 H 7.554944 5.217152 5.567868 13.930164 4.711450 42 H 6.376083 3.227751 2.152911 12.899085 3.925118 43 H 3.356780 7.350596 8.733143 7.730572 5.807931 44 H 7.162091 2.101104 2.150446 12.003086 4.923935 45 H 4.091027 8.431434 10.132160 5.633757 7.126274 46 H 2.472850 5.648067 7.819103 5.649814 4.745310 47 H 5.836537 9.803097 11.670614 3.492226 8.900446 48 H 4.856585 7.561837 9.750354 3.492462 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166634 3.088523 1.393913 3.836894 4.492100 17 C 3.567528 3.638139 1.394850 3.628830 4.912948 18 C 3.672840 4.412579 5.890420 4.293325 2.217687 19 C 4.447606 4.387823 2.448954 4.860072 5.831914 20 C 4.745065 4.797678 2.438531 4.689769 6.168928 21 C 4.829900 2.528359 3.456527 6.032870 5.414474 22 C 3.915445 4.551710 6.182254 4.770530 2.436298 23 C 5.075605 5.073071 2.792453 5.193304 6.529555 24 C 4.941178 5.524748 7.021464 5.352903 3.586029 25 C 5.612398 3.475239 4.082859 6.531310 6.171833 26 C 6.160107 6.704144 8.326891 6.588574 4.722490 27 C 5.226334 5.711863 7.009548 5.442658 4.126745 28 C 7.354076 7.818008 9.424766 7.674242 5.972529 29 C 6.587734 6.982359 8.278102 6.710561 5.511428 30 C 7.538600 7.939907 9.404350 7.728031 6.302940 31 C 8.919307 9.263611 10.706117 9.042032 7.720026 32 H 1.093349 2.820119 2.635370 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624785 34 H 2.746594 1.088989 2.863066 4.224716 3.073252 35 H 2.167668 4.191983 3.541138 1.090550 2.755887 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726261 38 H 3.224550 2.424405 2.713396 3.781113 3.754930 39 H 3.755492 3.879915 2.130493 3.635165 4.939393 40 H 5.160324 5.068084 3.424301 5.640287 6.474519 41 H 5.626250 5.705575 3.422498 5.392873 7.024640 42 H 4.988230 2.864108 3.753026 6.272149 5.569781 43 H 4.950271 5.422281 7.181830 5.813755 3.495924 44 H 6.467466 4.458351 4.880818 7.254576 7.021084 45 H 6.338491 6.921564 8.607562 6.861645 4.845868 46 H 4.583617 5.064841 6.148622 4.728478 3.726967 47 H 8.289288 8.743607 10.415962 8.630007 6.866005 48 H 7.054984 7.381983 8.513979 7.065222 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796943 0.000000 19 C 1.383874 2.783067 7.992590 0.000000 20 C 2.756263 1.390731 8.135828 2.424668 0.000000 21 C 3.513241 4.145814 6.840039 4.232430 4.778906 22 C 6.655887 7.280905 1.367532 8.011367 8.551162 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900967 7.770097 1.475710 9.254452 9.142926 25 C 4.685401 4.171412 7.312132 5.296752 4.834348 26 C 9.124472 9.134615 2.509991 10.489726 10.501856 27 C 8.074420 7.529734 2.484106 9.380819 8.907810 28 C 10.313890 10.123479 3.780464 11.671818 11.503564 29 C 9.393284 8.695329 3.763727 10.681452 10.061738 30 C 10.435632 9.928691 4.269674 11.760289 11.305877 31 C 11.783407 11.148090 5.704807 13.093039 12.514803 32 H 2.751412 3.851868 4.310040 3.981769 4.822134 33 H 4.138311 4.472213 3.620808 5.461272 5.724146 34 H 2.923600 4.159667 4.700338 4.202384 5.157163 35 H 4.563385 3.834220 4.110419 5.585214 4.990096 36 H 3.374208 3.007341 5.356601 4.161287 3.855834 37 H 4.556245 4.632457 4.321513 5.524834 5.586079 38 H 3.997422 2.871703 4.913503 5.045309 4.186120 39 H 3.350879 1.082974 6.587721 3.866006 2.145301 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163298 8.902248 3.399921 1.083116 42 H 3.414575 4.632655 7.091801 4.060839 5.146090 43 H 7.573221 8.317964 2.212406 8.918450 9.575398 44 H 5.569863 4.710419 8.037826 6.064812 5.264557 45 H 9.262243 9.535606 2.740303 10.628134 10.875712 46 H 7.297644 6.559056 2.673466 8.561862 7.928759 47 H 11.253147 11.158426 4.654719 12.618738 12.536232 48 H 9.718706 8.766108 4.630887 10.953012 10.100185 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793293 8.844622 0.000000 24 C 7.844313 2.537825 9.783696 0.000000 25 C 2.091393 7.716370 5.337625 8.016573 0.000000 26 C 8.969997 3.031376 11.090905 1.400558 9.219858 27 C 7.913535 3.763519 9.722088 1.400302 7.724027 28 C 10.000711 4.411472 12.189545 2.421720 10.039169 29 C 9.061539 4.946480 10.952489 2.422072 8.679563 30 C 10.042874 5.207789 12.128152 2.794147 9.795109 31 C 11.275007 6.618962 13.399868 4.229302 10.875876 32 H 4.832799 4.220996 4.847039 5.694017 5.970498 33 H 3.238773 3.841942 6.110400 4.619034 3.884616 34 H 2.644441 4.520558 5.145935 5.959138 4.136297 35 H 6.343660 4.880920 5.734586 4.919090 6.513715 36 H 6.019743 5.791726 4.337009 6.413593 6.495828 37 H 6.910565 4.656842 5.955431 5.393350 7.551931 38 H 3.704340 5.656412 5.086935 5.589524 3.183998 39 H 4.594727 7.261939 3.369083 7.390184 4.181246 40 H 4.723397 8.516586 2.161418 9.974082 6.027772 41 H 5.582940 9.420936 2.144300 9.812198 5.307593 42 H 1.080323 6.936728 4.875474 8.215144 3.150750 43 H 7.627736 1.079889 9.814908 2.942626 8.520988 44 H 3.135670 8.553254 5.901004 8.606399 1.080418 45 H 9.185434 2.744338 11.344479 2.162238 9.660061 46 H 7.223776 4.025720 8.807941 2.146646 6.915078 47 H 10.900776 5.074520 13.184992 3.404343 11.001669 48 H 9.329026 5.884781 11.093798 3.405026 8.709174 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435156 32 H 6.803720 6.149686 8.073710 7.528157 8.391180 33 H 5.758946 4.830532 6.833894 6.069268 6.967609 34 H 7.025211 6.364686 8.232657 7.674880 8.519505 35 H 6.212866 4.763049 7.164335 5.943643 7.049487 36 H 7.669959 6.423692 8.739167 7.662432 8.737019 37 H 6.492289 5.654831 7.606794 6.901449 7.786372 38 H 6.948985 5.179121 7.790932 6.255673 7.490798 39 H 8.783228 6.971779 9.664330 8.044701 9.337171 40 H 11.151330 10.208025 12.382158 11.535921 12.559338 41 H 11.193950 9.449604 12.122882 10.524894 11.819756 42 H 9.272490 8.450325 10.385355 9.655910 10.560180 43 H 2.929248 4.299341 4.257650 5.300003 5.282694 44 H 9.813464 8.163297 10.525507 8.999758 10.154577 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282081 3.310852 0.000000 34 H 9.883862 2.593217 1.778188 0.000000 35 H 8.298824 3.058448 4.284855 4.731616 0.000000 36 H 10.024748 2.492395 4.744209 4.530217 1.775857 37 H 9.105247 2.474203 4.898339 4.856636 1.774408 38 H 8.657918 4.034870 2.573320 3.479222 3.482202 39 H 10.487589 4.308078 4.508501 4.616915 3.521154 40 H 13.918807 4.511537 6.141416 4.677857 6.460460 41 H 12.965110 5.798284 6.571215 6.156886 5.546316 42 H 11.840531 4.756658 3.631753 2.540475 6.742616 43 H 6.622569 5.156267 4.672185 5.294766 5.939027 44 H 11.140200 6.907517 4.774927 5.187968 7.120484 45 H 4.583583 6.827943 6.013138 7.077831 6.645043 46 H 4.597190 5.590493 4.285782 5.829819 3.961691 47 H 2.675920 8.947403 7.748252 9.090537 8.164344 48 H 2.675821 8.060429 6.520202 8.177993 6.189004 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980649 4.816085 0.000000 39 H 3.154555 4.693007 2.392692 0.000000 40 H 4.968636 6.177926 6.022877 4.948371 0.000000 41 H 4.521344 6.287876 4.732909 2.493788 4.298143 42 H 6.245754 7.043001 4.521811 5.253139 4.320221 43 H 6.830259 5.623417 6.644891 8.319732 9.356420 44 H 7.183602 8.308033 3.707796 4.555680 6.826788 45 H 7.949694 6.654868 7.500673 9.294879 11.201960 46 H 5.632521 5.100705 4.220722 5.945017 9.441382 47 H 9.706971 8.492637 8.837116 10.725126 13.291808 48 H 7.933008 7.349259 6.311264 8.010008 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040887 0.000000 43 H 10.464134 7.607833 0.000000 44 H 5.538060 4.166698 9.360857 0.000000 45 H 11.637428 9.366051 2.294992 10.335409 0.000000 46 H 8.426553 7.829821 4.766137 7.324230 4.295011 47 H 13.175861 11.238813 4.714292 11.498285 2.454709 48 H 10.460481 10.016935 6.315938 8.906178 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627083 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550814936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129670400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3060 1964. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000583 -0.000003512 -0.000002343 2 9 0.000000413 -0.000002297 -0.000000349 3 9 -0.000000345 0.000002051 0.000000517 4 8 -0.000000313 0.000001633 0.000000597 5 7 0.000000355 -0.000000875 0.000003525 6 7 0.000000094 -0.000000490 -0.000001650 7 7 -0.000000031 0.000000642 0.000004037 8 7 0.000000372 -0.000000872 0.000005721 9 7 -0.000000438 0.000001959 -0.000000588 10 6 0.000000021 0.000000155 0.000000145 11 6 0.000000016 -0.000000361 -0.000001814 12 6 0.000000284 -0.000001425 0.000001496 13 6 -0.000000062 0.000000684 0.000000205 14 6 -0.000000274 0.000001189 -0.000003121 15 6 0.000000191 -0.000001280 -0.000001872 16 6 0.000000043 -0.000000615 0.000000007 17 6 -0.000000429 0.000002468 0.000000601 18 6 0.000000219 -0.000001492 -0.000001829 19 6 0.000000006 -0.000000131 0.000000029 20 6 -0.000000542 0.000002901 0.000000733 21 6 0.000000191 -0.000001576 0.000004217 22 6 0.000000544 -0.000003306 -0.000002220 23 6 -0.000000246 0.000001630 0.000000410 24 6 0.000000099 -0.000000833 -0.000001604 25 6 -0.000000059 0.000000692 0.000005825 26 6 0.000000252 -0.000001817 -0.000002127 27 6 -0.000000203 0.000000904 -0.000000811 28 6 0.000000115 -0.000001119 -0.000001751 29 6 -0.000000350 0.000001607 -0.000000637 30 6 -0.000000181 0.000000608 -0.000001049 31 6 -0.000000044 0.000001411 -0.000000918 32 1 0.000000180 -0.000001431 -0.000002177 33 1 0.000000331 -0.000001510 0.000001630 34 1 0.000000482 -0.000002591 0.000001141 35 1 -0.000000451 0.000002208 -0.000002756 36 1 -0.000000396 0.000001777 -0.000003101 37 1 -0.000000226 0.000000707 -0.000004507 38 1 -0.000000305 0.000001828 0.000001963 39 1 -0.000000566 0.000003423 0.000000822 40 1 0.000000211 -0.000001158 -0.000000165 41 1 -0.000000730 0.000004278 0.000000994 42 1 0.000000612 -0.000002915 0.000003854 43 1 0.000000714 -0.000004441 -0.000002378 44 1 -0.000000131 0.000001642 0.000006724 45 1 0.000000502 -0.000003089 -0.000002671 46 1 -0.000000292 0.000001630 -0.000000496 47 1 0.000000292 -0.000001825 -0.000002206 48 1 -0.000000508 0.000002935 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000001844 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 0.000000066 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 92 135 DE= -1.18D-11 DEPred=-2.73D-11 R= 4.33D-01 Trust test= 4.33D-01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00315 0.00459 0.00541 0.00682 0.00737 Eigenvalues --- 0.00901 0.00927 0.01383 0.01534 0.01722 Eigenvalues --- 0.01828 0.01890 0.01962 0.02096 0.02107 Eigenvalues --- 0.02149 0.02167 0.02188 0.02201 0.02205 Eigenvalues --- 0.02211 0.02224 0.02229 0.02252 0.02272 Eigenvalues --- 0.02278 0.02285 0.02329 0.02486 0.02500 Eigenvalues --- 0.02562 0.02731 0.03058 0.03863 0.04004 Eigenvalues --- 0.05030 0.05329 0.05447 0.05600 0.05650 Eigenvalues --- 0.05700 0.06114 0.06464 0.06557 0.07254 Eigenvalues --- 0.07866 0.08194 0.08653 0.09342 0.12327 Eigenvalues --- 0.14661 0.15407 0.15667 0.15935 0.15974 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16024 Eigenvalues --- 0.16052 0.16119 0.16184 0.16556 0.17164 Eigenvalues --- 0.17898 0.19914 0.21986 0.22252 0.22387 Eigenvalues --- 0.22837 0.23143 0.23346 0.24082 0.24371 Eigenvalues --- 0.24413 0.24813 0.24935 0.25038 0.25443 Eigenvalues --- 0.25629 0.25834 0.26242 0.26848 0.27948 Eigenvalues --- 0.28994 0.29232 0.29970 0.31237 0.32263 Eigenvalues --- 0.32664 0.33011 0.34058 0.34516 0.34540 Eigenvalues --- 0.34635 0.34674 0.34810 0.35123 0.35183 Eigenvalues --- 0.35490 0.35497 0.35517 0.35637 0.35682 Eigenvalues --- 0.35776 0.35806 0.36015 0.36077 0.36304 Eigenvalues --- 0.36598 0.40778 0.41886 0.42173 0.42693 Eigenvalues --- 0.43135 0.43548 0.44613 0.45988 0.46461 Eigenvalues --- 0.46858 0.47007 0.47577 0.47794 0.48118 Eigenvalues --- 0.48303 0.49046 0.49612 0.50485 0.52210 Eigenvalues --- 0.52473 0.53506 0.55481 0.56473 0.61783 Eigenvalues --- 0.64547 0.65886 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.07513763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15133777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94487 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 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A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 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0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.780894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700279 2.596321 2 9 0 -3.549671 -1.001991 1.765911 3 9 0 -6.991687 -0.957339 -1.399750 4 8 0 -0.814809 0.237194 -1.265030 5 7 0 -2.120112 2.019269 0.700949 6 7 0 1.556024 -1.052328 0.249748 7 7 0 -1.849532 2.725940 -0.421244 8 7 0 -3.659722 3.572197 0.623243 9 7 0 8.633983 0.988761 -1.670974 10 6 0 -1.514324 -0.222077 -0.134160 11 6 0 -0.878579 -1.580392 0.289257 12 6 0 -1.368060 0.817722 1.004628 13 6 0 -2.998790 -0.433050 -0.467720 14 6 0 -0.819056 -2.561667 -0.885909 15 6 0 0.489750 -1.407749 0.897996 16 6 0 -3.943017 -0.807263 0.486950 17 6 0 -3.470910 -0.246525 -1.766919 18 6 0 2.659371 -0.983861 1.074632 19 6 0 -5.286039 -0.989770 0.207507 20 6 0 -4.810003 -0.418956 -2.100431 21 6 0 -3.204859 2.529807 1.300485 22 6 0 2.418024 -1.299657 2.383130 23 6 0 -5.695230 -0.787681 -1.101158 24 6 0 3.954495 -0.573919 0.498157 25 6 0 -2.799913 3.644702 -0.421999 26 6 0 5.152625 -0.726628 1.207191 27 6 0 3.991161 -0.017198 -0.786196 28 6 0 6.358182 -0.324337 0.655418 29 6 0 5.191294 0.386595 -1.349592 30 6 0 6.380413 0.235362 -0.627562 31 6 0 7.626701 0.651730 -1.204690 32 1 0 -1.529843 -1.997164 1.062283 33 1 0 -0.314037 1.082027 1.108805 34 1 0 -1.736532 0.429496 1.952999 35 1 0 -0.160763 -2.178910 -1.666580 36 1 0 -1.815331 -2.714726 -1.307451 37 1 0 -0.436298 -3.526744 -0.545889 38 1 0 -1.013354 1.183860 -1.365576 39 1 0 -2.758254 0.035210 -2.532151 40 1 0 -5.982877 -1.277157 0.984363 41 1 0 -5.163838 -0.271722 -3.113478 42 1 0 -3.614379 2.120732 2.212652 43 1 0 3.102972 -1.306427 3.217972 44 1 0 -2.867339 4.390624 -1.200688 45 1 0 5.153008 -1.173972 2.194853 46 1 0 3.064990 0.097165 -1.336650 47 1 0 7.281075 -0.447380 1.210481 48 1 0 5.211051 0.819290 -2.343363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599493 4.266339 6.292764 0.000000 5 N 5.073804 3.507961 6.083204 2.957140 0.000000 6 N 2.560102 5.326294 8.705931 3.094878 4.811680 7 N 5.960351 4.644523 6.400451 2.824267 1.353484 8 N 7.159480 4.716036 5.975883 4.772981 2.188155 9 N 9.347891 12.814707 15.748728 9.487324 11.060675 10 C 3.850938 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106410 6.372678 2.392382 3.829941 12 C 3.663052 2.941144 6.368442 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855124 14 C 3.920821 4.113514 6.398380 2.824425 5.019545 15 C 1.744963 4.151487 7.839286 3.014365 4.312152 16 C 5.234456 1.352176 3.588390 3.734436 3.370172 17 C 6.251613 3.613560 3.610532 2.746042 3.612320 18 C 2.534284 6.247432 9.963242 4.362903 5.657020 19 C 6.542924 2.333184 2.343834 4.864741 4.395554 20 C 7.400456 4.108158 2.353839 4.134005 4.585650 21 C 5.943214 3.578982 5.813047 4.189305 1.340436 22 C 1.715500 6.006909 10.147415 5.110988 5.868532 23 C 7.498079 3.587400 1.341171 4.989563 4.889584 24 C 3.981526 7.622530 11.116113 5.149077 6.608070 25 C 7.097745 5.190457 6.301249 4.032672 2.089301 26 C 4.705410 8.724560 12.423110 6.530781 7.790309 27 C 4.969013 8.021672 11.040075 4.836460 6.611086 28 C 6.079411 9.992895 13.521960 7.446827 8.796364 29 C 6.287241 9.382910 12.256985 6.008556 7.767045 30 C 6.759311 10.289137 13.447374 7.223406 8.786705 31 C 8.190315 11.682061 14.707971 8.451898 10.025067 32 H 2.775153 2.359060 6.080672 3.304544 4.075623 33 H 3.333963 3.904388 7.419088 2.568970 2.075253 34 H 3.346738 2.317678 6.385991 3.352949 2.059645 35 H 4.388158 4.965061 6.944419 2.535070 5.202782 36 H 4.787445 3.922620 5.467320 3.117158 5.151433 37 H 3.827442 4.627299 7.092535 3.850671 5.928583 38 H 5.212733 4.584437 6.350304 0.972474 2.488643 39 H 6.458861 4.491710 4.493266 2.328813 3.846641 40 H 6.949311 2.570413 2.608443 5.836262 5.086030 41 H 8.353296 5.191075 2.597685 4.752873 5.390989 42 H 5.823605 3.155181 5.824961 4.845573 2.127998 43 H 2.452356 6.816072 11.106186 6.150536 6.684030 44 H 8.043655 6.192462 6.756521 4.633357 3.130160 45 H 4.439002 8.714941 12.667348 7.041095 8.082499 46 H 4.898498 7.388354 10.112008 3.882986 5.893350 47 H 6.779918 10.859151 14.518440 8.493535 9.732743 48 H 7.108318 9.846494 12.367442 6.149198 8.028308 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980669 2.254749 0.000000 9 N 7.612669 10.699706 12.769994 0.000000 10 C 3.203707 2.980870 4.424128 10.335186 0.000000 11 C 2.491527 4.471248 5.864765 10.046487 1.558355 12 C 3.552070 2.430273 3.603373 10.355143 1.549004 13 C 4.652376 3.361871 4.203455 11.780950 1.536038 14 C 3.034605 5.407087 6.926125 10.128268 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509607 4.206070 4.390729 12.886554 2.574252 17 C 5.475977 3.643523 4.509009 12.168138 2.548476 18 C 1.379310 6.027477 7.803355 6.864807 4.411487 19 C 6.842480 5.100138 4.860996 14.184862 3.864185 20 C 6.815482 4.634051 4.966976 13.524306 3.842718 21 C 6.049938 2.199939 1.323682 12.302950 3.533975 22 C 2.314203 6.502460 7.985684 7.766000 4.791794 23 C 7.380764 5.253305 5.111300 14.450149 4.328392 24 C 2.458302 6.739518 8.670768 5.389314 5.516484 25 C 6.441081 1.321873 1.355381 11.804573 4.085042 26 C 3.736083 7.975101 9.822339 4.831795 6.819237 27 C 2.841578 6.463103 8.567747 4.832244 5.547746 28 C 4.873937 8.822129 10.749065 3.509358 7.912663 29 C 4.224166 7.477138 9.611484 3.509701 6.842007 30 C 5.069768 8.601020 10.653792 2.595168 7.923356 31 C 6.470883 9.732170 11.800585 1.160012 9.244885 32 H 3.327988 4.960924 5.978872 10.940284 2.140712 33 H 2.964891 2.720524 4.198848 9.370322 2.164795 34 H 3.992217 3.305066 3.917075 10.999707 2.197762 35 H 2.808710 5.334825 7.110642 9.347819 2.830130 36 H 4.068719 5.512475 6.830428 11.092166 2.771375 37 H 3.274923 6.411617 7.883673 10.194391 3.500355 38 H 3.769816 1.992227 4.082011 9.654141 1.934946 39 H 5.247352 3.538606 4.824876 11.464465 2.713655 40 H 7.577944 5.923265 5.389220 15.027901 4.725702 41 H 7.554944 5.217157 5.567868 13.930165 4.711449 42 H 6.376079 3.227751 2.152911 12.899081 3.925113 43 H 3.356780 7.350591 8.733134 7.730573 5.807928 44 H 7.162097 2.101104 2.150446 12.003094 4.923936 45 H 4.091030 8.431420 10.132141 5.633757 7.126269 46 H 2.472847 5.648093 7.819129 5.649814 4.745315 47 H 5.836538 9.803085 11.670599 3.492226 8.900441 48 H 4.856583 7.561858 9.750378 3.492462 7.155116 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166637 3.088522 1.393913 3.836900 4.492100 17 C 3.567526 3.638142 1.394850 3.628827 4.912947 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447608 4.387822 2.448954 4.860078 5.831914 20 C 4.745064 4.797680 2.438531 4.689768 6.168927 21 C 4.829896 2.528359 3.456521 6.032867 5.414470 22 C 3.915445 4.551702 6.182252 4.770532 2.436298 23 C 5.075606 5.073072 2.792453 5.193307 6.529555 24 C 4.941178 5.524742 7.021463 5.352903 3.586029 25 C 5.612398 3.475239 4.082855 6.531311 6.171834 26 C 6.160108 6.704132 8.326889 6.588581 4.722492 27 C 5.226332 5.711865 7.009549 5.442651 4.126744 28 C 7.354078 7.817996 9.424764 7.674248 5.972530 29 C 6.587733 6.982360 8.278103 6.710555 5.511428 30 C 7.538600 7.939901 9.404349 7.728032 6.302940 31 C 8.919307 9.263605 10.706117 9.042033 7.720027 32 H 1.093349 2.820120 2.635368 2.149264 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624785 34 H 2.746592 1.088989 2.863069 4.224715 3.073245 35 H 2.167668 4.191983 3.541143 1.090550 2.755885 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726263 38 H 3.224550 2.424406 2.713393 3.781112 3.754933 39 H 3.755488 3.879919 2.130493 3.635158 4.939390 40 H 5.160328 5.068083 3.424301 5.640296 6.474521 41 H 5.626248 5.705577 3.422498 5.392869 7.024638 42 H 4.988223 2.864107 3.753019 6.272143 5.569774 43 H 4.950271 5.422272 7.181826 5.813757 3.495924 44 H 6.467467 4.458351 4.880815 7.254578 7.021087 45 H 6.338495 6.921547 8.607559 6.861657 4.845871 46 H 4.583613 5.064852 6.148626 4.728464 3.726965 47 H 8.289290 8.743592 10.415959 8.630016 6.866007 48 H 7.054981 7.381989 8.513982 7.065213 6.144656 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796942 0.000000 19 C 1.383873 2.783067 7.992589 0.000000 20 C 2.756263 1.390731 8.135827 2.424668 0.000000 21 C 3.513226 4.145814 6.840034 4.232414 4.778904 22 C 6.655884 7.280902 1.367532 8.011365 8.551159 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900967 7.770096 1.475711 9.254452 9.142926 25 C 4.685389 4.171414 7.312133 5.296737 4.834347 26 C 9.124470 9.134614 2.509991 10.489724 10.501855 27 C 8.074422 7.529735 2.484106 9.380820 8.907812 28 C 10.313888 10.123478 3.780464 11.671817 11.503564 29 C 9.393286 8.695331 3.763727 10.681453 10.061739 30 C 10.435632 9.928692 4.269675 11.760289 11.305878 31 C 11.783407 11.148091 5.704808 13.093039 12.514804 32 H 2.751414 3.851864 4.310041 3.981770 4.822131 33 H 4.138311 4.472213 3.620803 5.461271 5.724147 34 H 2.923602 4.159671 4.700327 4.202387 5.157169 35 H 4.563393 3.834221 4.110418 5.585223 4.990100 36 H 3.374216 3.007335 5.356601 4.161296 3.855830 37 H 4.556250 4.632453 4.321518 5.524838 5.586075 38 H 3.997418 2.871700 4.913505 5.045304 4.186117 39 H 3.350879 1.082974 6.587720 3.866006 2.145302 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163298 8.902247 3.399921 1.083116 42 H 3.414558 4.632654 7.091793 4.060822 5.146088 43 H 7.573217 8.317960 2.212406 8.918447 9.575395 44 H 5.569851 4.710422 8.037829 6.064797 5.264555 45 H 9.262239 9.535604 2.740303 10.628131 10.875711 46 H 7.297648 6.559058 2.673466 8.561865 7.928761 47 H 11.253144 11.158424 4.654719 12.618736 12.536232 48 H 9.718709 8.766111 4.630887 10.953015 10.100187 21 22 23 24 25 21 C 0.000000 22 C 6.888667 0.000000 23 C 4.793284 8.844619 0.000000 24 C 7.844310 2.537826 9.783696 0.000000 25 C 2.091393 7.716366 5.337615 8.016576 0.000000 26 C 8.969984 3.031375 11.090905 1.400558 9.219851 27 C 7.913544 3.763521 9.722090 1.400302 7.724043 28 C 10.000700 4.411471 12.189544 2.421720 10.039163 29 C 9.061548 4.946482 10.952491 2.422072 8.679579 30 C 10.042872 5.207790 12.128152 2.794147 9.795113 31 C 11.275006 6.618963 13.399869 4.229302 10.875880 32 H 4.832793 4.220996 4.847038 5.694017 5.970496 33 H 3.238775 3.841936 6.110400 4.619027 3.884617 34 H 2.644440 4.520544 5.145939 5.959127 4.136296 35 H 6.343659 4.880920 5.734593 4.919088 6.513720 36 H 6.019738 5.791728 4.337012 6.413593 6.495825 37 H 6.910560 4.656848 5.955431 5.393355 7.551931 38 H 3.704342 5.656413 5.086930 5.589527 3.184003 39 H 4.594732 7.261936 3.369083 7.390184 4.181256 40 H 4.723377 8.516584 2.161418 9.974082 6.027753 41 H 5.582941 9.420933 2.144300 9.812198 5.307596 42 H 1.080323 6.936715 4.875464 8.215138 3.150750 43 H 7.627725 1.079889 9.814905 2.942627 8.520982 44 H 3.135670 8.553252 5.900993 8.606404 1.080418 45 H 9.185413 2.744336 11.344478 2.162238 9.660046 46 H 7.223797 4.025722 8.807944 2.146646 6.915106 47 H 10.900759 5.074519 13.184991 3.404343 11.001657 48 H 9.329043 5.884783 11.093800 3.405026 8.709199 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803722 6.149685 8.073712 7.528156 8.391180 33 H 5.758932 4.830534 6.833880 6.069268 6.967602 34 H 7.025193 6.364684 8.232641 7.674876 8.519494 35 H 6.212871 4.763039 7.164339 5.943635 7.049486 36 H 7.669965 6.423684 8.739172 7.662425 8.737019 37 H 6.492303 5.654826 7.606807 6.901446 7.786377 38 H 6.948984 5.179130 7.790931 6.255681 7.490801 39 H 8.783227 6.971780 9.664330 8.044702 9.337171 40 H 11.151329 10.208027 12.382157 11.535923 12.559338 41 H 11.193950 9.449605 12.122882 10.524896 11.819757 42 H 9.272474 8.450331 10.385341 9.655915 10.560176 43 H 2.929246 4.299344 4.257649 5.300005 5.282695 44 H 9.813459 8.163316 10.525503 8.999777 10.154585 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282073 3.310855 0.000000 34 H 9.883852 2.593217 1.778188 0.000000 35 H 8.298822 3.058448 4.284853 4.731615 0.000000 36 H 10.024747 2.492396 4.744208 4.530218 1.775857 37 H 9.105252 2.474202 4.898340 4.856634 1.774408 38 H 8.657921 4.034870 2.573320 3.479223 3.482203 39 H 10.487590 4.308073 4.508501 4.616920 3.521151 40 H 13.918807 4.511540 6.141416 4.677859 6.460470 41 H 12.965112 5.798280 6.571216 6.156892 5.546318 42 H 11.840527 4.756649 3.631756 2.540475 6.742613 43 H 6.622570 5.156267 4.672178 5.294751 5.939027 44 H 11.140208 6.907515 4.774927 5.187967 7.120491 45 H 4.583583 6.827947 6.013119 7.077808 6.645052 46 H 4.597190 5.590491 4.285794 5.829824 3.961673 47 H 2.675920 8.947406 7.748235 9.090516 8.164351 48 H 2.675821 8.060428 6.520207 8.177994 6.188992 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816085 0.000000 39 H 3.154543 4.692999 2.392691 0.000000 40 H 4.968647 6.177933 6.022872 4.948371 0.000000 41 H 4.521338 6.287871 4.732906 2.493788 4.298143 42 H 6.245747 7.042993 4.521811 5.253142 4.320200 43 H 6.830262 5.623424 6.644892 8.319729 9.356416 44 H 7.183600 8.308035 3.707801 4.555691 6.826769 45 H 7.949705 6.654889 7.500669 9.294878 11.201958 46 H 5.632506 5.100690 4.220738 5.945018 9.441386 47 H 9.706979 8.492654 8.837113 10.725126 13.291805 48 H 7.932996 7.349250 6.311275 8.010010 11.864775 41 42 43 44 45 41 H 0.000000 42 H 6.040887 0.000000 43 H 10.464131 7.607819 0.000000 44 H 5.538063 4.166697 9.360853 0.000000 45 H 11.637428 9.366028 2.294986 10.335395 0.000000 46 H 8.426554 7.829837 4.766140 7.324262 4.295011 47 H 13.175862 11.238793 4.714289 11.498275 2.454708 48 H 10.460483 10.016948 6.315942 8.906207 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627083 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554918003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133773159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2453 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3339 2794. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000615 -0.000003606 -0.000002375 2 9 0.000000421 -0.000002333 -0.000000367 3 9 -0.000000433 0.000002041 0.000000472 4 8 -0.000000289 0.000001821 0.000000601 5 7 0.000000147 -0.000000895 0.000003238 6 7 -0.000000014 -0.000000430 -0.000001674 7 7 -0.000000034 0.000000537 0.000004350 8 7 0.000000203 -0.000000616 0.000005778 9 7 -0.000000347 0.000001923 -0.000000617 10 6 -0.000000081 0.000000189 0.000000289 11 6 0.000000022 -0.000000355 -0.000001816 12 6 0.000000254 -0.000001347 0.000001503 13 6 -0.000000146 0.000000653 0.000000356 14 6 -0.000000289 0.000001190 -0.000003090 15 6 0.000000178 -0.000001178 -0.000001874 16 6 0.000000235 -0.000000533 -0.000000106 17 6 -0.000000455 0.000002472 0.000000591 18 6 0.000000313 -0.000001572 -0.000001760 19 6 -0.000000118 -0.000000209 -0.000000066 20 6 -0.000000487 0.000002960 0.000000698 21 6 0.000000595 -0.000001811 0.000004333 22 6 0.000000521 -0.000003268 -0.000002225 23 6 -0.000000157 0.000001573 0.000000544 24 6 0.000000091 -0.000000823 -0.000001612 25 6 0.000000070 0.000000511 0.000005572 26 6 0.000000266 -0.000001854 -0.000002143 27 6 -0.000000199 0.000000963 -0.000000764 28 6 0.000000163 -0.000001123 -0.000001985 29 6 -0.000000221 0.000001692 -0.000000542 30 6 -0.000000072 0.000000605 -0.000001064 31 6 -0.000000365 0.000001370 -0.000000795 32 1 0.000000217 -0.000001453 -0.000002180 33 1 0.000000275 -0.000001513 0.000001623 34 1 0.000000491 -0.000002595 0.000001119 35 1 -0.000000460 0.000002205 -0.000002771 36 1 -0.000000387 0.000001761 -0.000003097 37 1 -0.000000208 0.000000702 -0.000004519 38 1 -0.000000209 0.000001809 0.000001929 39 1 -0.000000623 0.000003478 0.000000848 40 1 0.000000239 -0.000001204 -0.000000154 41 1 -0.000000745 0.000004315 0.000000998 42 1 0.000000567 -0.000002892 0.000003852 43 1 0.000000738 -0.000004450 -0.000002378 44 1 -0.000000186 0.000001681 0.000006679 45 1 0.000000506 -0.000003205 -0.000002692 46 1 -0.000000332 0.000001743 -0.000000471 47 1 0.000000277 -0.000001950 -0.000002248 48 1 -0.000000544 0.000003021 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006679 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000126 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 92 136 DE= 2.00D-11 DEPred=-8.78D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00241 0.00334 0.00480 0.00670 0.00736 Eigenvalues --- 0.00892 0.00942 0.01384 0.01537 0.01725 Eigenvalues --- 0.01866 0.01893 0.01964 0.02095 0.02107 Eigenvalues --- 0.02149 0.02166 0.02184 0.02200 0.02204 Eigenvalues --- 0.02211 0.02224 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02331 0.02484 0.02503 Eigenvalues --- 0.02572 0.02733 0.03219 0.03765 0.03990 Eigenvalues --- 0.05034 0.05339 0.05414 0.05603 0.05682 Eigenvalues --- 0.05707 0.06087 0.06467 0.06557 0.07242 Eigenvalues --- 0.07894 0.08176 0.08783 0.09344 0.12331 Eigenvalues --- 0.14655 0.15432 0.15766 0.15937 0.15976 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16051 0.16136 0.16186 0.16557 0.17160 Eigenvalues --- 0.18054 0.19967 0.21948 0.22003 0.22328 Eigenvalues --- 0.22843 0.23085 0.23395 0.24084 0.24235 Eigenvalues --- 0.24605 0.24822 0.24993 0.25030 0.25468 Eigenvalues --- 0.25581 0.25868 0.26274 0.26977 0.28040 Eigenvalues --- 0.29038 0.29227 0.29940 0.31317 0.32336 Eigenvalues --- 0.32635 0.33023 0.34203 0.34515 0.34540 Eigenvalues --- 0.34619 0.34675 0.34803 0.35090 0.35176 Eigenvalues --- 0.35489 0.35495 0.35526 0.35638 0.35696 Eigenvalues --- 0.35798 0.35862 0.36017 0.36082 0.36304 Eigenvalues --- 0.36668 0.40982 0.41811 0.42200 0.42710 Eigenvalues --- 0.43119 0.43564 0.44879 0.45986 0.46469 Eigenvalues --- 0.46870 0.47323 0.47605 0.47790 0.48119 Eigenvalues --- 0.48706 0.49051 0.49952 0.50482 0.52339 Eigenvalues --- 0.53005 0.53522 0.55657 0.56567 0.62017 Eigenvalues --- 0.64855 0.66116 1.29547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.13544014D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26734 0.73266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94487 0.00000 -0.00000 0.00000 -0.00000 2.94487 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 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-3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.640221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700280 2.596322 2 9 0 -3.549668 -1.001997 1.765911 3 9 0 -6.991689 -0.957343 -1.399744 4 8 0 -0.814811 0.237191 -1.265032 5 7 0 -2.120111 2.019269 0.700943 6 7 0 1.556024 -1.052327 0.249749 7 7 0 -1.849530 2.725938 -0.421253 8 7 0 -3.659716 3.572203 0.623235 9 7 0 8.633983 0.988764 -1.670971 10 6 0 -1.514324 -0.222078 -0.134161 11 6 0 -0.878580 -1.580392 0.289258 12 6 0 -1.368061 0.817722 1.004625 13 6 0 -2.998791 -0.433052 -0.467719 14 6 0 -0.819057 -2.561669 -0.885907 15 6 0 0.489750 -1.407749 0.897997 16 6 0 -3.943016 -0.807268 0.486951 17 6 0 -3.470913 -0.246525 -1.766918 18 6 0 2.659371 -0.983860 1.074633 19 6 0 -5.286039 -0.989775 0.207510 20 6 0 -4.810006 -0.418957 -2.100428 21 6 0 -3.204856 2.529813 1.300479 22 6 0 2.418024 -1.299657 2.383130 23 6 0 -5.695232 -0.787685 -1.101154 24 6 0 3.954495 -0.573918 0.498159 25 6 0 -2.799908 3.644703 -0.422009 26 6 0 5.152626 -0.726641 1.207186 27 6 0 3.991159 -0.017183 -0.786189 28 6 0 6.358183 -0.324349 0.655414 29 6 0 5.191292 0.386611 -1.349584 30 6 0 6.380413 0.235365 -0.627560 31 6 0 7.626701 0.651733 -1.204687 32 1 0 -1.529843 -1.997163 1.062285 33 1 0 -0.314037 1.082027 1.108803 34 1 0 -1.736534 0.429499 1.952997 35 1 0 -0.160764 -2.178912 -1.666578 36 1 0 -1.815332 -2.714730 -1.307448 37 1 0 -0.436297 -3.526746 -0.545886 38 1 0 -1.013353 1.183858 -1.365578 39 1 0 -2.758259 0.035213 -2.532149 40 1 0 -5.982875 -1.277164 0.984367 41 1 0 -5.163843 -0.271721 -3.113474 42 1 0 -3.614377 2.120742 2.212647 43 1 0 3.102973 -1.306428 3.217973 44 1 0 -2.867333 4.390623 -1.200699 45 1 0 5.153010 -1.173996 2.194843 46 1 0 3.064987 0.097191 -1.336638 47 1 0 7.281077 -0.447403 1.210472 48 1 0 5.211048 0.819317 -2.343350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599495 4.266339 6.292764 0.000000 5 N 5.073807 3.507968 6.083205 2.957139 0.000000 6 N 2.560102 5.326291 8.705931 3.094879 4.811678 7 N 5.960353 4.644529 6.400453 2.824264 1.353484 8 N 7.159484 4.716049 5.975891 4.772980 2.188155 9 N 9.347891 12.814704 15.748730 9.487326 11.060671 10 C 3.850939 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106406 6.372678 2.392383 3.829941 12 C 3.663056 2.941147 6.368441 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855124 14 C 3.920820 4.113509 6.398381 2.824424 5.019545 15 C 1.744963 4.151483 7.839286 3.014366 4.312152 16 C 5.234454 1.352176 3.588391 3.734436 3.370176 17 C 6.251615 3.613560 3.610532 2.746043 3.612316 18 C 2.534284 6.247428 9.963242 4.362904 5.657020 19 C 6.542923 2.333184 2.343834 4.864741 4.395557 20 C 7.400457 4.108158 2.353839 4.134005 4.585647 21 C 5.943218 3.578995 5.813051 4.189305 1.340436 22 C 1.715500 6.006906 10.147414 5.110990 5.868534 23 C 7.498078 3.587400 1.341171 4.989563 4.889585 24 C 3.981525 7.622527 11.116114 5.149079 6.608069 25 C 7.097748 5.190467 6.301255 4.032671 2.089301 26 C 4.705410 8.724558 12.423111 6.530783 7.790315 27 C 4.969012 8.021667 11.040077 4.836459 6.611075 28 C 6.079411 9.992894 13.521961 7.446830 8.796367 29 C 6.287241 9.382906 12.256987 6.008555 7.767035 30 C 6.759311 10.289134 13.447376 7.223407 8.786702 31 C 8.190315 11.682059 14.707973 8.451899 10.025064 32 H 2.775152 2.359055 6.080672 3.304545 4.075625 33 H 3.333966 3.904389 7.419088 2.568971 2.075253 34 H 3.346743 2.317679 6.385988 3.352949 2.059645 35 H 4.388158 4.965056 6.944419 2.535069 5.202781 36 H 4.787444 3.922615 5.467320 3.117159 5.151434 37 H 3.827439 4.627294 7.092536 3.850671 5.928583 38 H 5.212734 4.584439 6.350307 0.972474 2.488642 39 H 6.458863 4.491710 4.493266 2.328814 3.846635 40 H 6.949307 2.570413 2.608444 5.836263 5.086035 41 H 8.353298 5.191075 2.597685 4.752874 5.390985 42 H 5.823610 3.155195 5.824965 4.845574 2.127998 43 H 2.452357 6.816069 11.106185 6.150538 6.684033 44 H 8.043657 6.192472 6.756528 4.633355 3.130160 45 H 4.439002 8.714940 12.667348 7.041099 8.082510 46 H 4.898498 7.388348 10.112010 3.882983 5.893331 47 H 6.779918 10.859150 14.518441 8.493538 9.732750 48 H 7.108318 9.846490 12.367445 6.149196 8.028293 6 7 8 9 10 6 N 0.000000 7 N 5.130626 0.000000 8 N 6.980667 2.254749 0.000000 9 N 7.612669 10.699701 12.769987 0.000000 10 C 3.203707 2.980870 4.424129 10.335186 0.000000 11 C 2.491527 4.471247 5.864767 10.046487 1.558355 12 C 3.552069 2.430273 3.603374 10.355141 1.549003 13 C 4.652376 3.361871 4.203459 11.780951 1.536038 14 C 3.034606 5.407085 6.926127 10.128270 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509606 4.206074 4.390739 12.886554 2.574251 17 C 5.475979 3.643520 4.509008 12.168141 2.548476 18 C 1.379310 6.027475 7.803353 6.864807 4.411488 19 C 6.842478 5.100143 4.861007 14.184862 3.864185 20 C 6.815484 4.634049 4.966977 13.524310 3.842718 21 C 6.049937 2.199939 1.323682 12.302945 3.533977 22 C 2.314203 6.502461 7.985686 7.766000 4.791795 23 C 7.380764 5.253307 5.111307 14.450151 4.328392 24 C 2.458302 6.739515 8.670765 5.389314 5.516484 25 C 6.441078 1.321873 1.355381 11.804566 4.085043 26 C 3.736082 7.975105 9.822343 4.831796 6.819239 27 C 2.841580 6.463090 8.567733 4.832244 5.547745 28 C 4.873936 8.822131 10.749067 3.509358 7.912664 29 C 4.224166 7.477126 9.611469 3.509701 6.842006 30 C 5.069768 8.601015 10.653786 2.595168 7.923356 31 C 6.470883 9.732165 11.800578 1.160012 9.244886 32 H 3.327988 4.960924 5.978876 10.940284 2.140712 33 H 2.964889 2.720524 4.198847 9.370321 2.164795 34 H 3.992217 3.305066 3.917076 10.999707 2.197761 35 H 2.808712 5.334822 7.110642 9.347822 2.830129 36 H 4.068720 5.512475 6.830432 11.092169 2.771375 37 H 3.274923 6.411615 7.883676 10.194391 3.500355 38 H 3.769814 1.992224 4.082010 9.654140 1.934946 39 H 5.247355 3.538598 4.824870 11.464470 2.713655 40 H 7.577942 5.923271 5.389235 15.027900 4.725702 41 H 7.554947 5.217153 5.567866 13.930170 4.711450 42 H 6.376079 3.227751 2.152911 12.899077 3.925116 43 H 3.356780 7.350593 8.733135 7.730572 5.807929 44 H 7.162094 2.101104 2.150446 12.003086 4.923936 45 H 4.091028 8.431430 10.132151 5.633757 7.126272 46 H 2.472850 5.648071 7.819107 5.649814 4.745311 47 H 5.836537 9.803091 11.670605 3.492226 8.900444 48 H 4.856585 7.561839 9.750356 3.492462 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900957 3.871064 2.495359 0.000000 16 C 3.166635 3.088523 1.393913 3.836898 4.492099 17 C 3.567527 3.638140 1.394850 3.628831 4.912948 18 C 3.672840 4.412574 5.890419 4.293326 2.217687 19 C 4.447607 4.387823 2.448954 4.860076 5.831913 20 C 4.745065 4.797678 2.438531 4.689771 6.168928 21 C 4.829898 2.528359 3.456524 6.032869 5.414471 22 C 3.915445 4.551705 6.182252 4.770531 2.436298 23 C 5.075606 5.073071 2.792453 5.193307 6.529555 24 C 4.941178 5.524742 7.021463 5.352904 3.586029 25 C 5.612399 3.475239 4.082858 6.531311 6.171834 26 C 6.160107 6.704136 8.326890 6.588578 4.722491 27 C 5.226334 5.711858 7.009549 5.442658 4.126745 28 C 7.354077 7.818000 9.424766 7.674245 5.972529 29 C 6.587734 6.982354 8.278103 6.710561 5.511428 30 C 7.538600 7.939900 9.404350 7.728033 6.302940 31 C 8.919307 9.263603 10.706118 9.042034 7.720027 32 H 1.093349 2.820121 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624785 34 H 2.746593 1.088989 2.863067 4.224716 3.073247 35 H 2.167668 4.191982 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781112 3.754932 39 H 3.755491 3.879916 2.130493 3.635164 4.939393 40 H 5.160325 5.068084 3.424301 5.640292 6.474518 41 H 5.626250 5.705575 3.422498 5.392874 7.024640 42 H 4.988227 2.864107 3.753022 6.272147 5.569776 43 H 4.950271 5.422274 7.181827 5.813757 3.495924 44 H 6.467467 4.458351 4.880818 7.254578 7.021086 45 H 6.338492 6.921555 8.607561 6.861649 4.845869 46 H 4.583616 5.064839 6.148624 4.728476 3.726967 47 H 8.289288 8.743598 10.415960 8.630011 6.866006 48 H 7.054984 7.381979 8.513981 7.065222 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796944 0.000000 19 C 1.383874 2.783067 7.992588 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513234 4.145813 6.840033 4.232423 4.778903 22 C 6.655883 7.280904 1.367532 8.011363 8.551161 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900965 7.770099 1.475710 9.254451 9.142928 25 C 4.685397 4.171412 7.312131 5.296746 4.834347 26 C 9.124469 9.134617 2.509991 10.489724 10.501857 27 C 8.074420 7.529737 2.484106 9.380819 8.907814 28 C 10.313888 10.123481 3.780464 11.671816 11.503567 29 C 9.393284 8.695333 3.763727 10.681452 10.061742 30 C 10.435631 9.928694 4.269675 11.760289 11.305881 31 C 11.783406 11.148094 5.704807 13.093039 12.514807 32 H 2.751411 3.851866 4.310040 3.981768 4.822132 33 H 4.138311 4.472212 3.620803 5.461272 5.724146 34 H 2.923601 4.159668 4.700329 4.202386 5.157165 35 H 4.563390 3.834224 4.110420 5.585221 4.990102 36 H 3.374214 3.007340 5.356602 4.161294 3.855835 37 H 4.556248 4.632457 4.321516 5.524837 5.586079 38 H 3.997421 2.871701 4.913505 5.045307 4.186119 39 H 3.350879 1.082974 6.587723 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902250 3.399921 1.083116 42 H 3.414567 4.632653 7.091794 4.060831 5.146087 43 H 7.573216 8.317962 2.212406 8.918445 9.575396 44 H 5.569859 4.710420 8.037827 6.064806 5.264556 45 H 9.262239 9.535607 2.740303 10.628131 10.875712 46 H 7.297645 6.559060 2.673466 8.561864 7.928763 47 H 11.253144 11.158427 4.654719 12.618736 12.536234 48 H 9.718707 8.766113 4.630887 10.953014 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888669 0.000000 23 C 4.793288 8.844619 0.000000 24 C 7.844307 2.537825 9.783697 0.000000 25 C 2.091393 7.716367 5.337621 8.016572 0.000000 26 C 8.969988 3.031376 11.090905 1.400558 9.219854 27 C 7.913532 3.763519 9.722091 1.400302 7.724029 28 C 10.000703 4.411471 12.189545 2.421720 10.039165 29 C 9.061536 4.946480 10.952492 2.422072 8.679564 30 C 10.042868 5.207789 12.128154 2.794147 9.795107 31 C 11.275001 6.618963 13.399870 4.229302 10.875873 32 H 4.832796 4.220996 4.847037 5.694017 5.970498 33 H 3.238774 3.841938 6.110400 4.619026 3.884617 34 H 2.644441 4.520548 5.145936 5.959128 4.136296 35 H 6.343660 4.880920 5.734592 4.919091 6.513718 36 H 6.019741 5.791727 4.337013 6.413594 6.495827 37 H 6.910563 4.656845 5.955433 5.393354 7.551932 38 H 3.704341 5.656413 5.086933 5.589526 3.184001 39 H 4.594727 7.261939 3.369083 7.390187 4.181249 40 H 4.723388 8.516581 2.161418 9.974080 6.027765 41 H 5.582938 9.420935 2.144300 9.812201 5.307593 42 H 1.080323 6.936718 4.875468 8.215137 3.150750 43 H 7.627727 1.079889 9.814905 2.942626 8.520983 44 H 3.135670 8.553252 5.900999 8.606399 1.080418 45 H 9.185424 2.744338 11.344478 2.162238 9.660056 46 H 7.223777 4.025720 8.807945 2.146646 6.915083 47 H 10.900766 5.074519 13.184992 3.404343 11.001663 48 H 9.329025 5.884781 11.093802 3.405026 8.709177 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803721 6.149686 8.073711 7.528157 8.391180 33 H 5.758938 4.830525 6.833884 6.069260 6.967600 34 H 7.025199 6.364678 8.232645 7.674871 8.519494 35 H 6.212868 4.763048 7.164337 5.943644 7.049489 36 H 7.669962 6.423691 8.739170 7.662432 8.737021 37 H 6.492295 5.654833 7.606801 6.901452 7.786377 38 H 6.948987 5.179124 7.790933 6.255675 7.490800 39 H 8.783231 6.971784 9.664334 8.044706 9.337175 40 H 11.151327 10.208025 12.382155 11.535921 12.559337 41 H 11.193953 9.449609 12.122886 10.524900 11.819761 42 H 9.272479 8.450320 10.385345 9.655905 10.560172 43 H 2.929248 4.299341 4.257649 5.300003 5.282694 44 H 9.813462 8.163301 10.525505 8.999761 10.154578 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282071 3.310855 0.000000 34 H 9.883851 2.593218 1.778188 0.000000 35 H 8.298826 3.058448 4.284852 4.731615 0.000000 36 H 10.024750 2.492396 4.744208 4.530218 1.775857 37 H 9.105253 2.474203 4.898339 4.856635 1.774408 38 H 8.657919 4.034870 2.573320 3.479222 3.482202 39 H 10.487594 4.308075 4.508500 4.616917 3.521156 40 H 13.918806 4.511537 6.141416 4.677858 6.460467 41 H 12.965116 5.798281 6.571215 6.156888 5.546321 42 H 11.840523 4.756654 3.631755 2.540475 6.742615 43 H 6.622569 5.156267 4.672180 5.294755 5.939028 44 H 11.140200 6.907517 4.774927 5.187967 7.120488 45 H 4.583584 6.827944 6.013130 7.077818 6.645046 46 H 4.597191 5.590493 4.285777 5.829814 3.961689 47 H 2.675921 8.947404 7.748242 9.090523 8.164347 48 H 2.675821 8.060429 6.520195 8.177986 6.189004 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154550 4.693005 2.392691 0.000000 40 H 4.968644 6.177930 6.022875 4.948371 0.000000 41 H 4.521344 6.287876 4.732908 2.493788 4.298143 42 H 6.245752 7.042998 4.521811 5.253139 4.320211 43 H 6.830261 5.623421 6.644892 8.319732 9.356414 44 H 7.183602 8.308035 3.707799 4.555684 6.826781 45 H 7.949698 6.654876 7.500674 9.294881 11.201956 46 H 5.632518 5.100705 4.220727 5.945021 9.441383 47 H 9.706975 8.492644 8.837116 10.725130 13.291804 48 H 7.933007 7.349261 6.311267 8.010013 11.864773 41 42 43 44 45 41 H 0.000000 42 H 6.040884 0.000000 43 H 10.464133 7.607822 0.000000 44 H 5.538061 4.166697 9.360854 0.000000 45 H 11.637430 9.366039 2.294991 10.335405 0.000000 46 H 8.426558 7.829820 4.766137 7.324237 4.295011 47 H 13.175865 11.238801 4.714291 11.498281 2.454709 48 H 10.460488 10.016932 6.315939 8.906184 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627083 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553527337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132382648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3051 365. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003548 -0.000002338 2 9 0.000000417 -0.000002309 -0.000000375 3 9 -0.000000363 0.000002047 0.000000501 4 8 -0.000000268 0.000001720 0.000000626 5 7 0.000000274 -0.000000947 0.000003361 6 7 0.000000033 -0.000000406 -0.000001680 7 7 0.000000054 0.000000652 0.000004256 8 7 0.000000237 -0.000000796 0.000005724 9 7 -0.000000368 0.000001934 -0.000000603 10 6 -0.000000040 0.000000197 0.000000198 11 6 0.000000030 -0.000000400 -0.000001782 12 6 0.000000274 -0.000001364 0.000001551 13 6 -0.000000107 0.000000681 0.000000279 14 6 -0.000000281 0.000001188 -0.000003117 15 6 0.000000169 -0.000001232 -0.000001890 16 6 0.000000083 -0.000000565 -0.000000037 17 6 -0.000000431 0.000002432 0.000000599 18 6 0.000000259 -0.000001573 -0.000001829 19 6 0.000000020 -0.000000170 0.000000046 20 6 -0.000000517 0.000002930 0.000000711 21 6 0.000000374 -0.000001646 0.000004283 22 6 0.000000532 -0.000003283 -0.000002213 23 6 -0.000000257 0.000001611 0.000000421 24 6 0.000000097 -0.000000808 -0.000001598 25 6 -0.000000048 0.000000586 0.000005683 26 6 0.000000262 -0.000001784 -0.000002083 27 6 -0.000000187 0.000000876 -0.000000830 28 6 0.000000161 -0.000001094 -0.000001798 29 6 -0.000000325 0.000001612 -0.000000639 30 6 -0.000000157 0.000000598 -0.000001069 31 6 -0.000000209 0.000001398 -0.000000858 32 1 0.000000206 -0.000001419 -0.000002195 33 1 0.000000302 -0.000001511 0.000001636 34 1 0.000000491 -0.000002603 0.000001117 35 1 -0.000000451 0.000002205 -0.000002773 36 1 -0.000000381 0.000001776 -0.000003095 37 1 -0.000000227 0.000000710 -0.000004510 38 1 -0.000000268 0.000001819 0.000001942 39 1 -0.000000599 0.000003448 0.000000831 40 1 0.000000212 -0.000001181 -0.000000163 41 1 -0.000000742 0.000004298 0.000000988 42 1 0.000000602 -0.000002913 0.000003831 43 1 0.000000734 -0.000004448 -0.000002372 44 1 -0.000000154 0.000001651 0.000006692 45 1 0.000000500 -0.000003107 -0.000002678 46 1 -0.000000300 0.000001657 -0.000000495 47 1 0.000000284 -0.000001855 -0.000002213 48 1 -0.000000520 0.000002937 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000001844 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 0.000000032 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 92 137 DE= -1.68D-11 DEPred=-2.64D-11 R= 6.37D-01 Trust test= 6.37D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00474 0.00561 0.00691 0.00743 Eigenvalues --- 0.00931 0.00943 0.01374 0.01536 0.01724 Eigenvalues --- 0.01848 0.01897 0.01963 0.02095 0.02106 Eigenvalues --- 0.02150 0.02167 0.02187 0.02201 0.02205 Eigenvalues --- 0.02211 0.02225 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02331 0.02490 0.02501 Eigenvalues --- 0.02573 0.02734 0.03146 0.03871 0.04013 Eigenvalues --- 0.05033 0.05330 0.05438 0.05603 0.05686 Eigenvalues --- 0.05697 0.06116 0.06468 0.06558 0.07275 Eigenvalues --- 0.07879 0.08188 0.08692 0.09342 0.12330 Eigenvalues --- 0.14653 0.15422 0.15683 0.15936 0.15975 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16023 Eigenvalues --- 0.16052 0.16124 0.16181 0.16540 0.17163 Eigenvalues --- 0.17975 0.19927 0.21986 0.22257 0.22371 Eigenvalues --- 0.22840 0.23130 0.23363 0.24084 0.24309 Eigenvalues --- 0.24540 0.24793 0.24952 0.25033 0.25457 Eigenvalues --- 0.25619 0.25847 0.26264 0.26918 0.27973 Eigenvalues --- 0.29010 0.29229 0.29965 0.31230 0.32288 Eigenvalues --- 0.32651 0.32970 0.34075 0.34515 0.34540 Eigenvalues --- 0.34613 0.34672 0.34800 0.35079 0.35175 Eigenvalues --- 0.35489 0.35496 0.35513 0.35637 0.35683 Eigenvalues --- 0.35776 0.35812 0.36015 0.36078 0.36304 Eigenvalues --- 0.36606 0.40860 0.41811 0.42180 0.42700 Eigenvalues --- 0.43114 0.43554 0.44671 0.45988 0.46455 Eigenvalues --- 0.46855 0.47054 0.47583 0.47792 0.48129 Eigenvalues --- 0.48336 0.49049 0.49618 0.50478 0.52277 Eigenvalues --- 0.52537 0.53508 0.55497 0.56481 0.61832 Eigenvalues --- 0.64597 0.65907 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.16240668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14600739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94487 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 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2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20535 0.00000 0.00000 0.00000 0.00000 2.20535 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11080 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35526 -0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03750 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D11 1.05868 -0.00000 0.00000 -0.00000 -0.00000 1.05868 D12 3.12169 0.00000 0.00000 -0.00000 -0.00000 3.12169 D13 1.97369 -0.00000 0.00000 -0.00001 -0.00001 1.97368 D14 -2.22302 -0.00000 0.00000 -0.00001 -0.00001 -2.22304 D15 -0.16001 -0.00000 0.00000 -0.00001 -0.00001 -0.16003 D16 -0.01593 0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00001 0.00001 -3.02909 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D21 -3.13783 -0.00000 0.00000 0.00000 0.00000 -3.13783 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92187 -0.00000 0.00000 -0.00000 -0.00000 -0.92187 D31 1.24999 -0.00000 0.00000 -0.00000 -0.00000 1.24999 D32 -2.98756 -0.00000 0.00000 -0.00000 -0.00000 -2.98757 D33 -2.99270 -0.00000 0.00000 -0.00000 -0.00000 -2.99270 D34 -0.82084 -0.00000 0.00000 -0.00000 -0.00000 -0.82084 D35 1.22479 -0.00000 0.00000 -0.00000 -0.00000 1.22479 D36 1.17417 0.00000 0.00000 -0.00000 -0.00000 1.17417 D37 -2.93715 0.00000 0.00000 -0.00000 -0.00000 -2.93715 D38 -0.89152 -0.00000 0.00000 -0.00000 -0.00000 -0.89152 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85430 D41 -2.96153 -0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99850 0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97240 D47 1.20355 -0.00000 0.00000 0.00000 0.00000 1.20356 D48 -3.07215 -0.00000 0.00000 -0.00000 -0.00000 -3.07215 D49 0.06286 -0.00000 0.00000 -0.00000 -0.00000 0.06285 D50 1.14811 -0.00000 0.00000 -0.00000 -0.00000 1.14811 D51 -2.00007 -0.00000 0.00000 -0.00000 -0.00000 -2.00007 D52 -0.97060 -0.00000 0.00000 -0.00000 -0.00000 -0.97060 D53 2.16441 -0.00000 0.00000 -0.00000 -0.00000 2.16441 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98386 0.00000 0.00000 0.00000 0.00000 -0.98386 D56 -3.07146 0.00000 0.00000 0.00000 0.00000 -3.07146 D57 -1.07271 0.00000 0.00000 0.00000 0.00000 -1.07271 D58 3.10805 0.00000 0.00000 0.00000 0.00000 3.10805 D59 1.02045 0.00000 0.00000 0.00000 0.00000 1.02045 D60 -3.12423 -0.00000 0.00000 0.00000 0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 0.00000 0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 0.00000 0.00000 -1.03106 D63 1.92983 -0.00000 0.00000 -0.00000 -0.00000 1.92983 D64 -1.22262 -0.00000 0.00000 -0.00001 -0.00001 -1.22262 D65 -2.17095 -0.00000 0.00000 -0.00000 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3.13450 D84 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12338 D87 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92626 -0.00000 0.00000 -0.00001 -0.00001 -2.92628 D90 0.21695 -0.00000 0.00000 -0.00001 -0.00001 0.21693 D91 0.22995 -0.00000 0.00000 -0.00001 -0.00001 0.22994 D92 -2.91002 -0.00000 0.00000 -0.00002 -0.00002 -2.91004 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.855558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700268 2.596323 2 9 0 -3.549669 -1.002003 1.765907 3 9 0 -6.991684 -0.957346 -1.399754 4 8 0 -0.814808 0.237206 -1.265024 5 7 0 -2.120122 2.019271 0.700955 6 7 0 1.556027 -1.052321 0.249749 7 7 0 -1.849544 2.725945 -0.421238 8 7 0 -3.659746 3.572185 0.623240 9 7 0 8.633994 0.988733 -1.670981 10 6 0 -1.514324 -0.222070 -0.134156 11 6 0 -0.878576 -1.580384 0.289259 12 6 0 -1.368066 0.817727 1.004634 13 6 0 -2.998790 -0.433047 -0.467720 14 6 0 -0.819051 -2.561657 -0.885909 15 6 0 0.489753 -1.407740 0.897998 16 6 0 -3.943015 -0.807270 0.486948 17 6 0 -3.470909 -0.246516 -1.766918 18 6 0 2.659374 -0.983854 1.074633 19 6 0 -5.286037 -0.989780 0.207503 20 6 0 -4.810001 -0.418950 -2.100431 21 6 0 -3.204877 2.529800 1.300485 22 6 0 2.418027 -1.299648 2.383131 23 6 0 -5.695228 -0.787685 -1.101162 24 6 0 3.954500 -0.573918 0.498157 25 6 0 -2.799934 3.644697 -0.421999 26 6 0 5.152629 -0.726628 1.207191 27 6 0 3.991168 -0.017203 -0.786199 28 6 0 6.358187 -0.324344 0.655417 29 6 0 5.191302 0.386583 -1.349597 30 6 0 6.380421 0.235349 -0.627566 31 6 0 7.626710 0.651709 -1.204696 32 1 0 -1.529839 -1.997158 1.062284 33 1 0 -0.314044 1.082036 1.108812 34 1 0 -1.736537 0.429499 1.953004 35 1 0 -0.160759 -2.178898 -1.666579 36 1 0 -1.815326 -2.714718 -1.307451 37 1 0 -0.436291 -3.526734 -0.545890 38 1 0 -1.013355 1.183871 -1.365569 39 1 0 -2.758255 0.035227 -2.532147 40 1 0 -5.982874 -1.277175 0.984357 41 1 0 -5.163836 -0.271711 -3.113477 42 1 0 -3.614398 2.120723 2.212651 43 1 0 3.102975 -1.306419 3.217974 44 1 0 -2.867363 4.390618 -1.200688 45 1 0 5.153010 -1.173967 2.194856 46 1 0 3.064997 0.097161 -1.336653 47 1 0 7.281080 -0.447388 1.210480 48 1 0 5.211061 0.819273 -2.343370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599490 4.266339 6.292765 0.000000 5 N 5.073803 3.507966 6.083201 2.957139 0.000000 6 N 2.560102 5.326294 8.705931 3.094879 4.811687 7 N 5.960350 4.644526 6.400447 2.824265 1.353484 8 N 7.159482 4.716037 5.975865 4.772976 2.188156 9 N 9.347891 12.814714 15.748733 9.487332 11.060701 10 C 3.850937 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106405 6.372678 2.392382 3.829940 12 C 3.663052 2.941147 6.368441 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920822 4.113505 6.398378 2.824426 5.019544 15 C 1.744963 4.151484 7.839286 3.014364 4.312154 16 C 5.234456 1.352176 3.588390 3.734436 3.370174 17 C 6.251614 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247433 9.963243 4.362904 5.657029 19 C 6.542924 2.333184 2.343834 4.864741 4.395554 20 C 7.400457 4.108158 2.353839 4.134006 4.585645 21 C 5.943216 3.578985 5.813036 4.189302 1.340437 22 C 1.715500 6.006909 10.147416 5.110986 5.868538 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622532 11.116115 5.149081 6.608085 25 C 7.097745 5.190458 6.301235 4.032668 2.089301 26 C 4.705409 8.724562 12.423112 6.530783 7.790323 27 C 4.969013 8.021677 11.040079 4.836466 6.611106 28 C 6.079410 9.992899 13.521962 7.446831 8.796381 29 C 6.287242 9.382916 12.256990 6.008563 7.767068 30 C 6.759311 10.289142 13.447378 7.223412 8.786727 31 C 8.190315 11.682068 14.707975 8.451904 10.025092 32 H 2.775153 2.359054 6.080673 3.304544 4.075622 33 H 3.333963 3.904390 7.419087 2.568969 2.075253 34 H 3.346739 2.317682 6.385992 3.352949 2.059646 35 H 4.388159 4.965054 6.944417 2.535071 5.202782 36 H 4.787446 3.922610 5.467317 3.117160 5.151431 37 H 3.827443 4.627289 7.092533 3.850672 5.928582 38 H 5.212731 4.584439 6.350306 0.972474 2.488643 39 H 6.458862 4.491710 4.493265 2.328815 3.846634 40 H 6.949310 2.570413 2.608443 5.836263 5.086032 41 H 8.353298 5.191075 2.597685 4.752875 5.390982 42 H 5.823607 3.155183 5.824949 4.845571 2.127998 43 H 2.452356 6.816073 11.106187 6.150535 6.684036 44 H 8.043655 6.192462 6.756505 4.633352 3.130160 45 H 4.439001 8.714941 12.667349 7.041096 8.082510 46 H 4.898499 7.388360 10.112012 3.882993 5.893371 47 H 6.779917 10.859154 14.518442 8.493539 9.732760 48 H 7.108319 9.846502 12.367447 6.149206 8.028334 6 7 8 9 10 6 N 0.000000 7 N 5.130636 0.000000 8 N 6.980676 2.254749 0.000000 9 N 7.612669 10.699735 12.770033 0.000000 10 C 3.203710 2.980869 4.424122 10.335194 0.000000 11 C 2.491527 4.471247 5.864760 10.046487 1.558355 12 C 3.552077 2.430273 3.603373 10.355162 1.549004 13 C 4.652377 3.361868 4.203444 11.780957 1.536038 14 C 3.034602 5.407085 6.926117 10.128261 2.553861 15 C 1.297494 4.929507 6.487949 8.869690 2.547053 16 C 5.509608 4.206070 4.390722 12.886561 2.574251 17 C 5.475980 3.643515 4.508990 12.168144 2.548477 18 C 1.379310 6.027485 7.803367 6.864807 4.411490 19 C 6.842480 5.100138 4.860986 14.184868 3.864185 20 C 6.815484 4.634044 4.966954 13.524312 3.842719 21 C 6.049946 2.199939 1.323682 12.302982 3.533972 22 C 2.314203 6.502464 7.985694 7.766000 4.791795 23 C 7.380765 5.253301 5.111283 14.450155 4.328392 24 C 2.458302 6.739533 8.670788 5.389314 5.516489 25 C 6.441088 1.321873 1.355381 11.804610 4.085038 26 C 3.736083 7.975115 9.822360 4.831795 6.819241 27 C 2.841578 6.463124 8.567772 4.832244 5.547754 28 C 4.873937 8.822148 10.749091 3.509358 7.912668 29 C 4.224165 7.477163 9.611514 3.509701 6.842015 30 C 5.069768 8.601044 10.653823 2.595168 7.923363 31 C 6.470883 9.732196 11.800620 1.160012 9.244893 32 H 3.327988 4.960922 5.978867 10.940283 2.140712 33 H 2.964900 2.720524 4.198851 9.370344 2.164795 34 H 3.992223 3.305066 3.917076 10.999724 2.197762 35 H 2.808708 5.334824 7.110636 9.347812 2.830130 36 H 4.068717 5.512472 6.830417 11.092159 2.771374 37 H 3.274919 6.411616 7.883666 10.194378 3.500355 38 H 3.769818 1.992225 4.082008 9.654155 1.934946 39 H 5.247355 3.538595 4.824856 11.464472 2.713655 40 H 7.577944 5.923266 5.389213 15.027907 4.725702 41 H 7.554946 5.217147 5.567843 13.930170 4.711450 42 H 6.376087 3.227751 2.152911 12.899113 3.925110 43 H 3.356780 7.350596 8.733145 7.730574 5.807929 44 H 7.162104 2.101104 2.150446 12.003134 4.923931 45 H 4.091030 8.431430 10.132157 5.633757 7.126272 46 H 2.472847 5.648115 7.819153 5.649814 4.745323 47 H 5.836538 9.803103 11.670625 3.492226 8.900446 48 H 4.856583 7.561886 9.750411 3.492463 7.155126 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166634 3.088523 1.393913 3.836895 4.492100 17 C 3.567528 3.638140 1.394850 3.628830 4.912948 18 C 3.672840 4.412581 5.890421 4.293324 2.217687 19 C 4.447606 4.387823 2.448954 4.860073 5.831914 20 C 4.745065 4.797678 2.438531 4.689770 6.168928 21 C 4.829893 2.528358 3.456513 6.032862 5.414472 22 C 3.915445 4.551707 6.182253 4.770531 2.436298 23 C 5.075606 5.073071 2.792454 5.193305 6.529555 24 C 4.941178 5.524754 7.021467 5.352900 3.586029 25 C 5.612394 3.475239 4.082846 6.531305 6.171835 26 C 6.160108 6.704142 8.326892 6.588578 4.722491 27 C 5.226333 5.711881 7.009555 5.442646 4.126744 28 C 7.354077 7.818009 9.424769 7.674243 5.972530 29 C 6.587733 6.982378 8.278110 6.710549 5.511428 30 C 7.538600 7.939917 9.404355 7.728026 6.302940 31 C 8.919307 9.263622 10.706123 9.042026 7.720027 32 H 1.093349 2.820119 2.635369 2.149263 2.110250 33 H 2.842331 1.091639 3.462483 4.184548 2.624789 34 H 2.746593 1.088989 2.863070 4.224715 3.073247 35 H 2.167668 4.191984 3.541141 1.090550 2.755886 36 H 2.171105 4.245462 2.704026 1.092561 3.447548 37 H 2.163648 4.706025 4.017886 1.092470 2.726263 38 H 3.224550 2.424405 2.713394 3.781112 3.754932 39 H 3.755492 3.879917 2.130493 3.635164 4.939393 40 H 5.160325 5.068084 3.424301 5.640289 6.474519 41 H 5.626250 5.705575 3.422498 5.392873 7.024640 42 H 4.988220 2.864107 3.753012 6.272138 5.569776 43 H 4.950271 5.422276 7.181827 5.813756 3.495924 44 H 6.467463 4.458350 4.880805 7.254571 7.021087 45 H 6.338494 6.921554 8.607561 6.861655 4.845870 46 H 4.583614 5.064868 6.148632 4.728458 3.726966 47 H 8.289289 8.743604 10.415963 8.630012 6.866007 48 H 7.054982 7.382008 8.513989 7.065206 6.144656 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630845 6.796944 0.000000 19 C 1.383873 2.783067 7.992591 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513222 4.145801 6.840045 4.232408 4.778889 22 C 6.655885 7.280904 1.367532 8.011365 8.551161 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900970 7.770100 1.475711 9.254455 9.142929 25 C 4.685384 4.171397 7.312143 5.296730 4.834329 26 C 9.124472 9.134617 2.509991 10.489726 10.501858 27 C 8.074427 7.529740 2.484106 9.380825 8.907816 28 C 10.313892 10.123482 3.780464 11.671820 11.503568 29 C 9.393292 8.695336 3.763727 10.681458 10.061744 30 C 10.435637 9.928697 4.269675 11.760294 11.305883 31 C 11.783413 11.148096 5.704808 13.093045 12.514809 32 H 2.751411 3.851867 4.310041 3.981768 4.822133 33 H 4.138312 4.472211 3.620813 5.461272 5.724145 34 H 2.923604 4.159671 4.700334 4.202389 5.157168 35 H 4.563388 3.834223 4.110416 5.585218 4.990100 36 H 3.374209 3.007338 5.356599 4.161289 3.855832 37 H 4.556244 4.632456 4.321513 5.524832 5.586077 38 H 3.997420 2.871700 4.913508 5.045307 4.186118 39 H 3.350879 1.082974 6.587723 3.866006 2.145301 40 H 2.151569 3.865455 8.647696 1.082442 3.410000 41 H 3.839308 2.163298 8.902249 3.399921 1.083116 42 H 3.414554 4.632642 7.091805 4.060815 5.146074 43 H 7.573218 8.317962 2.212406 8.918448 9.575397 44 H 5.569845 4.710403 8.037840 6.064789 5.264535 45 H 9.262240 9.535607 2.740303 10.628132 10.875713 46 H 7.297654 6.559064 2.673466 8.561870 7.928766 47 H 11.253147 11.158428 4.654719 12.618739 12.536235 48 H 9.718716 8.766117 4.630887 10.953021 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888675 0.000000 23 C 4.793273 8.844620 0.000000 24 C 7.844327 2.537826 9.783699 0.000000 25 C 2.091393 7.716373 5.337602 8.016593 0.000000 26 C 8.970002 3.031374 11.090907 1.400558 9.219870 27 C 7.913567 3.763521 9.722094 1.400302 7.724067 28 C 10.000722 4.411471 12.189547 2.421721 10.039188 29 C 9.061575 4.946482 10.952495 2.422073 8.679608 30 C 10.042899 5.207790 12.128157 2.794147 9.795143 31 C 11.275036 6.618963 13.399873 4.229302 10.875914 32 H 4.832788 4.220996 4.847039 5.694017 5.970491 33 H 3.238777 3.841942 6.110400 4.619042 3.884619 34 H 2.644441 4.520549 5.145940 5.959138 4.136296 35 H 6.343655 4.880919 5.734590 4.919085 6.513715 36 H 6.019730 5.791727 4.337009 6.413590 6.495816 37 H 6.910556 4.656846 5.955429 5.393348 7.551926 38 H 3.704340 5.656412 5.086932 5.589533 3.183999 39 H 4.594719 7.261938 3.369082 7.390188 4.181237 40 H 4.723374 8.516585 2.161418 9.974084 6.027750 41 H 5.582925 9.420935 2.144300 9.812201 5.307574 42 H 1.080323 6.936724 4.875453 8.215156 3.150750 43 H 7.627735 1.079889 9.814907 2.942627 8.520991 44 H 3.135670 8.553259 5.900978 8.606422 1.080418 45 H 9.185427 2.744335 11.344479 2.162238 9.660061 46 H 7.223819 4.025722 8.807948 2.146646 6.915130 47 H 10.900782 5.074518 13.184994 3.404343 11.001681 48 H 9.329073 5.884783 11.093806 3.405026 8.709232 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803721 6.149685 8.073711 7.528156 8.391180 33 H 5.758945 4.830553 6.833896 6.069288 6.967621 34 H 7.025203 6.364698 8.232653 7.674892 8.519510 35 H 6.212868 4.763033 7.164334 5.943629 7.049480 36 H 7.669962 6.423680 8.739168 7.662420 8.737014 37 H 6.492296 5.654816 7.606798 6.901434 7.786366 38 H 6.948990 5.179141 7.790939 6.255693 7.490812 39 H 8.783231 6.971785 9.664335 8.044708 9.337177 40 H 11.151331 10.208032 12.382160 11.535928 12.559342 41 H 11.193953 9.449609 12.122886 10.524900 11.819761 42 H 9.272492 8.450352 10.385363 9.655941 10.560202 43 H 2.929246 4.299344 4.257649 5.300006 5.282695 44 H 9.813479 8.163341 10.525529 8.999809 10.154617 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282094 3.310855 0.000000 34 H 9.883868 2.593216 1.778188 0.000000 35 H 8.298816 3.058448 4.284855 4.731616 0.000000 36 H 10.024741 2.492396 4.744209 4.530218 1.775857 37 H 9.105240 2.474202 4.898341 4.856634 1.774408 38 H 8.657933 4.034870 2.573318 3.479223 3.482204 39 H 10.487596 4.308077 4.508499 4.616919 3.521156 40 H 13.918812 4.511537 6.141417 4.677861 6.460464 41 H 12.965116 5.798283 6.571213 6.156891 5.546320 42 H 11.840556 4.756645 3.631758 2.540475 6.742609 43 H 6.622571 5.156267 4.672184 5.294756 5.939026 44 H 11.140244 6.907510 4.774929 5.187967 7.120485 45 H 4.583583 6.827946 6.013129 7.077815 6.645051 46 H 4.597190 5.590492 4.285814 5.829839 3.961666 47 H 2.675920 8.947405 7.748250 9.090528 8.164347 48 H 2.675821 8.060428 6.520229 8.178012 6.188984 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816086 0.000000 39 H 3.154551 4.693006 2.392690 0.000000 40 H 4.968639 6.177925 6.022874 4.948371 0.000000 41 H 4.521342 6.287875 4.732906 2.493788 4.298143 42 H 6.245739 7.042988 4.521810 5.253131 4.320196 43 H 6.830261 5.623422 6.644891 8.319731 9.356418 44 H 7.183591 8.308029 3.707797 4.555669 6.826764 45 H 7.949703 6.654884 7.500672 9.294881 11.201959 46 H 5.632501 5.100680 4.220750 5.945024 9.441391 47 H 9.706975 8.492645 8.837120 10.725130 13.291808 48 H 7.932990 7.349238 6.311290 8.010016 11.864781 41 42 43 44 45 41 H 0.000000 42 H 6.040872 0.000000 43 H 10.464132 7.607830 0.000000 44 H 5.538037 4.166697 9.360862 0.000000 45 H 11.637431 9.366042 2.294985 10.335411 0.000000 46 H 8.426558 7.829858 4.766141 7.324286 4.295011 47 H 13.175865 11.238815 4.714289 11.498301 2.454708 48 H 10.460488 10.016976 6.315943 8.906243 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627082 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553624084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132479044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2274 1748. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000530 -0.000003513 -0.000002349 2 9 0.000000389 -0.000002313 -0.000000325 3 9 -0.000000410 0.000002052 0.000000475 4 8 -0.000000364 0.000001675 0.000000604 5 7 0.000000074 -0.000000872 0.000003273 6 7 -0.000000054 -0.000000492 -0.000001601 7 7 -0.000000175 0.000000439 0.000004189 8 7 0.000000313 -0.000000690 0.000005778 9 7 -0.000000368 0.000001984 -0.000000616 10 6 0.000000002 0.000000163 0.000000250 11 6 0.000000031 -0.000000344 -0.000001787 12 6 0.000000300 -0.000001344 0.000001467 13 6 -0.000000150 0.000000659 0.000000313 14 6 -0.000000277 0.000001167 -0.000003125 15 6 0.000000262 -0.000001260 -0.000001975 16 6 0.000000296 -0.000000510 -0.000000085 17 6 -0.000000479 0.000002466 0.000000568 18 6 0.000000286 -0.000001476 -0.000001763 19 6 -0.000000165 -0.000000162 -0.000000078 20 6 -0.000000415 0.000002934 0.000000683 21 6 0.000000556 -0.000001763 0.000004339 22 6 0.000000556 -0.000003369 -0.000002219 23 6 -0.000000202 0.000001588 0.000000578 24 6 0.000000104 -0.000000839 -0.000001615 25 6 0.000000125 0.000000668 0.000005699 26 6 0.000000310 -0.000001852 -0.000002148 27 6 -0.000000173 0.000000980 -0.000000844 28 6 0.000000123 -0.000001091 -0.000002013 29 6 -0.000000185 0.000001655 -0.000000476 30 6 -0.000000047 0.000000666 -0.000001116 31 6 -0.000000412 0.000001285 -0.000000749 32 1 0.000000219 -0.000001442 -0.000002174 33 1 0.000000304 -0.000001513 0.000001665 34 1 0.000000463 -0.000002605 0.000001098 35 1 -0.000000462 0.000002205 -0.000002756 36 1 -0.000000389 0.000001760 -0.000003096 37 1 -0.000000210 0.000000702 -0.000004525 38 1 -0.000000271 0.000001845 0.000001957 39 1 -0.000000574 0.000003447 0.000000839 40 1 0.000000239 -0.000001178 -0.000000141 41 1 -0.000000749 0.000004294 0.000000997 42 1 0.000000568 -0.000002876 0.000003847 43 1 0.000000757 -0.000004427 -0.000002380 44 1 -0.000000167 0.000001686 0.000006700 45 1 0.000000497 -0.000003206 -0.000002673 46 1 -0.000000333 0.000001717 -0.000000471 47 1 0.000000274 -0.000001921 -0.000002230 48 1 -0.000000549 0.000003019 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001851 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 0.000000084 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 92 138 DE= 6.82D-12 DEPred=-7.86D-12 R=-8.68D-01 Trust test=-8.68D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00249 0.00336 0.00486 0.00668 0.00734 Eigenvalues --- 0.00887 0.00933 0.01427 0.01536 0.01726 Eigenvalues --- 0.01868 0.01900 0.01965 0.02098 0.02111 Eigenvalues --- 0.02149 0.02166 0.02190 0.02200 0.02205 Eigenvalues --- 0.02211 0.02225 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02332 0.02488 0.02507 Eigenvalues --- 0.02587 0.02758 0.03140 0.03783 0.03993 Eigenvalues --- 0.05030 0.05353 0.05436 0.05602 0.05679 Eigenvalues --- 0.05702 0.06092 0.06471 0.06566 0.07259 Eigenvalues --- 0.07912 0.08184 0.08779 0.09348 0.12330 Eigenvalues --- 0.14677 0.15419 0.15775 0.15946 0.15977 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16030 Eigenvalues --- 0.16052 0.16137 0.16207 0.16654 0.17164 Eigenvalues --- 0.17974 0.19950 0.21983 0.22165 0.22312 Eigenvalues --- 0.22842 0.23103 0.23389 0.24082 0.24324 Eigenvalues --- 0.24541 0.24824 0.24988 0.25035 0.25452 Eigenvalues --- 0.25614 0.25871 0.26264 0.26918 0.28036 Eigenvalues --- 0.29016 0.29242 0.29966 0.31360 0.32333 Eigenvalues --- 0.32656 0.33129 0.34225 0.34516 0.34540 Eigenvalues --- 0.34672 0.34673 0.34823 0.35173 0.35226 Eigenvalues --- 0.35489 0.35495 0.35545 0.35638 0.35701 Eigenvalues --- 0.35807 0.35926 0.36016 0.36079 0.36303 Eigenvalues --- 0.36689 0.40992 0.41936 0.42263 0.42705 Eigenvalues --- 0.43172 0.43569 0.44909 0.45990 0.46479 Eigenvalues --- 0.46874 0.47422 0.47593 0.47796 0.48130 Eigenvalues --- 0.48866 0.49057 0.50317 0.50577 0.52342 Eigenvalues --- 0.53296 0.53509 0.55720 0.56662 0.62156 Eigenvalues --- 0.64991 0.66253 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.14802674D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27714 0.72286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 -0.00000 0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 -0.00000 0.00000 0.00000 2.07397 A47 2.20535 -0.00000 -0.00000 -0.00000 -0.00000 2.20535 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 -0.00000 0.00000 2.11998 A53 2.09696 -0.00000 -0.00000 0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 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0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.567597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700275 2.596322 2 9 0 -3.549667 -1.002001 1.765910 3 9 0 -6.991687 -0.957344 -1.399746 4 8 0 -0.814810 0.237197 -1.265030 5 7 0 -2.120116 2.019270 0.700946 6 7 0 1.556025 -1.052324 0.249749 7 7 0 -1.849536 2.725940 -0.421249 8 7 0 -3.659729 3.572196 0.623234 9 7 0 8.633989 0.988751 -1.670973 10 6 0 -1.514324 -0.222075 -0.134159 11 6 0 -0.878578 -1.580388 0.289258 12 6 0 -1.368063 0.817725 1.004628 13 6 0 -2.998791 -0.433050 -0.467719 14 6 0 -0.819054 -2.561664 -0.885908 15 6 0 0.489751 -1.407745 0.897997 16 6 0 -3.943015 -0.807269 0.486950 17 6 0 -3.470912 -0.246521 -1.766917 18 6 0 2.659372 -0.983857 1.074633 19 6 0 -5.286037 -0.989778 0.207508 20 6 0 -4.810005 -0.418953 -2.100428 21 6 0 -3.204864 2.529809 1.300480 22 6 0 2.418026 -1.299653 2.383131 23 6 0 -5.695231 -0.787685 -1.101155 24 6 0 3.954497 -0.573918 0.498158 25 6 0 -2.799920 3.644699 -0.422008 26 6 0 5.152627 -0.726639 1.207187 27 6 0 3.991163 -0.017188 -0.786191 28 6 0 6.358185 -0.324350 0.655414 29 6 0 5.191296 0.386603 -1.349587 30 6 0 6.380417 0.235359 -0.627561 31 6 0 7.626705 0.651723 -1.204689 32 1 0 -1.529841 -1.997161 1.062284 33 1 0 -0.314040 1.082031 1.108805 34 1 0 -1.736535 0.429500 1.952999 35 1 0 -0.160762 -2.178906 -1.666579 36 1 0 -1.815330 -2.714725 -1.307449 37 1 0 -0.436293 -3.526741 -0.545888 38 1 0 -1.013354 1.183863 -1.365575 39 1 0 -2.758259 0.035220 -2.532148 40 1 0 -5.982874 -1.277170 0.984365 41 1 0 -5.163842 -0.271715 -3.113473 42 1 0 -3.614385 2.120736 2.212648 43 1 0 3.102974 -1.306424 3.217973 44 1 0 -2.867347 4.390619 -1.200698 45 1 0 5.153010 -1.173990 2.194846 46 1 0 3.064991 0.097185 -1.336642 47 1 0 7.281079 -0.447403 1.210474 48 1 0 5.211053 0.819305 -2.343355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599493 4.266339 6.292765 0.000000 5 N 5.073806 3.507969 6.083202 2.957139 0.000000 6 N 2.560102 5.326291 8.705932 3.094880 4.811682 7 N 5.960352 4.644529 6.400449 2.824264 1.353484 8 N 7.159483 4.716046 5.975878 4.772978 2.188155 9 N 9.347891 12.814708 15.748733 9.487330 11.060684 10 C 3.850938 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106405 6.372678 2.392382 3.829941 12 C 3.663054 2.941147 6.368440 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920821 4.113506 6.398381 2.824425 5.019544 15 C 1.744963 4.151482 7.839286 3.014365 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370175 17 C 6.251615 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247429 9.963243 4.362905 5.657024 19 C 6.542922 2.333184 2.343834 4.864741 4.395556 20 C 7.400457 4.108158 2.353839 4.134006 4.585644 21 C 5.943217 3.578993 5.813044 4.189304 1.340436 22 C 1.715500 6.006906 10.147415 5.110989 5.868536 23 C 7.498078 3.587400 1.341171 4.989563 4.889582 24 C 3.981525 7.622528 11.116115 5.149080 6.608076 25 C 7.097747 5.190465 6.301245 4.032669 2.089301 26 C 4.705409 8.724559 12.423112 6.530785 7.790320 27 C 4.969012 8.021670 11.040079 4.836463 6.611086 28 C 6.079410 9.992895 13.521962 7.446832 8.796375 29 C 6.287241 9.382909 12.256990 6.008559 7.767048 30 C 6.759311 10.289136 13.447378 7.223410 8.786713 31 C 8.190315 11.682062 14.707976 8.451903 10.025076 32 H 2.775152 2.359053 6.080672 3.304545 4.075624 33 H 3.333966 3.904390 7.419087 2.568970 2.075253 34 H 3.346742 2.317681 6.385989 3.352949 2.059645 35 H 4.388159 4.965054 6.944419 2.535069 5.202781 36 H 4.787444 3.922612 5.467320 3.117159 5.151433 37 H 3.827441 4.627291 7.092536 3.850671 5.928582 38 H 5.212733 4.584439 6.350307 0.972474 2.488642 39 H 6.458864 4.491710 4.493266 2.328814 3.846633 40 H 6.949307 2.570413 2.608444 5.836263 5.086034 41 H 8.353298 5.191075 2.597685 4.752874 5.390982 42 H 5.823609 3.155193 5.824958 4.845573 2.127998 43 H 2.452356 6.816069 11.106186 6.150537 6.684035 44 H 8.043657 6.192469 6.756516 4.633353 3.130160 45 H 4.439001 8.714939 12.667348 7.041099 8.082513 46 H 4.898498 7.388352 10.112012 3.882987 5.893344 47 H 6.779917 10.859151 14.518442 8.493540 9.732757 48 H 7.108318 9.846494 12.367448 6.149201 8.028308 6 7 8 9 10 6 N 0.000000 7 N 5.130630 0.000000 8 N 6.980671 2.254749 0.000000 9 N 7.612669 10.699717 12.770006 0.000000 10 C 3.203708 2.980869 4.424126 10.335190 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552072 2.430273 3.603374 10.355150 1.549004 13 C 4.652377 3.361869 4.203453 11.780955 1.536038 14 C 3.034604 5.407084 6.926123 10.128267 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509606 4.206072 4.390733 12.886557 2.574251 17 C 5.475980 3.643515 4.508999 12.168144 2.548477 18 C 1.379310 6.027480 7.803359 6.864807 4.411489 19 C 6.842479 5.100140 4.860999 14.184865 3.864185 20 C 6.815485 4.634044 4.966965 13.524313 3.842718 21 C 6.049941 2.199939 1.323682 12.302960 3.533975 22 C 2.314203 6.502463 7.985689 7.766000 4.791795 23 C 7.380765 5.253303 5.111296 14.450154 4.328392 24 C 2.458302 6.739523 8.670774 5.389314 5.516487 25 C 6.441082 1.321873 1.355381 11.804586 4.085040 26 C 3.736082 7.975111 9.822352 4.831795 6.819240 27 C 2.841580 6.463103 8.567747 4.832244 5.547748 28 C 4.873936 8.822141 10.749079 3.509358 7.912666 29 C 4.224166 7.477141 9.611486 3.509701 6.842010 30 C 5.069768 8.601028 10.653801 2.595168 7.923359 31 C 6.470883 9.732179 11.800596 1.160012 9.244889 32 H 3.327988 4.960923 5.978873 10.940284 2.140712 33 H 2.964894 2.720524 4.198849 9.370330 2.164795 34 H 3.992220 3.305066 3.917076 10.999714 2.197762 35 H 2.808711 5.334821 7.110639 9.347819 2.830129 36 H 4.068719 5.512473 6.830426 11.092166 2.771375 37 H 3.274921 6.411615 7.883672 10.194386 3.500355 38 H 3.769816 1.992223 4.082009 9.654147 1.934946 39 H 5.247356 3.538594 4.824861 11.464473 2.713655 40 H 7.577943 5.923269 5.389227 15.027904 4.725702 41 H 7.554948 5.217147 5.567853 13.930173 4.711450 42 H 6.376082 3.227751 2.152911 12.899091 3.925114 43 H 3.356780 7.350595 8.733140 7.730572 5.807929 44 H 7.162098 2.101104 2.150446 12.003107 4.923933 45 H 4.091028 8.431434 10.132157 5.633757 7.126273 46 H 2.472849 5.648086 7.819122 5.649814 4.745315 47 H 5.836537 9.803100 11.670617 3.492226 8.900446 48 H 4.856585 7.561857 9.750376 3.492463 7.155119 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166634 3.088523 1.393913 3.836896 4.492098 17 C 3.567528 3.638139 1.394850 3.628832 4.912949 18 C 3.672840 4.412577 5.890420 4.293325 2.217687 19 C 4.447606 4.387823 2.448954 4.860075 5.831913 20 C 4.745066 4.797677 2.438531 4.689772 6.168928 21 C 4.829896 2.528359 3.456520 6.032866 5.414472 22 C 3.915445 4.551706 6.182252 4.770531 2.436298 23 C 5.075606 5.073070 2.792453 5.193307 6.529555 24 C 4.941178 5.524747 7.021465 5.352902 3.586029 25 C 5.612396 3.475239 4.082852 6.531308 6.171834 26 C 6.160107 6.704140 8.326892 6.588577 4.722491 27 C 5.226334 5.711866 7.009552 5.442655 4.126745 28 C 7.354077 7.818005 9.424767 7.674243 5.972529 29 C 6.587734 6.982363 8.278106 6.710558 5.511429 30 C 7.538601 7.939907 9.404353 7.728031 6.302940 31 C 8.919308 9.263611 10.706121 9.042031 7.720027 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863068 4.224716 3.073247 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781112 3.754932 39 H 3.755492 3.879915 2.130493 3.635166 4.939394 40 H 5.160324 5.068084 3.424301 5.640291 6.474518 41 H 5.626251 5.705574 3.422498 5.392875 7.024641 42 H 4.988225 2.864107 3.753018 6.272144 5.569777 43 H 4.950271 5.422276 7.181827 5.813757 3.495924 44 H 6.467465 4.458351 4.880812 7.254574 7.021086 45 H 6.338492 6.921557 8.607561 6.861650 4.845869 46 H 4.583617 5.064848 6.148628 4.728472 3.726967 47 H 8.289288 8.743602 10.415962 8.630010 6.866006 48 H 7.054984 7.381989 8.513985 7.065218 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796945 0.000000 19 C 1.383874 2.783067 7.992589 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513230 4.145806 6.840039 4.232417 4.778896 22 C 6.655883 7.280905 1.367532 8.011363 8.551161 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900967 7.770100 1.475710 9.254453 9.142930 25 C 4.685392 4.171403 7.312136 5.296739 4.834336 26 C 9.124470 9.134618 2.509991 10.489725 10.501859 27 C 8.074423 7.529740 2.484106 9.380822 8.907816 28 C 10.313890 10.123483 3.780464 11.671818 11.503569 29 C 9.393287 8.695336 3.763727 10.681455 10.061745 30 C 10.435634 9.928697 4.269675 11.760291 11.305883 31 C 11.783409 11.148097 5.704807 13.093042 12.514810 32 H 2.751411 3.851867 4.310040 3.981768 4.822133 33 H 4.138311 4.472211 3.620807 5.461272 5.724145 34 H 2.923602 4.159668 4.700331 4.202386 5.157165 35 H 4.563389 3.834224 4.110419 5.585219 4.990102 36 H 3.374212 3.007341 5.356601 4.161292 3.855835 37 H 4.556246 4.632458 4.321515 5.524835 5.586080 38 H 3.997421 2.871701 4.913506 5.045308 4.186118 39 H 3.350879 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902251 3.399921 1.083116 42 H 3.414563 4.632648 7.091798 4.060825 5.146081 43 H 7.573216 8.317963 2.212406 8.918446 9.575397 44 H 5.569853 4.710410 8.037833 6.064798 5.264544 45 H 9.262239 9.535608 2.740303 10.628131 10.875713 46 H 7.297649 6.559063 2.673466 8.561867 7.928766 47 H 11.253146 11.158429 4.654719 12.618737 12.536236 48 H 9.718711 8.766116 4.630887 10.953018 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888672 0.000000 23 C 4.793281 8.844619 0.000000 24 C 7.844316 2.537825 9.783698 0.000000 25 C 2.091393 7.716370 5.337611 8.016581 0.000000 26 C 8.969996 3.031375 11.090906 1.400558 9.219863 27 C 7.913545 3.763520 9.722093 1.400302 7.724044 28 C 10.000712 4.411471 12.189547 2.421720 10.039177 29 C 9.061550 4.946481 10.952495 2.422072 8.679581 30 C 10.042881 5.207789 12.128156 2.794147 9.795123 31 C 11.275016 6.618963 13.399873 4.229302 10.875891 32 H 4.832794 4.220996 4.847038 5.694017 5.970495 33 H 3.238775 3.841940 6.110399 4.619033 3.884617 34 H 2.644441 4.520548 5.145937 5.959132 4.136296 35 H 6.343658 4.880920 5.734592 4.919089 6.513716 36 H 6.019737 5.791727 4.337012 6.413593 6.495822 37 H 6.910561 4.656845 5.955432 5.393351 7.551929 38 H 3.704340 5.656413 5.086933 5.589529 3.184000 39 H 4.594722 7.261940 3.369083 7.390189 4.181240 40 H 4.723383 8.516581 2.161418 9.974081 6.027759 41 H 5.582930 9.420936 2.144300 9.812203 5.307581 42 H 1.080323 6.936721 4.875461 8.215145 3.150750 43 H 7.627731 1.079889 9.814905 2.942626 8.520987 44 H 3.135670 8.553256 5.900988 8.606410 1.080418 45 H 9.185428 2.744337 11.344479 2.162238 9.660062 46 H 7.223791 4.025721 8.807947 2.146646 6.915099 47 H 10.900775 5.074519 13.184993 3.404343 11.001674 48 H 9.329042 5.884782 11.093805 3.405026 8.709198 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803720 6.149686 8.073710 7.528157 8.391180 33 H 5.758943 4.830535 6.833890 6.069270 6.967609 34 H 7.025201 6.364685 8.232649 7.674879 8.519500 35 H 6.212867 4.763044 7.164336 5.943639 7.049486 36 H 7.669961 6.423688 8.739169 7.662429 8.737019 37 H 6.492294 5.654828 7.606798 6.901446 7.786373 38 H 6.948989 5.179131 7.790937 6.255682 7.490805 39 H 8.783233 6.971786 9.664336 8.044709 9.337178 40 H 11.151328 10.208028 12.382157 11.535924 12.559339 41 H 11.193954 9.449611 12.122887 10.524902 11.819763 42 H 9.272486 8.450332 10.385354 9.655918 10.560184 43 H 2.929247 4.299342 4.257649 5.300003 5.282694 44 H 9.813472 8.163316 10.525518 8.999780 10.154595 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282081 3.310855 0.000000 34 H 9.883858 2.593218 1.778188 0.000000 35 H 8.298823 3.058448 4.284853 4.731616 0.000000 36 H 10.024747 2.492396 4.744209 4.530218 1.775857 37 H 9.105247 2.474202 4.898340 4.856635 1.774408 38 H 8.657926 4.034870 2.573319 3.479222 3.482202 39 H 10.487597 4.308077 4.508499 4.616917 3.521158 40 H 13.918808 4.511536 6.141416 4.677859 6.460465 41 H 12.965119 5.798282 6.571214 6.156888 5.546322 42 H 11.840536 4.756651 3.631756 2.540475 6.742613 43 H 6.622570 5.156267 4.672182 5.294756 5.939027 44 H 11.140220 6.907514 4.774928 5.187968 7.120485 45 H 4.583583 6.827944 6.013132 7.077818 6.645046 46 H 4.597191 5.590493 4.285789 5.829822 3.961683 47 H 2.675920 8.947404 7.748248 9.090526 8.164346 48 H 2.675821 8.060429 6.520207 8.177995 6.188998 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154552 4.693007 2.392690 0.000000 40 H 4.968642 6.177928 6.022875 4.948371 0.000000 41 H 4.521345 6.287878 4.732907 2.493788 4.298143 42 H 6.245748 7.042995 4.521811 5.253134 4.320206 43 H 6.830261 5.623421 6.644892 8.319732 9.356414 44 H 7.183596 8.308031 3.707797 4.555674 6.826774 45 H 7.949698 6.654876 7.500675 9.294883 11.201956 46 H 5.632514 5.100698 4.220735 5.945024 9.441386 47 H 9.706974 8.492642 8.837119 10.725132 13.291805 48 H 7.933003 7.349254 6.311276 8.010017 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040878 0.000000 43 H 10.464133 7.607825 0.000000 44 H 5.538046 4.166697 9.360859 0.000000 45 H 11.637431 9.366043 2.294990 10.335412 0.000000 46 H 8.426560 7.829832 4.766138 7.324254 4.295011 47 H 13.175867 11.238809 4.714290 11.498294 2.454709 48 H 10.460491 10.016948 6.315940 8.906206 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627083 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553768237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132623396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1297 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000567 -0.000003523 -0.000002326 2 9 0.000000398 -0.000002318 -0.000000366 3 9 -0.000000349 0.000002037 0.000000496 4 8 -0.000000286 0.000001667 0.000000637 5 7 0.000000249 -0.000000882 0.000003362 6 7 0.000000032 -0.000000433 -0.000001656 7 7 0.000000047 0.000000659 0.000004271 8 7 0.000000205 -0.000000847 0.000005720 9 7 -0.000000381 0.000001914 -0.000000612 10 6 -0.000000027 0.000000193 0.000000172 11 6 0.000000030 -0.000000401 -0.000001782 12 6 0.000000289 -0.000001328 0.000001546 13 6 -0.000000120 0.000000683 0.000000259 14 6 -0.000000276 0.000001174 -0.000003130 15 6 0.000000194 -0.000001240 -0.000001914 16 6 0.000000110 -0.000000567 -0.000000040 17 6 -0.000000440 0.000002466 0.000000613 18 6 0.000000244 -0.000001535 -0.000001826 19 6 0.000000025 -0.000000185 0.000000046 20 6 -0.000000491 0.000002935 0.000000707 21 6 0.000000377 -0.000001686 0.000004271 22 6 0.000000544 -0.000003316 -0.000002209 23 6 -0.000000279 0.000001606 0.000000431 24 6 0.000000106 -0.000000804 -0.000001590 25 6 0.000000003 0.000000613 0.000005690 26 6 0.000000270 -0.000001780 -0.000002077 27 6 -0.000000183 0.000000895 -0.000000855 28 6 0.000000145 -0.000001109 -0.000001785 29 6 -0.000000336 0.000001598 -0.000000624 30 6 -0.000000166 0.000000606 -0.000001094 31 6 -0.000000176 0.000001411 -0.000000858 32 1 0.000000210 -0.000001416 -0.000002197 33 1 0.000000306 -0.000001514 0.000001652 34 1 0.000000483 -0.000002611 0.000001107 35 1 -0.000000452 0.000002209 -0.000002766 36 1 -0.000000382 0.000001773 -0.000003091 37 1 -0.000000225 0.000000712 -0.000004511 38 1 -0.000000291 0.000001833 0.000001953 39 1 -0.000000588 0.000003466 0.000000832 40 1 0.000000214 -0.000001199 -0.000000166 41 1 -0.000000748 0.000004305 0.000000990 42 1 0.000000591 -0.000002906 0.000003819 43 1 0.000000741 -0.000004444 -0.000002377 44 1 -0.000000151 0.000001657 0.000006696 45 1 0.000000496 -0.000003106 -0.000002678 46 1 -0.000000302 0.000001659 -0.000000487 47 1 0.000000291 -0.000001858 -0.000002214 48 1 -0.000000519 0.000002937 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001845 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 0.000000051 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 92 139 DE= 1.91D-11 DEPred=-2.57D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00480 0.00563 0.00707 0.00733 Eigenvalues --- 0.00932 0.01007 0.01382 0.01536 0.01725 Eigenvalues --- 0.01858 0.01910 0.01967 0.02097 0.02107 Eigenvalues --- 0.02150 0.02167 0.02185 0.02201 0.02204 Eigenvalues --- 0.02212 0.02224 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02332 0.02500 0.02504 Eigenvalues --- 0.02599 0.02761 0.03172 0.03855 0.04011 Eigenvalues --- 0.05038 0.05339 0.05432 0.05603 0.05691 Eigenvalues --- 0.05695 0.06119 0.06474 0.06559 0.07351 Eigenvalues --- 0.07899 0.08183 0.08710 0.09343 0.12331 Eigenvalues --- 0.14658 0.15425 0.15698 0.15937 0.15975 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16024 Eigenvalues --- 0.16052 0.16128 0.16179 0.16561 0.17171 Eigenvalues --- 0.18004 0.19935 0.21986 0.22240 0.22348 Eigenvalues --- 0.22840 0.23127 0.23371 0.24086 0.24298 Eigenvalues --- 0.24553 0.24800 0.24961 0.25032 0.25472 Eigenvalues --- 0.25604 0.25858 0.26273 0.26929 0.27996 Eigenvalues --- 0.29013 0.29232 0.29962 0.31271 0.32310 Eigenvalues --- 0.32658 0.33000 0.34091 0.34514 0.34540 Eigenvalues --- 0.34616 0.34672 0.34800 0.35087 0.35173 Eigenvalues --- 0.35489 0.35496 0.35518 0.35637 0.35687 Eigenvalues --- 0.35787 0.35817 0.36016 0.36079 0.36302 Eigenvalues --- 0.36607 0.40921 0.41836 0.42205 0.42702 Eigenvalues --- 0.43129 0.43562 0.44728 0.45989 0.46468 Eigenvalues --- 0.46865 0.47160 0.47585 0.47795 0.48130 Eigenvalues --- 0.48447 0.49044 0.49743 0.50488 0.52310 Eigenvalues --- 0.52637 0.53508 0.55514 0.56503 0.61892 Eigenvalues --- 0.64651 0.65926 1.29209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.99656695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13879075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.276692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700255 2.596327 2 9 0 -3.549670 -1.002017 1.765904 3 9 0 -6.991679 -0.957355 -1.399763 4 8 0 -0.814808 0.237215 -1.265018 5 7 0 -2.120132 2.019274 0.700960 6 7 0 1.556029 -1.052314 0.249751 7 7 0 -1.849550 2.725951 -0.421230 8 7 0 -3.659765 3.572179 0.623237 9 7 0 8.634003 0.988706 -1.670992 10 6 0 -1.514325 -0.222064 -0.134152 11 6 0 -0.878574 -1.580377 0.289262 12 6 0 -1.368073 0.817732 1.004640 13 6 0 -2.998789 -0.433045 -0.467719 14 6 0 -0.819047 -2.561650 -0.885906 15 6 0 0.489755 -1.407731 0.898001 16 6 0 -3.943015 -0.807278 0.486944 17 6 0 -3.470908 -0.246508 -1.766917 18 6 0 2.659377 -0.983847 1.074634 19 6 0 -5.286035 -0.989792 0.207496 20 6 0 -4.809998 -0.418946 -2.100433 21 6 0 -3.204894 2.529796 1.300483 22 6 0 2.418030 -1.299637 2.383133 23 6 0 -5.695225 -0.787691 -1.101167 24 6 0 3.954503 -0.573916 0.498157 25 6 0 -2.799945 3.644697 -0.421996 26 6 0 5.152632 -0.726629 1.207190 27 6 0 3.991172 -0.017205 -0.786201 28 6 0 6.358192 -0.324351 0.655413 29 6 0 5.191308 0.386574 -1.349601 30 6 0 6.380427 0.235337 -0.627571 31 6 0 7.626717 0.651689 -1.204704 32 1 0 -1.529836 -1.997153 1.062287 33 1 0 -0.314052 1.082043 1.108822 34 1 0 -1.736547 0.429501 1.953008 35 1 0 -0.160756 -2.178888 -1.666577 36 1 0 -1.815322 -2.714713 -1.307448 37 1 0 -0.436284 -3.526726 -0.545888 38 1 0 -1.013356 1.183881 -1.365560 39 1 0 -2.758253 0.035243 -2.532144 40 1 0 -5.982872 -1.277195 0.984348 41 1 0 -5.163833 -0.271701 -3.113479 42 1 0 -3.614419 2.120714 2.212646 43 1 0 3.102978 -1.306409 3.217976 44 1 0 -2.867374 4.390619 -1.200685 45 1 0 5.153013 -1.173965 2.194856 46 1 0 3.065002 0.097161 -1.336655 47 1 0 7.281085 -0.447398 1.210476 48 1 0 5.211067 0.819261 -2.343376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599487 4.266339 6.292765 0.000000 5 N 5.073802 3.507974 6.083201 2.957139 0.000000 6 N 2.560102 5.326295 8.705931 3.094880 4.811695 7 N 5.960346 4.644535 6.400451 2.824265 1.353484 8 N 7.159482 4.716044 5.975857 4.772973 2.188156 9 N 9.347892 12.814722 15.748735 9.487338 11.060725 10 C 3.850935 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372678 2.392382 3.829941 12 C 3.663051 2.941151 6.368440 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920823 4.113496 6.398375 2.824427 5.019544 15 C 1.744963 4.151483 7.839287 3.014362 4.312156 16 C 5.234456 1.352176 3.588390 3.734436 3.370178 17 C 6.251616 3.613560 3.610532 2.746044 3.612310 18 C 2.534284 6.247435 9.963244 4.362904 5.657038 19 C 6.542926 2.333184 2.343834 4.864742 4.395558 20 C 7.400459 4.108158 2.353839 4.134007 4.585641 21 C 5.943217 3.578992 5.813028 4.189300 1.340437 22 C 1.715500 6.006912 10.147418 5.110985 5.868542 23 C 7.498081 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622537 11.116116 5.149082 6.608098 25 C 7.097743 5.190466 6.301234 4.032666 2.089301 26 C 4.705409 8.724567 12.423113 6.530785 7.790337 27 C 4.969013 8.021683 11.040080 4.836470 6.611122 28 C 6.079410 9.992905 13.521964 7.446834 8.796398 29 C 6.287242 9.382923 12.256991 6.008568 7.767088 30 C 6.759311 10.289149 13.447380 7.223416 8.786747 31 C 8.190315 11.682075 14.707977 8.451910 10.025114 32 H 2.775153 2.359047 6.080675 3.304545 4.075622 33 H 3.333959 3.904393 7.419087 2.568970 2.075253 34 H 3.346740 2.317685 6.385990 3.352949 2.059646 35 H 4.388160 4.965046 6.944411 2.535072 5.202783 36 H 4.787446 3.922598 5.467312 3.117163 5.151431 37 H 3.827445 4.627279 7.092530 3.850673 5.928582 38 H 5.212726 4.584441 6.350308 0.972474 2.488643 39 H 6.458864 4.491710 4.493265 2.328815 3.846627 40 H 6.949311 2.570413 2.608443 5.836263 5.086038 41 H 8.353300 5.191075 2.597685 4.752875 5.390977 42 H 5.823611 3.155189 5.824938 4.845568 2.127998 43 H 2.452356 6.816076 11.106190 6.150533 6.684041 44 H 8.043652 6.192471 6.756505 4.633350 3.130160 45 H 4.439001 8.714944 12.667350 7.041097 8.082520 46 H 4.898500 7.388365 10.112014 3.882998 5.893386 47 H 6.779917 10.859160 14.518444 8.493541 9.732777 48 H 7.108319 9.846509 12.367449 6.149212 8.028355 6 7 8 9 10 6 N 0.000000 7 N 5.130641 0.000000 8 N 6.980683 2.254749 0.000000 9 N 7.612669 10.699757 12.770064 0.000000 10 C 3.203712 2.980869 4.424119 10.335202 0.000000 11 C 2.491527 4.471247 5.864758 10.046487 1.558355 12 C 3.552085 2.430273 3.603373 10.355181 1.549004 13 C 4.652379 3.361870 4.203439 11.780963 1.536038 14 C 3.034600 5.407086 6.926113 10.128254 2.553861 15 C 1.297494 4.929507 6.487951 8.869690 2.547053 16 C 5.509609 4.206077 4.390723 12.886567 2.574251 17 C 5.475981 3.643513 4.508977 12.168147 2.548477 18 C 1.379310 6.027490 7.803377 6.864807 4.411493 19 C 6.842480 5.100144 4.860985 14.184873 3.864185 20 C 6.815485 4.634043 4.966940 13.524314 3.842719 21 C 6.049954 2.199939 1.323682 12.303012 3.533969 22 C 2.314203 6.502465 7.985701 7.766001 4.791796 23 C 7.380765 5.253305 5.111275 14.450158 4.328392 24 C 2.458302 6.739542 8.670803 5.389314 5.516493 25 C 6.441093 1.321873 1.355381 11.804637 4.085036 26 C 3.736083 7.975125 9.822377 4.831795 6.819245 27 C 2.841578 6.463137 8.567791 4.832244 5.547760 28 C 4.873936 8.822161 10.749113 3.509358 7.912673 29 C 4.224165 7.477181 9.611537 3.509701 6.842022 30 C 5.069768 8.601061 10.653848 2.595168 7.923369 31 C 6.470882 9.732216 11.800649 1.160012 9.244900 32 H 3.327987 4.960923 5.978865 10.940283 2.140712 33 H 2.964910 2.720523 4.198852 9.370366 2.164795 34 H 3.992233 3.305066 3.917076 10.999745 2.197762 35 H 2.808707 5.334825 7.110632 9.347805 2.830129 36 H 4.068716 5.512474 6.830411 11.092153 2.771375 37 H 3.274915 6.411616 7.883662 10.194365 3.500355 38 H 3.769820 1.992225 4.082005 9.654165 1.934946 39 H 5.247357 3.538588 4.824838 11.464474 2.713656 40 H 7.577944 5.923274 5.389217 15.027913 4.725702 41 H 7.554947 5.217144 5.567825 13.930171 4.711450 42 H 6.376096 3.227751 2.152911 12.899144 3.925107 43 H 3.356780 7.350597 8.733154 7.730575 5.807930 44 H 7.162108 2.101104 2.150446 12.003160 4.923930 45 H 4.091030 8.431437 10.132173 5.633757 7.126275 46 H 2.472847 5.648129 7.819170 5.649815 4.745329 47 H 5.836538 9.803117 11.670649 3.492226 8.900451 48 H 4.856583 7.561906 9.750436 3.492463 7.155133 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075242 0.000000 15 C 1.507546 2.900962 3.871065 2.495359 0.000000 16 C 3.166632 3.088525 1.393913 3.836888 4.492099 17 C 3.567530 3.638138 1.394850 3.628832 4.912949 18 C 3.672840 4.412589 5.890423 4.293322 2.217687 19 C 4.447604 4.387824 2.448954 4.860066 5.831913 20 C 4.745067 4.797676 2.438531 4.689771 6.168929 21 C 4.829891 2.528358 3.456508 6.032858 5.414475 22 C 3.915445 4.551711 6.182254 4.770531 2.436298 23 C 5.075605 5.073071 2.792454 5.193301 6.529556 24 C 4.941178 5.524765 7.021470 5.352896 3.586029 25 C 5.612393 3.475239 4.082844 6.531303 6.171835 26 C 6.160108 6.704154 8.326895 6.588574 4.722491 27 C 5.226333 5.711895 7.009559 5.442642 4.126745 28 C 7.354077 7.818023 9.424772 7.674238 5.972530 29 C 6.587733 6.982394 8.278114 6.710544 5.511428 30 C 7.538600 7.939934 9.404359 7.728020 6.302940 31 C 8.919307 9.263640 10.706128 9.042019 7.720027 32 H 1.093349 2.820118 2.635370 2.149263 2.110250 33 H 2.842331 1.091639 3.462483 4.184550 2.624791 34 H 2.746594 1.088989 2.863069 4.224716 3.073252 35 H 2.167668 4.191986 3.541138 1.090550 2.755886 36 H 2.171105 4.245461 2.704023 1.092561 3.447548 37 H 2.163648 4.706026 4.017885 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781114 3.754930 39 H 3.755496 3.879913 2.130493 3.635171 4.939395 40 H 5.160322 5.068086 3.424301 5.640280 6.474519 41 H 5.626253 5.705572 3.422498 5.392876 7.024641 42 H 4.988219 2.864107 3.753005 6.272133 5.569781 43 H 4.950271 5.422281 7.181829 5.813756 3.495924 44 H 6.467462 4.458350 4.880804 7.254569 7.021086 45 H 6.338494 6.921563 8.607563 6.861652 4.845870 46 H 4.583615 5.064883 6.148636 4.728455 3.726967 47 H 8.289289 8.743618 10.415966 8.630007 6.866006 48 H 7.054982 7.382026 8.513994 7.065200 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630847 6.796946 0.000000 19 C 1.383873 2.783067 7.992592 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513222 4.145789 6.840057 4.232407 4.778877 22 C 6.655888 7.280905 1.367532 8.011368 8.551163 23 C 2.364894 2.384049 8.635506 1.385959 1.384967 24 C 7.900973 7.770102 1.475710 9.254457 9.142930 25 C 4.685388 4.171389 7.312150 5.296734 4.834321 26 C 9.124475 9.134619 2.509991 10.489729 10.501859 27 C 8.074431 7.529742 2.484106 9.380828 8.907817 28 C 10.313896 10.123484 3.780464 11.671823 11.503569 29 C 9.393297 8.695339 3.763727 10.681462 10.061746 30 C 10.435642 9.928699 4.269675 11.760298 11.305884 31 C 11.783419 11.148099 5.704808 13.093049 12.514811 32 H 2.751410 3.851871 4.310040 3.981768 4.822137 33 H 4.138313 4.472210 3.620823 5.461273 5.724143 34 H 2.923605 4.159668 4.700345 4.202389 5.157165 35 H 4.563381 3.834223 4.110415 5.585211 4.990098 36 H 3.374200 3.007342 5.356598 4.161280 3.855834 37 H 4.556238 4.632459 4.321509 5.524826 5.586080 38 H 3.997423 2.871700 4.913508 5.045309 4.186118 39 H 3.350879 1.082974 6.587724 3.866006 2.145301 40 H 2.151569 3.865455 8.647698 1.082442 3.410000 41 H 3.839308 2.163298 8.902250 3.399921 1.083116 42 H 3.414551 4.632629 7.091819 4.060810 5.146060 43 H 7.573221 8.317963 2.212406 8.918451 9.575399 44 H 5.569850 4.710395 8.037844 6.064794 5.264528 45 H 9.262243 9.535608 2.740303 10.628134 10.875714 46 H 7.297658 6.559066 2.673467 8.561874 7.928767 47 H 11.253152 11.158430 4.654719 12.618742 12.536236 48 H 9.718722 8.766120 4.630887 10.953026 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793265 8.844623 0.000000 24 C 7.844344 2.537826 9.783700 0.000000 25 C 2.091393 7.716376 5.337601 8.016605 0.000000 26 C 8.970020 3.031375 11.090908 1.400558 9.219883 27 C 7.913586 3.763521 9.722096 1.400302 7.724083 28 C 10.000744 4.411471 12.189549 2.421721 10.039205 29 C 9.061598 4.946482 10.952498 2.422073 8.679628 30 C 10.042923 5.207790 12.128159 2.794147 9.795164 31 C 11.275063 6.618963 13.399876 4.229302 10.875938 32 H 4.832786 4.220996 4.847040 5.694016 5.970490 33 H 3.238779 3.841946 6.110399 4.619056 3.884619 34 H 2.644441 4.520557 5.145938 5.959152 4.136297 35 H 6.343652 4.880919 5.734585 4.919082 6.513713 36 H 6.019724 5.791727 4.337005 6.413587 6.495814 37 H 6.910553 4.656844 5.955427 5.393341 7.551924 38 H 3.704337 5.656410 5.086934 5.589536 3.183997 39 H 4.594705 7.261939 3.369082 7.390189 4.181223 40 H 4.723376 8.516587 2.161418 9.974087 6.027757 41 H 5.582910 9.420937 2.144300 9.812202 5.307563 42 H 1.080323 6.936736 4.875442 8.215174 3.150750 43 H 7.627745 1.079889 9.814909 2.942627 8.520995 44 H 3.135670 8.553261 5.900978 8.606433 1.080418 45 H 9.185443 2.744335 11.344481 2.162238 9.660071 46 H 7.223836 4.025722 8.807951 2.146646 6.915145 47 H 10.900804 5.074519 13.184996 3.404343 11.001699 48 H 9.329097 5.884783 11.093809 3.405026 8.709255 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803720 6.149686 8.073710 7.528156 8.391179 33 H 5.758959 4.830571 6.833913 6.069309 6.967641 34 H 7.025217 6.364714 8.232669 7.674910 8.519527 35 H 6.212865 4.763029 7.164330 5.943623 7.049475 36 H 7.669959 6.423677 8.739164 7.662416 8.737009 37 H 6.492288 5.654808 7.606788 6.901424 7.786356 38 H 6.948993 5.179147 7.790944 6.255701 7.490820 39 H 8.783233 6.971787 9.664336 8.044710 9.337179 40 H 11.151333 10.208035 12.382163 11.535932 12.559347 41 H 11.193953 9.449609 12.122886 10.524900 11.819761 42 H 9.272513 8.450373 10.385388 9.655965 10.560228 43 H 2.929246 4.299344 4.257650 5.300006 5.282696 44 H 9.813490 8.163355 10.525545 8.999828 10.154636 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145950 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282115 3.310853 0.000000 34 H 9.883887 2.593215 1.778188 0.000000 35 H 8.298810 3.058448 4.284859 4.731618 0.000000 36 H 10.024736 2.492396 4.744210 4.530216 1.775857 37 H 9.105228 2.474202 4.898343 4.856634 1.774408 38 H 8.657942 4.034869 2.573318 3.479223 3.482205 39 H 10.487598 4.308083 4.508497 4.616916 3.521161 40 H 13.918817 4.511535 6.141418 4.677862 6.460455 41 H 12.965116 5.798288 6.571211 6.156888 5.546320 42 H 11.840585 4.756642 3.631760 2.540476 6.742606 43 H 6.622572 5.156267 4.672187 5.294764 5.939026 44 H 11.140267 6.907509 4.774929 5.187968 7.120482 45 H 4.583583 6.827944 6.013140 7.077827 6.645049 46 H 4.597190 5.590493 4.285832 5.829854 3.961662 47 H 2.675920 8.947403 7.748266 9.090544 8.164343 48 H 2.675821 8.060428 6.520251 8.178030 6.188978 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816086 0.000000 39 H 3.154561 4.693013 2.392687 0.000000 40 H 4.968627 6.177916 6.022878 4.948371 0.000000 41 H 4.521347 6.287880 4.732906 2.493788 4.298143 42 H 6.245731 7.042984 4.521807 5.253117 4.320194 43 H 6.830260 5.623420 6.644889 8.319732 9.356421 44 H 7.183589 8.308027 3.707794 4.555655 6.826772 45 H 7.949700 6.654878 7.500674 9.294883 11.201961 46 H 5.632499 5.100673 4.220758 5.945026 9.441394 47 H 9.706970 8.492635 8.837125 10.725132 13.291811 48 H 7.932986 7.349227 6.311300 8.010018 11.864786 41 42 43 44 45 41 H 0.000000 42 H 6.040856 0.000000 43 H 10.464134 7.607843 0.000000 44 H 5.538026 4.166697 9.360865 0.000000 45 H 11.637431 9.366061 2.294985 10.335420 0.000000 46 H 8.426558 7.829876 4.766142 7.324299 4.295011 47 H 13.175865 11.238841 4.714290 11.498318 2.454708 48 H 10.460488 10.017001 6.315943 8.906265 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833844 0.0627081 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550007671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128862607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2739 1890. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003518 -0.000002340 2 9 0.000000392 -0.000002302 -0.000000312 3 9 -0.000000371 0.000002060 0.000000489 4 8 -0.000000354 0.000001686 0.000000638 5 7 0.000000070 -0.000001018 0.000003232 6 7 -0.000000053 -0.000000469 -0.000001613 7 7 -0.000000127 0.000000472 0.000004101 8 7 0.000000409 -0.000000749 0.000005805 9 7 -0.000000372 0.000002009 -0.000000612 10 6 0.000000029 0.000000184 0.000000209 11 6 0.000000024 -0.000000347 -0.000001757 12 6 0.000000343 -0.000001387 0.000001479 13 6 -0.000000145 0.000000677 0.000000320 14 6 -0.000000274 0.000001166 -0.000003145 15 6 0.000000278 -0.000001263 -0.000001981 16 6 0.000000242 -0.000000509 -0.000000046 17 6 -0.000000499 0.000002450 0.000000524 18 6 0.000000254 -0.000001530 -0.000001779 19 6 -0.000000129 -0.000000145 -0.000000061 20 6 -0.000000412 0.000002928 0.000000693 21 6 0.000000469 -0.000001615 0.000004385 22 6 0.000000545 -0.000003352 -0.000002194 23 6 -0.000000246 0.000001598 0.000000544 24 6 0.000000120 -0.000000830 -0.000001604 25 6 0.000000039 0.000000670 0.000005723 26 6 0.000000346 -0.000001862 -0.000002133 27 6 -0.000000163 0.000001000 -0.000000900 28 6 0.000000111 -0.000001070 -0.000002002 29 6 -0.000000188 0.000001633 -0.000000471 30 6 -0.000000041 0.000000688 -0.000001133 31 6 -0.000000436 0.000001244 -0.000000732 32 1 0.000000208 -0.000001430 -0.000002170 33 1 0.000000317 -0.000001497 0.000001674 34 1 0.000000449 -0.000002621 0.000001104 35 1 -0.000000457 0.000002207 -0.000002763 36 1 -0.000000383 0.000001762 -0.000003094 37 1 -0.000000213 0.000000711 -0.000004525 38 1 -0.000000271 0.000001846 0.000001968 39 1 -0.000000580 0.000003423 0.000000832 40 1 0.000000231 -0.000001166 -0.000000141 41 1 -0.000000748 0.000004288 0.000000994 42 1 0.000000580 -0.000002883 0.000003836 43 1 0.000000761 -0.000004414 -0.000002385 44 1 -0.000000162 0.000001668 0.000006703 45 1 0.000000491 -0.000003197 -0.000002669 46 1 -0.000000332 0.000001697 -0.000000477 47 1 0.000000273 -0.000001903 -0.000002217 48 1 -0.000000553 0.000003010 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001849 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 0.000000080 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 92 140 DE= -2.46D-11 DEPred=-1.28D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00291 0.00367 0.00495 0.00673 0.00739 Eigenvalues --- 0.00918 0.00933 0.01432 0.01539 0.01725 Eigenvalues --- 0.01866 0.01907 0.01974 0.02101 0.02113 Eigenvalues --- 0.02149 0.02167 0.02192 0.02200 0.02206 Eigenvalues --- 0.02211 0.02224 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02331 0.02497 0.02508 Eigenvalues --- 0.02607 0.02803 0.03183 0.03810 0.03996 Eigenvalues --- 0.05033 0.05361 0.05435 0.05602 0.05679 Eigenvalues --- 0.05700 0.06102 0.06476 0.06570 0.07337 Eigenvalues --- 0.07912 0.08193 0.08765 0.09349 0.12332 Eigenvalues --- 0.14681 0.15415 0.15752 0.15943 0.15977 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16029 Eigenvalues --- 0.16052 0.16137 0.16202 0.16664 0.17166 Eigenvalues --- 0.17989 0.19932 0.21984 0.22216 0.22317 Eigenvalues --- 0.22840 0.23112 0.23383 0.24084 0.24316 Eigenvalues --- 0.24547 0.24801 0.24980 0.25030 0.25469 Eigenvalues --- 0.25643 0.25880 0.26271 0.26929 0.28029 Eigenvalues --- 0.29008 0.29238 0.29981 0.31312 0.32324 Eigenvalues --- 0.32658 0.33109 0.34192 0.34516 0.34541 Eigenvalues --- 0.34666 0.34674 0.34814 0.35169 0.35203 Eigenvalues --- 0.35489 0.35496 0.35538 0.35637 0.35696 Eigenvalues --- 0.35807 0.35871 0.36016 0.36078 0.36303 Eigenvalues --- 0.36669 0.41008 0.41869 0.42264 0.42703 Eigenvalues --- 0.43168 0.43570 0.44837 0.45993 0.46482 Eigenvalues --- 0.46873 0.47396 0.47580 0.47801 0.48130 Eigenvalues --- 0.48812 0.49058 0.50356 0.50624 0.52341 Eigenvalues --- 0.53067 0.53508 0.55699 0.56620 0.62129 Eigenvalues --- 0.64881 0.66200 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.92447737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90798976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19210 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 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0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D106 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.664451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763634 -1.700288 2.596319 2 9 0 -3.549655 -1.002006 1.765919 3 9 0 -6.991703 -0.957346 -1.399708 4 8 0 -0.814821 0.237168 -1.265052 5 7 0 -2.120103 2.019267 0.700908 6 7 0 1.556021 -1.052334 0.249748 7 7 0 -1.849519 2.725919 -0.421297 8 7 0 -3.659669 3.572237 0.623208 9 7 0 8.633978 0.988800 -1.670943 10 6 0 -1.514327 -0.222091 -0.134171 11 6 0 -0.878582 -1.580402 0.289256 12 6 0 -1.368058 0.817719 1.004603 13 6 0 -2.998796 -0.433064 -0.467718 14 6 0 -0.819061 -2.561686 -0.885904 15 6 0 0.489748 -1.407757 0.897994 16 6 0 -3.943012 -0.807276 0.486961 17 6 0 -3.470929 -0.246535 -1.766912 18 6 0 2.659367 -0.983864 1.074634 19 6 0 -5.286039 -0.989782 0.207532 20 6 0 -4.810024 -0.418965 -2.100410 21 6 0 -3.204824 2.529843 1.300457 22 6 0 2.418020 -1.299665 2.383130 23 6 0 -5.695243 -0.787691 -1.101128 24 6 0 3.954490 -0.573916 0.498163 25 6 0 -2.799875 3.644707 -0.422048 26 6 0 5.152627 -0.726692 1.207169 27 6 0 3.991148 -0.017119 -0.786158 28 6 0 6.358183 -0.324390 0.655403 29 6 0 5.191281 0.386684 -1.349546 30 6 0 6.380408 0.235385 -0.627543 31 6 0 7.626696 0.651763 -1.204665 32 1 0 -1.529844 -1.997170 1.062286 33 1 0 -0.314033 1.082021 1.108780 34 1 0 -1.736535 0.429507 1.952977 35 1 0 -0.160780 -2.178928 -1.666584 36 1 0 -1.815340 -2.714757 -1.307436 37 1 0 -0.436290 -3.526758 -0.545883 38 1 0 -1.013350 1.183837 -1.365597 39 1 0 -2.758280 0.035202 -2.532149 40 1 0 -5.982867 -1.277169 0.984398 41 1 0 -5.163871 -0.271727 -3.113452 42 1 0 -3.614345 2.120790 2.212633 43 1 0 3.102968 -1.306430 3.217973 44 1 0 -2.867294 4.390622 -1.200744 45 1 0 5.153015 -1.174097 2.194805 46 1 0 3.064971 0.097295 -1.336591 47 1 0 7.281082 -0.447485 1.210446 48 1 0 5.211032 0.819439 -2.343291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447654 0.000000 3 F 8.755881 4.676631 0.000000 4 O 4.599505 4.266339 6.292763 0.000000 5 N 5.073816 3.507984 6.083198 2.957133 0.000000 6 N 2.560102 5.326278 8.705936 3.094887 4.811669 7 N 5.960360 4.644545 6.400452 2.824253 1.353484 8 N 7.159490 4.716098 5.975932 4.772984 2.188154 9 N 9.347890 12.814688 15.748744 9.487334 11.060642 10 C 3.850941 2.891568 5.669553 1.406812 2.467389 11 C 2.834394 3.106397 6.372679 2.392384 3.829941 12 C 3.663063 2.941150 6.368434 2.407166 1.449662 13 C 5.014984 2.369867 4.133616 2.419649 2.855120 14 C 3.920818 4.113503 6.398390 2.824421 5.019543 15 C 1.744964 4.151470 7.839286 3.014373 4.312152 16 C 5.234442 1.352177 3.588392 3.734434 3.370180 17 C 6.251617 3.613561 3.610532 2.746041 3.612302 18 C 2.534284 6.247412 9.963244 4.362916 5.657014 19 C 6.542910 2.333184 2.343835 4.864740 4.395560 20 C 7.400454 4.108158 2.353839 4.134003 4.585633 21 C 5.943226 3.579039 5.813074 4.189309 1.340436 22 C 1.715501 6.006887 10.147410 5.111003 5.868538 23 C 7.498069 3.587399 1.341172 4.989561 4.889578 24 C 3.981525 7.622510 11.116118 5.149089 6.608054 25 C 7.097754 5.190502 6.301281 4.032669 2.089301 26 C 4.705410 8.724546 12.423113 6.530799 7.790326 27 C 4.969010 8.021646 11.040085 4.836460 6.611023 28 C 6.079411 9.992881 13.521966 7.446844 8.796370 29 C 6.287238 9.382885 12.256999 6.008557 7.766983 30 C 6.759310 10.289117 13.447386 7.223416 8.786677 31 C 8.190314 11.682043 14.707986 8.451908 10.025037 32 H 2.775147 2.359043 6.080670 3.304546 4.075630 33 H 3.333974 3.904388 7.419084 2.568977 2.075253 34 H 3.346754 2.317676 6.385972 3.352949 2.059645 35 H 4.388163 4.965047 6.944422 2.535057 5.202769 36 H 4.787438 3.922611 5.467334 3.117161 5.151438 37 H 3.827433 4.627293 7.092554 3.850666 5.928583 38 H 5.212738 4.584446 6.350318 0.972474 2.488632 39 H 6.458870 4.491710 4.493266 2.328811 3.846614 40 H 6.949287 2.570410 2.608447 5.836261 5.086040 41 H 8.353298 5.191075 2.597683 4.752872 5.390967 42 H 5.823620 3.155248 5.824987 4.845582 2.127999 43 H 2.452358 6.816049 11.106179 6.150551 6.684036 44 H 8.043664 6.192507 6.756560 4.633354 3.130161 45 H 4.439004 8.714930 12.667346 7.041117 8.082545 46 H 4.898494 7.388323 10.112020 3.882972 5.893248 47 H 6.779918 10.859139 14.518445 8.493555 9.732768 48 H 7.108314 9.846467 12.367459 6.149191 8.028218 6 7 8 9 10 6 N 0.000000 7 N 5.130614 0.000000 8 N 6.980655 2.254747 0.000000 9 N 7.612671 10.699669 12.769927 0.000000 10 C 3.203706 2.980866 4.424143 10.335183 0.000000 11 C 2.491528 4.471243 5.864781 10.046491 1.558355 12 C 3.552062 2.430272 3.603375 10.355121 1.549002 13 C 4.652377 3.361869 4.203487 11.780954 1.536038 14 C 3.034612 5.407076 6.926144 10.128287 2.553860 15 C 1.297493 4.929501 6.487951 8.869691 2.547054 16 C 5.509600 4.206081 4.390783 12.886549 2.574250 17 C 5.475989 3.643506 4.509026 12.168157 2.548477 18 C 1.379310 6.027468 7.803337 6.864807 4.411489 19 C 6.842477 5.100150 4.861057 14.184863 3.864185 20 C 6.815492 4.634038 4.967001 13.524328 3.842717 21 C 6.049928 2.199939 1.323682 12.302897 3.533989 22 C 2.314203 6.502464 7.985678 7.765998 4.791798 23 C 7.380768 5.253305 5.111347 14.450162 4.328391 24 C 2.458302 6.739499 8.670735 5.389314 5.516483 25 C 6.441066 1.321873 1.355381 11.804515 4.085051 26 C 3.736076 7.975116 9.822339 4.831796 6.819244 27 C 2.841586 6.463032 8.567660 4.832245 5.547734 28 C 4.873932 8.822134 10.749051 3.509359 7.912667 29 C 4.224171 7.477068 9.611390 3.509701 6.841996 30 C 5.069770 8.600988 10.653736 2.595168 7.923354 31 C 6.470885 9.732135 11.800522 1.160012 9.244883 32 H 3.327988 4.960926 5.978899 10.940286 2.140714 33 H 2.964880 2.720525 4.198837 9.370297 2.164796 34 H 3.992214 3.305065 3.917076 10.999689 2.197759 35 H 2.808727 5.334801 7.110644 9.347849 2.830121 36 H 4.068728 5.512474 6.830463 11.092192 2.771379 37 H 3.274921 6.411607 7.883696 10.194400 3.500356 38 H 3.769810 1.992210 4.082010 9.654129 1.934948 39 H 5.247369 3.538573 4.824873 11.464492 2.713654 40 H 7.577935 5.923281 5.389290 15.027894 4.725699 41 H 7.554960 5.217136 5.567882 13.930198 4.711449 42 H 6.376074 3.227751 2.152911 12.899031 3.925132 43 H 3.356779 7.350596 8.733124 7.730566 5.807932 44 H 7.162082 2.101105 2.150445 12.003031 4.923944 45 H 4.091018 8.431464 10.132176 5.633759 7.126281 46 H 2.472862 5.647978 7.819004 5.649815 4.745292 47 H 5.836532 9.803110 11.670606 3.492227 8.900450 48 H 4.856592 7.561754 9.750249 3.492462 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528140 0.000000 14 C 1.532143 3.910984 3.075249 0.000000 15 C 1.507546 2.900957 3.871063 2.495361 0.000000 16 C 3.166630 3.088520 1.393912 3.836898 4.492092 17 C 3.567533 3.638132 1.394851 3.628843 4.912954 18 C 3.672841 4.412569 5.890420 4.293332 2.217687 19 C 4.447605 4.387820 2.448954 4.860080 5.831908 20 C 4.745069 4.797669 2.438530 4.689783 6.168932 21 C 4.829912 2.528361 3.456545 6.032885 5.414475 22 C 3.915445 4.551707 6.182251 4.770533 2.436298 23 C 5.075606 5.073064 2.792453 5.193315 6.529554 24 C 4.941179 5.524731 7.021464 5.352912 3.586028 25 C 5.612405 3.475241 4.082876 6.531317 6.171833 26 C 6.160103 6.704145 8.326894 6.588567 4.722487 27 C 5.226341 5.711818 7.009546 5.442691 4.126748 28 C 7.354074 7.818002 9.424769 7.674240 5.972526 29 C 6.587741 6.982316 8.278102 6.710593 5.511431 30 C 7.538603 7.939882 9.404352 7.728047 6.302940 31 C 8.919311 9.263585 10.706121 9.042050 7.720027 32 H 1.093350 2.820125 2.635367 2.149263 2.110249 33 H 2.842329 1.091639 3.462482 4.184545 2.624784 34 H 2.746596 1.088990 2.863057 4.224718 3.073250 35 H 2.167667 4.191975 3.541138 1.090550 2.755893 36 H 2.171106 4.245465 2.704038 1.092561 3.447549 37 H 2.163649 4.706026 4.017896 1.092471 2.726259 38 H 3.224550 2.424399 2.713403 3.781111 3.754931 39 H 3.755499 3.879906 2.130493 3.635178 4.939403 40 H 5.160319 5.068079 3.424300 5.640292 6.474508 41 H 5.626256 5.705565 3.422498 5.392889 7.024647 42 H 4.988246 2.864112 3.753045 6.272170 5.569784 43 H 4.950271 5.422277 7.181825 5.813759 3.495925 44 H 6.467474 4.458352 4.880837 7.254583 7.021085 45 H 6.338482 6.921582 8.607565 6.861622 4.845861 46 H 4.583630 5.064776 6.148618 4.728531 3.726973 47 H 8.289283 8.743611 10.415965 8.629997 6.866001 48 H 7.054994 7.381926 8.513978 7.065268 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796953 0.000000 19 C 1.383875 2.783068 7.992583 0.000000 20 C 2.756263 1.390730 8.135836 2.424668 0.000000 21 C 3.513269 4.145822 6.840021 4.232458 4.778915 22 C 6.655873 7.280910 1.367531 8.011354 8.551163 23 C 2.364893 2.384049 8.635504 1.385957 1.384967 24 C 7.900958 7.770109 1.475710 9.254447 9.142938 25 C 4.685426 4.171420 7.312117 5.296779 4.834359 26 C 9.124464 9.134628 2.509989 10.489720 10.501866 27 C 8.074409 7.529748 2.484106 9.380815 8.907827 28 C 10.313883 10.123493 3.780463 11.671814 11.503578 29 C 9.393275 8.695346 3.763727 10.681450 10.061758 30 C 10.435625 9.928708 4.269674 11.760288 11.305896 31 C 11.783401 11.148109 5.704808 13.093040 12.514824 32 H 2.751405 3.851869 4.310039 3.981763 4.822132 33 H 4.138308 4.472209 3.620796 5.461269 5.724141 34 H 2.923589 4.159655 4.700326 4.202373 5.157149 35 H 4.563384 3.834227 4.110435 5.585218 4.990105 36 H 3.374217 3.007360 5.356608 4.161301 3.855854 37 H 4.556254 4.632473 4.321513 5.524848 5.586097 38 H 3.997428 2.871709 4.913503 5.045318 4.186128 39 H 3.350879 1.082974 6.587738 3.866007 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410001 41 H 3.839308 2.163298 8.902262 3.399920 1.083116 42 H 3.414606 4.632664 7.091783 4.060868 5.146099 43 H 7.573204 8.317967 2.212404 8.918434 9.575398 44 H 5.569889 4.710430 8.037814 6.064842 5.264573 45 H 9.262235 9.535616 2.740300 10.628126 10.875718 46 H 7.297632 6.559069 2.673467 8.561859 7.928777 47 H 11.253141 11.158440 4.654717 12.618734 12.536245 48 H 9.718697 8.766126 4.630887 10.953012 10.100208 21 22 23 24 25 21 C 0.000000 22 C 6.888664 0.000000 23 C 4.793310 8.844615 0.000000 24 C 7.844283 2.537825 9.783699 0.000000 25 C 2.091394 7.716364 5.337645 8.016547 0.000000 26 C 8.969989 3.031378 11.090907 1.400557 9.219857 27 C 7.913469 3.763514 9.722096 1.400302 7.723959 28 C 10.000693 4.411472 12.189550 2.421720 10.039157 29 C 9.061470 4.946476 10.952500 2.422072 8.679490 30 C 10.042828 5.207787 12.128161 2.794147 9.795065 31 C 11.274957 6.618961 13.399880 4.229303 10.875826 32 H 4.832818 4.220993 4.847034 5.694016 5.970512 33 H 3.238765 3.841941 6.110395 4.619012 3.884611 34 H 2.644441 4.520553 5.145920 5.959120 4.136297 35 H 6.343663 4.880932 5.734593 4.919109 6.513710 36 H 6.019768 5.791727 4.337026 6.413605 6.495846 37 H 6.910584 4.656839 5.955448 5.393353 7.551939 38 H 3.704340 5.656416 5.086943 5.589520 3.183998 39 H 4.594726 7.261951 3.369083 7.390203 4.181242 40 H 4.723426 8.516564 2.161419 9.974069 6.027802 41 H 5.582943 9.420942 2.144300 9.812217 5.307598 42 H 1.080323 6.936715 4.875490 8.215115 3.150751 43 H 7.627720 1.079889 9.814899 2.942623 8.520978 44 H 3.135671 8.553249 5.901029 8.606374 1.080418 45 H 9.185450 2.744345 11.344477 2.162237 9.660085 46 H 7.223687 4.025714 8.807951 2.146647 6.914980 47 H 10.900771 5.074522 13.184996 3.404342 11.001671 48 H 9.328935 5.884775 11.093812 3.405026 8.709073 26 27 28 29 30 26 C 0.000000 27 C 2.413685 0.000000 28 C 1.385518 2.788434 0.000000 29 C 2.788888 1.385923 2.426337 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720183 2.453946 2.454079 1.435156 32 H 6.803714 6.149691 8.073706 7.528162 8.391181 33 H 5.758949 4.830475 6.833887 6.069213 6.967579 34 H 7.025210 6.364644 8.232650 7.674838 8.519480 35 H 6.212868 4.763095 7.164343 5.943688 7.049514 36 H 7.669954 6.423728 8.739169 7.662469 8.737040 37 H 6.492269 5.654865 7.606781 6.901482 7.786383 38 H 6.948993 5.179097 7.790936 6.255649 7.490790 39 H 8.783247 6.971801 9.664352 8.044726 9.337195 40 H 11.151317 10.208015 12.382146 11.535912 12.559328 41 H 11.193967 9.449630 12.122903 10.524925 11.819784 42 H 9.272481 8.450262 10.385336 9.655843 10.560134 43 H 2.929254 4.299331 4.257651 5.299992 5.282688 44 H 9.813464 8.163229 10.525496 8.999684 10.154534 45 H 1.084249 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083454 3.871835 2.145951 3.393219 47 H 2.146693 3.872377 1.083959 3.408323 2.157714 48 H 3.872945 2.147699 3.408294 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282049 3.310858 0.000000 34 H 9.883835 2.593225 1.778189 0.000000 35 H 8.298852 3.058448 4.284847 4.731612 0.000000 36 H 10.024772 2.492392 4.744212 4.530221 1.775857 37 H 9.105260 2.474208 4.898336 4.856642 1.774407 38 H 8.657909 4.034872 2.573316 3.479217 3.482191 39 H 10.487616 4.308080 4.508496 4.616904 3.521162 40 H 13.918799 4.511527 6.141410 4.677843 6.460462 41 H 12.965142 5.798283 6.571210 6.156871 5.546329 42 H 11.840480 4.756683 3.631748 2.540478 6.742626 43 H 6.622564 5.156264 4.672183 5.294760 5.939040 44 H 11.140149 6.907530 4.774923 5.187968 7.120479 45 H 4.583585 6.827932 6.013163 7.077847 6.645029 46 H 4.597191 5.590503 4.285697 5.829760 3.961761 47 H 2.675921 8.947396 7.748258 9.090539 8.164343 48 H 2.675821 8.060438 6.520130 8.177938 6.189063 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980654 4.816081 0.000000 39 H 3.154574 4.693022 2.392695 0.000000 40 H 4.968646 6.177938 6.022884 4.948371 0.000000 41 H 4.521366 6.287898 4.732916 2.493790 4.298143 42 H 6.245784 7.043028 4.521813 5.253140 4.320253 43 H 6.830261 5.623416 6.644894 8.319742 9.356394 44 H 7.183621 8.308040 3.707797 4.555679 6.826822 45 H 7.949672 6.654826 7.500691 9.294895 11.201944 46 H 5.632577 5.100765 4.220677 5.945038 9.441373 47 H 9.706963 8.492611 8.837127 10.725148 13.291795 48 H 7.933060 7.349309 6.311228 8.010033 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040890 0.000000 43 H 10.464138 7.607815 0.000000 44 H 5.538070 4.166698 9.360849 0.000000 45 H 11.637439 9.366066 2.295011 10.335434 0.000000 46 H 8.426581 7.829738 4.766125 7.324131 4.295011 47 H 13.175881 11.238806 4.714296 11.498290 2.454709 48 H 10.460517 10.016848 6.315925 8.906072 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550510629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129366712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3013 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2956. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2405 664. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000797 -0.000003708 -0.000002301 2 9 0.000000365 -0.000002235 -0.000000755 3 9 0.000000092 0.000002050 0.000000733 4 8 0.000000265 0.000001337 0.000000773 5 7 0.000001616 -0.000000856 0.000003284 6 7 0.000000648 0.000000092 -0.000002208 7 7 0.000000145 0.000000879 0.000004527 8 7 -0.000000310 -0.000000392 0.000006116 9 7 0.000000277 0.000002188 -0.000000898 10 6 -0.000000091 0.000000383 -0.000000272 11 6 0.000000080 -0.000000776 -0.000001707 12 6 -0.000000142 -0.000001036 0.000002110 13 6 0.000000013 0.000000707 -0.000000319 14 6 -0.000000235 0.000001142 -0.000003204 15 6 -0.000000436 -0.000001329 -0.000001374 16 6 -0.000001136 -0.000000994 0.000000350 17 6 -0.000000112 0.000002259 0.000001064 18 6 -0.000000244 -0.000002031 -0.000002329 19 6 0.000001381 -0.000000131 0.000001092 20 6 -0.000000891 0.000002922 0.000000840 21 6 -0.000000226 -0.000001622 0.000003900 22 6 0.000000503 -0.000002983 -0.000001995 23 6 -0.000000985 0.000001770 -0.000000716 24 6 0.000000103 -0.000000642 -0.000001432 25 6 -0.000000216 0.000000195 0.000005635 26 6 0.000000380 -0.000001973 -0.000001659 27 6 -0.000000181 0.000000885 -0.000001115 28 6 0.000000628 -0.000001204 -0.000001344 29 6 -0.000000557 0.000001836 -0.000000916 30 6 -0.000000021 0.000000712 -0.000001346 31 6 -0.000001179 0.000001000 -0.000000340 32 1 0.000000263 -0.000001168 -0.000002461 33 1 0.000000239 -0.000001641 0.000001618 34 1 0.000000681 -0.000002615 0.000001112 35 1 -0.000000387 0.000002227 -0.000002846 36 1 -0.000000293 0.000001886 -0.000003005 37 1 -0.000000338 0.000000771 -0.000004378 38 1 -0.000000560 0.000001754 0.000001918 39 1 -0.000000616 0.000003435 0.000000776 40 1 -0.000000047 -0.000001210 -0.000000310 41 1 -0.000000760 0.000004299 0.000000907 42 1 0.000000861 -0.000002887 0.000003836 43 1 0.000000659 -0.000004533 -0.000002335 44 1 -0.000000021 0.000001598 0.000006667 45 1 0.000000514 -0.000003040 -0.000002979 46 1 -0.000000231 0.000001666 -0.000000398 47 1 0.000000247 -0.000001899 -0.000002293 48 1 -0.000000540 0.000002908 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006667 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000833 RMS 0.000000189 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 74 84 92 141 DE= 1.82D-11 DEPred=-7.66D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00312 0.00330 0.00476 0.00567 0.00724 Eigenvalues --- 0.00800 0.00940 0.01253 0.01537 0.01642 Eigenvalues --- 0.01739 0.01874 0.01965 0.02100 0.02105 Eigenvalues --- 0.02150 0.02166 0.02186 0.02200 0.02204 Eigenvalues --- 0.02212 0.02226 0.02228 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02316 0.02374 0.02501 Eigenvalues --- 0.02522 0.02702 0.03221 0.03775 0.03972 Eigenvalues --- 0.05037 0.05304 0.05425 0.05538 0.05612 Eigenvalues --- 0.05696 0.06098 0.06443 0.06566 0.07243 Eigenvalues --- 0.07816 0.08190 0.08567 0.09342 0.12297 Eigenvalues --- 0.14642 0.15373 0.15513 0.15921 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16021 Eigenvalues --- 0.16052 0.16113 0.16167 0.16504 0.17165 Eigenvalues --- 0.17993 0.19847 0.21964 0.22002 0.22260 Eigenvalues --- 0.22829 0.23107 0.23311 0.24070 0.24313 Eigenvalues --- 0.24375 0.24793 0.24906 0.25033 0.25443 Eigenvalues --- 0.25622 0.25830 0.26208 0.26902 0.27922 Eigenvalues --- 0.28988 0.29219 0.29972 0.31061 0.32277 Eigenvalues --- 0.32654 0.32902 0.33858 0.34512 0.34540 Eigenvalues --- 0.34598 0.34669 0.34791 0.35071 0.35169 Eigenvalues --- 0.35490 0.35495 0.35508 0.35633 0.35667 Eigenvalues --- 0.35761 0.35807 0.36016 0.36078 0.36306 Eigenvalues --- 0.36528 0.40759 0.41691 0.42232 0.42698 Eigenvalues --- 0.43094 0.43546 0.44284 0.45959 0.46383 Eigenvalues --- 0.46543 0.46888 0.47594 0.47757 0.47988 Eigenvalues --- 0.48190 0.49037 0.49583 0.50463 0.52305 Eigenvalues --- 0.52518 0.53508 0.55339 0.56458 0.61675 Eigenvalues --- 0.64373 0.65785 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.19771191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74019 0.25981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19210 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87486 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09754 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85601 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20535 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12506 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 -0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92749 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 -0.00000 -0.00000 -0.00000 2.14146 A56 2.21420 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 -0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 -0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 -0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 -0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A71 2.07403 0.00000 -0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 -0.00000 0.00000 2.10756 A73 2.07781 -0.00000 -0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A76 2.09894 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 -0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 0.00000 -0.00000 3.13877 D3 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 0.00000 3.12251 D5 -2.84357 -0.00000 -0.00000 -0.00001 -0.00002 -2.84359 D6 -0.75779 -0.00000 -0.00001 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0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.994010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763637 -1.700289 2.596320 2 9 0 -3.549659 -1.001987 1.765919 3 9 0 -6.991696 -0.957344 -1.399719 4 8 0 -0.814814 0.237176 -1.265046 5 7 0 -2.120102 2.019271 0.700921 6 7 0 1.556022 -1.052328 0.249749 7 7 0 -1.849529 2.725927 -0.421285 8 7 0 -3.659698 3.572213 0.623214 9 7 0 8.633981 0.988787 -1.670949 10 6 0 -1.514324 -0.222084 -0.134168 11 6 0 -0.878581 -1.580396 0.289258 12 6 0 -1.368053 0.817725 1.004609 13 6 0 -2.998793 -0.433056 -0.467718 14 6 0 -0.819059 -2.561679 -0.885902 15 6 0 0.489748 -1.407753 0.897996 16 6 0 -3.943013 -0.807264 0.486960 17 6 0 -3.470921 -0.246536 -1.766915 18 6 0 2.659369 -0.983863 1.074633 19 6 0 -5.286038 -0.989771 0.207526 20 6 0 -4.810016 -0.418966 -2.100417 21 6 0 -3.204836 2.529828 1.300464 22 6 0 2.418023 -1.299665 2.383130 23 6 0 -5.695238 -0.787687 -1.101137 24 6 0 3.954492 -0.573916 0.498162 25 6 0 -2.799902 3.644697 -0.422040 26 6 0 5.152628 -0.726688 1.207171 27 6 0 3.991151 -0.017128 -0.786162 28 6 0 6.358185 -0.324389 0.655403 29 6 0 5.191283 0.386672 -1.349553 30 6 0 6.380410 0.235378 -0.627547 31 6 0 7.626698 0.651752 -1.204670 32 1 0 -1.529845 -1.997163 1.062286 33 1 0 -0.314028 1.082027 1.108780 34 1 0 -1.736523 0.429509 1.952985 35 1 0 -0.160767 -2.178927 -1.666576 36 1 0 -1.815335 -2.714741 -1.307442 37 1 0 -0.436300 -3.526754 -0.545877 38 1 0 -1.013356 1.183842 -1.365599 39 1 0 -2.758270 0.035196 -2.532152 40 1 0 -5.982870 -1.277154 0.984389 41 1 0 -5.163859 -0.271735 -3.113461 42 1 0 -3.614350 2.120769 2.212641 43 1 0 3.102972 -1.306435 3.217972 44 1 0 -2.867332 4.390609 -1.200738 45 1 0 5.153015 -1.174087 2.194808 46 1 0 3.064974 0.097283 -1.336596 47 1 0 7.281084 -0.447481 1.210446 48 1 0 5.211035 0.819421 -2.343301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599503 4.266339 6.292765 0.000000 5 N 5.073817 3.507970 6.083203 2.957138 0.000000 6 N 2.560102 5.326282 8.705932 3.094881 4.811669 7 N 5.960366 4.644528 6.400445 2.824261 1.353483 8 N 7.159492 4.716056 5.975898 4.772983 2.188155 9 N 9.347889 12.814692 15.748739 9.487329 11.060649 10 C 3.850943 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106403 6.372677 2.392383 3.829941 12 C 3.663064 2.941147 6.368440 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920816 4.113511 6.398386 2.824422 5.019544 15 C 1.744963 4.151475 7.839284 3.014370 4.312151 16 C 5.234449 1.352176 3.588391 3.734436 3.370176 17 C 6.251616 3.613560 3.610532 2.746043 3.612314 18 C 2.534284 6.247418 9.963241 4.362910 5.657015 19 C 6.542915 2.333184 2.343834 4.864741 4.395557 20 C 7.400455 4.108158 2.353839 4.134006 4.585645 21 C 5.943224 3.579003 5.813060 4.189308 1.340436 22 C 1.715500 6.006895 10.147411 5.110999 5.868538 23 C 7.498073 3.587400 1.341171 4.989563 4.889583 24 C 3.981525 7.622515 11.116115 5.149083 6.608057 25 C 7.097759 5.190469 6.301251 4.032671 2.089301 26 C 4.705409 8.724551 12.423111 6.530793 7.790326 27 C 4.969010 8.021650 11.040081 4.836455 6.611032 28 C 6.079410 9.992885 13.521963 7.446839 8.796372 29 C 6.287239 9.382889 12.256993 6.008552 7.766992 30 C 6.759309 10.289121 13.447381 7.223410 8.786683 31 C 8.190313 11.682046 14.707981 8.451902 10.025043 32 H 2.775150 2.359051 6.080667 3.304544 4.075626 33 H 3.333980 3.904389 7.419087 2.568971 2.075253 34 H 3.346748 2.317679 6.385987 3.352949 2.059645 35 H 4.388155 4.965058 6.944428 2.535065 5.202779 36 H 4.787439 3.922621 5.467328 3.117154 5.151434 37 H 3.827431 4.627294 7.092541 3.850668 5.928583 38 H 5.212746 4.584439 6.350307 0.972474 2.488641 39 H 6.458868 4.491710 4.493266 2.328814 3.846632 40 H 6.949297 2.570413 2.608444 5.836263 5.086036 41 H 8.353298 5.191075 2.597685 4.752874 5.390981 42 H 5.823612 3.155209 5.824980 4.845579 2.127998 43 H 2.452357 6.816058 11.106181 6.150547 6.684038 44 H 8.043670 6.192472 6.756521 4.633354 3.130160 45 H 4.439002 8.714936 12.667345 7.041111 8.082541 46 H 4.898494 7.388326 10.112015 3.882969 5.893261 47 H 6.779918 10.859145 14.518443 8.493550 9.732768 48 H 7.108315 9.846470 12.367453 6.149187 8.028231 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980658 2.254748 0.000000 9 N 7.612670 10.699687 12.769958 0.000000 10 C 3.203704 2.980866 4.424132 10.335182 0.000000 11 C 2.491527 4.471245 5.864769 10.046490 1.558355 12 C 3.552059 2.430273 3.603374 10.355123 1.549003 13 C 4.652375 3.361865 4.203464 11.780952 1.536038 14 C 3.034609 5.407080 6.926131 10.128281 2.553861 15 C 1.297494 4.929506 6.487948 8.869691 2.547053 16 C 5.509602 4.206070 4.390746 12.886550 2.574251 17 C 5.475983 3.643510 4.509013 12.168151 2.548477 18 C 1.379310 6.027476 7.803346 6.864806 4.411487 19 C 6.842476 5.100137 4.861016 14.184861 3.864185 20 C 6.815487 4.634039 4.966982 13.524322 3.842718 21 C 6.049927 2.199939 1.323682 12.302914 3.533981 22 C 2.314203 6.502471 7.985687 7.765997 4.791797 23 C 7.380765 5.253299 5.111314 14.450158 4.328392 24 C 2.458302 6.739511 8.670751 5.389314 5.516482 25 C 6.441073 1.321873 1.355381 11.804547 4.085042 26 C 3.736078 7.975125 9.822354 4.831795 6.819242 27 C 2.841585 6.463051 8.567683 4.832245 5.547734 28 C 4.873933 8.822146 10.749071 3.509358 7.912666 29 C 4.224170 7.477087 9.611418 3.509702 6.841996 30 C 5.069769 8.601004 10.653761 2.595168 7.923352 31 C 6.470884 9.732152 11.800550 1.160012 9.244882 32 H 3.327988 4.960923 5.978880 10.940285 2.140712 33 H 2.964877 2.720527 4.198846 9.370297 2.164795 34 H 3.992206 3.305066 3.917075 10.999684 2.197761 35 H 2.808717 5.334816 7.110645 9.347835 2.830128 36 H 4.068723 5.512468 6.830439 11.092181 2.771375 37 H 3.274928 6.411611 7.883680 10.194406 3.500355 38 H 3.769815 1.992220 4.082012 9.654139 1.934946 39 H 5.247361 3.538588 4.824873 11.464484 2.713655 40 H 7.577938 5.923267 5.389243 15.027896 4.725701 41 H 7.554952 5.217142 5.567870 13.930188 4.711450 42 H 6.376067 3.227751 2.152911 12.899041 3.925122 43 H 3.356780 7.350605 8.733136 7.730566 5.807932 44 H 7.162090 2.101104 2.150446 12.003070 4.923935 45 H 4.091020 8.431470 10.132186 5.633758 7.126279 46 H 2.472859 5.648000 7.819029 5.649815 4.745292 47 H 5.836533 9.803120 11.670626 3.492225 8.900449 48 H 4.856591 7.561778 9.750281 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166633 3.088522 1.393913 3.836901 4.492095 17 C 3.567528 3.638139 1.394850 3.628835 4.912950 18 C 3.672840 4.412567 5.890418 4.293328 2.217687 19 C 4.447605 4.387822 2.448954 4.860080 5.831909 20 C 4.745065 4.797677 2.438531 4.689776 6.168929 21 C 4.829901 2.528359 3.456531 6.032875 5.414469 22 C 3.915445 4.551706 6.182252 4.770530 2.436298 23 C 5.075605 5.073070 2.792453 5.193312 6.529553 24 C 4.941178 5.524730 7.021463 5.352909 3.586029 25 C 5.612398 3.475240 4.082856 6.531310 6.171835 26 C 6.160103 6.704142 8.326893 6.588566 4.722487 27 C 5.226339 5.711821 7.009545 5.442684 4.126747 28 C 7.354074 7.818000 9.424768 7.674238 5.972527 29 C 6.587739 6.982319 8.278100 6.710586 5.511431 30 C 7.538602 7.939883 9.404350 7.728042 6.302940 31 C 8.919309 9.263585 10.706118 9.042045 7.720027 32 H 1.093349 2.820123 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624784 34 H 2.746593 1.088989 2.863066 4.224717 3.073242 35 H 2.167667 4.191980 3.541146 1.090550 2.755887 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781109 3.754936 39 H 3.755493 3.879915 2.130493 3.635167 4.939397 40 H 5.160323 5.068083 3.424301 5.640296 6.474513 41 H 5.626251 5.705574 3.422498 5.392879 7.024642 42 H 4.988232 2.864108 3.753033 6.272156 5.569773 43 H 4.950271 5.422277 7.181827 5.813755 3.495924 44 H 6.467466 4.458351 4.880814 7.254575 7.021088 45 H 6.338483 6.921577 8.607564 6.861623 4.845862 46 H 4.583627 5.064781 6.148616 4.728522 3.726972 47 H 8.289283 8.743608 10.415964 8.629996 6.866002 48 H 7.054992 7.381931 8.513976 7.065259 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513243 4.145819 6.840024 4.232433 4.778910 22 C 6.655877 7.280908 1.367531 8.011357 8.551162 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900960 7.770104 1.475710 9.254448 9.142933 25 C 4.685396 4.171408 7.312130 5.296745 4.834342 26 C 9.124467 9.134623 2.509990 10.489721 10.501862 27 C 8.074411 7.529742 2.484106 9.380814 8.907821 28 C 10.313885 10.123488 3.780463 11.671815 11.503574 29 C 9.393276 8.695339 3.763727 10.681449 10.061751 30 C 10.435626 9.928702 4.269674 11.760286 11.305890 31 C 11.783402 11.148103 5.704807 13.093038 12.514818 32 H 2.751407 3.851863 4.310040 3.981763 4.822127 33 H 4.138311 4.472212 3.620796 5.461271 5.724145 34 H 2.923600 4.159667 4.700318 4.202384 5.157163 35 H 4.563394 3.834231 4.110422 5.585226 4.990110 36 H 3.374220 3.007344 5.356603 4.161301 3.855840 37 H 4.556250 4.632461 4.321518 5.524840 5.586084 38 H 3.997420 2.871700 4.913510 5.045307 4.186118 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414582 4.632663 7.091780 4.060847 5.146099 43 H 7.573209 8.317965 2.212405 8.918438 9.575397 44 H 5.569857 4.710413 8.037829 6.064803 5.264548 45 H 9.262238 9.535611 2.740301 10.628128 10.875714 46 H 7.297633 6.559063 2.673466 8.561857 7.928771 47 H 11.253144 11.158435 4.654719 12.618735 12.536241 48 H 9.718698 8.766120 4.630887 10.953010 10.100201 21 22 23 24 25 21 C 0.000000 22 C 6.888666 0.000000 23 C 4.793296 8.844616 0.000000 24 C 7.844291 2.537824 9.783698 0.000000 25 C 2.091393 7.716374 5.337618 8.016565 0.000000 26 C 8.969995 3.031378 11.090906 1.400558 9.219874 27 C 7.913483 3.763515 9.722093 1.400302 7.723985 28 C 10.000702 4.411472 12.189548 2.421720 10.039178 29 C 9.061486 4.946476 10.952496 2.422072 8.679519 30 C 10.042842 5.207787 12.128158 2.794146 9.795091 31 C 11.274973 6.618960 13.399876 4.229302 10.875855 32 H 4.832801 4.220995 4.847032 5.694017 5.970498 33 H 3.238771 3.841943 6.110399 4.619012 3.884618 34 H 2.644440 4.520545 5.145935 5.959113 4.136296 35 H 6.343663 4.880920 5.734600 4.919097 6.513716 36 H 6.019750 5.791726 4.337020 6.413599 6.495826 37 H 6.910569 4.656842 5.955437 5.393360 7.551931 38 H 3.704343 5.656424 5.086933 5.589529 3.184001 39 H 4.594731 7.261946 3.369083 7.390197 4.181244 40 H 4.723398 8.516571 2.161418 9.974073 6.027765 41 H 5.582944 9.420939 2.144300 9.812210 5.307587 42 H 1.080323 6.936710 4.875482 8.215116 3.150750 43 H 7.627725 1.079889 9.814901 2.942624 8.520992 44 H 3.135670 8.553263 5.900993 8.606396 1.080418 45 H 9.185452 2.744343 11.344477 2.162237 9.660097 46 H 7.223703 4.025714 8.807946 2.146646 6.915008 47 H 10.900780 5.074522 13.184995 3.404342 11.001692 48 H 9.328956 5.884776 11.093807 3.405026 8.709107 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391181 33 H 5.758947 4.830478 6.833886 6.069215 6.967578 34 H 7.025201 6.364641 8.232642 7.674835 8.519474 35 H 6.212857 4.763079 7.164331 5.943673 7.049500 36 H 7.669951 6.423716 8.739163 7.662456 8.737030 37 H 6.492278 5.654869 7.606790 6.901485 7.786389 38 H 6.949002 5.179108 7.790945 6.255660 7.490799 39 H 8.783241 6.971794 9.664345 8.044718 9.337187 40 H 11.151322 10.208017 12.382150 11.535914 12.559331 41 H 11.193960 9.449621 12.122896 10.524915 11.819774 42 H 9.272480 8.450270 10.385338 9.655852 10.560141 43 H 2.929252 4.299333 4.257651 5.299994 5.282689 44 H 9.813486 8.163259 10.525523 8.999718 10.154566 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282048 3.310859 0.000000 34 H 9.883830 2.593222 1.778188 0.000000 35 H 8.298838 3.058448 4.284847 4.731614 0.000000 36 H 10.024761 2.492396 4.744207 4.530222 1.775857 37 H 9.105266 2.474203 4.898338 4.856636 1.774408 38 H 8.657918 4.034870 2.573320 3.479222 3.482199 39 H 10.487608 4.308073 4.508499 4.616915 3.521163 40 H 13.918801 4.511531 6.141415 4.677856 6.460472 41 H 12.965132 5.798277 6.571214 6.156886 5.546331 42 H 11.840489 4.756662 3.631751 2.540474 6.742621 43 H 6.622564 5.156266 4.672187 5.294753 5.939027 44 H 11.140185 6.907516 4.774929 5.187967 7.120485 45 H 4.583584 6.827934 6.013159 7.077835 6.645019 46 H 4.597191 5.590501 4.285703 5.829760 3.961745 47 H 2.675920 8.947399 7.748256 9.090529 8.164332 48 H 2.675821 8.060437 6.520135 8.177938 6.189047 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154551 4.693008 2.392689 0.000000 40 H 4.968651 6.177933 6.022875 4.948371 0.000000 41 H 4.521348 6.287881 4.732906 2.493789 4.298143 42 H 6.245766 7.043006 4.521814 5.253146 4.320228 43 H 6.830259 5.623418 6.644904 8.319739 9.356403 44 H 7.183598 8.308032 3.707798 4.555676 6.826779 45 H 7.949672 6.654837 7.500697 9.294889 11.201950 46 H 5.632561 5.100765 4.220690 5.945030 9.441374 47 H 9.706960 8.492621 8.837135 10.725141 13.291800 48 H 7.933044 7.349311 6.311240 8.010025 11.864766 41 42 43 44 45 41 H 0.000000 42 H 6.040896 0.000000 43 H 10.464136 7.607813 0.000000 44 H 5.538050 4.166698 9.360867 0.000000 45 H 11.637433 9.366060 2.295008 10.335451 0.000000 46 H 8.426572 7.829748 4.766126 7.324163 4.295011 47 H 13.175874 11.238807 4.714296 11.498316 2.454710 48 H 10.460506 10.016863 6.315928 8.906113 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555783783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134639158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 475. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2293 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2293 1677. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000003540 -0.000002353 2 9 0.000000396 -0.000002323 -0.000000414 3 9 -0.000000365 0.000002047 0.000000499 4 8 -0.000000267 0.000001668 0.000000599 5 7 0.000000348 -0.000000850 0.000003281 6 7 0.000000019 -0.000000362 -0.000001698 7 7 -0.000000075 0.000000486 0.000004371 8 7 0.000000113 -0.000000586 0.000005816 9 7 -0.000000273 0.000001993 -0.000000656 10 6 -0.000000095 0.000000236 0.000000257 11 6 0.000000054 -0.000000417 -0.000001754 12 6 0.000000155 -0.000001260 0.000001526 13 6 -0.000000101 0.000000637 0.000000247 14 6 -0.000000273 0.000001172 -0.000003139 15 6 0.000000161 -0.000001292 -0.000001867 16 6 0.000000063 -0.000000574 -0.000000093 17 6 -0.000000397 0.000002431 0.000000675 18 6 0.000000197 -0.000001592 -0.000001887 19 6 0.000000095 -0.000000170 0.000000086 20 6 -0.000000543 0.000002944 0.000000684 21 6 0.000000519 -0.000001894 0.000004223 22 6 0.000000547 -0.000003296 -0.000002160 23 6 -0.000000262 0.000001611 0.000000450 24 6 0.000000111 -0.000000814 -0.000001577 25 6 0.000000095 0.000000598 0.000005653 26 6 0.000000333 -0.000001813 -0.000002051 27 6 -0.000000164 0.000000917 -0.000000912 28 6 0.000000210 -0.000001098 -0.000001897 29 6 -0.000000204 0.000001669 -0.000000562 30 6 -0.000000094 0.000000644 -0.000001134 31 6 -0.000000519 0.000001271 -0.000000695 32 1 0.000000231 -0.000001400 -0.000002227 33 1 0.000000276 -0.000001539 0.000001647 34 1 0.000000525 -0.000002591 0.000001082 35 1 -0.000000455 0.000002203 -0.000002773 36 1 -0.000000378 0.000001787 -0.000003084 37 1 -0.000000237 0.000000713 -0.000004500 38 1 -0.000000291 0.000001823 0.000001955 39 1 -0.000000582 0.000003472 0.000000819 40 1 0.000000191 -0.000001194 -0.000000184 41 1 -0.000000749 0.000004316 0.000000973 42 1 0.000000603 -0.000002873 0.000003854 43 1 0.000000732 -0.000004463 -0.000002363 44 1 -0.000000140 0.000001685 0.000006699 45 1 0.000000504 -0.000003148 -0.000002714 46 1 -0.000000312 0.000001695 -0.000000467 47 1 0.000000262 -0.000001901 -0.000002231 48 1 -0.000000546 0.000002974 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001850 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 0.000000040 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 92 142 DE= -3.68D-11 DEPred=-3.99D-11 R= 9.22D-01 Trust test= 9.22D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00237 0.00315 0.00461 0.00569 0.00726 Eigenvalues --- 0.00805 0.00941 0.01286 0.01537 0.01644 Eigenvalues --- 0.01743 0.01874 0.01965 0.02100 0.02106 Eigenvalues --- 0.02150 0.02166 0.02187 0.02200 0.02204 Eigenvalues --- 0.02212 0.02226 0.02230 0.02252 0.02273 Eigenvalues --- 0.02278 0.02285 0.02316 0.02374 0.02504 Eigenvalues --- 0.02522 0.02702 0.03223 0.03741 0.03971 Eigenvalues --- 0.05038 0.05313 0.05426 0.05542 0.05613 Eigenvalues --- 0.05698 0.06092 0.06445 0.06567 0.07240 Eigenvalues --- 0.07834 0.08190 0.08604 0.09343 0.12297 Eigenvalues --- 0.14652 0.15405 0.15579 0.15923 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16023 Eigenvalues --- 0.16052 0.16121 0.16175 0.16522 0.17166 Eigenvalues --- 0.18004 0.19886 0.21947 0.21997 0.22270 Eigenvalues --- 0.22834 0.23101 0.23318 0.24064 0.24317 Eigenvalues --- 0.24401 0.24833 0.24917 0.25040 0.25442 Eigenvalues --- 0.25620 0.25839 0.26211 0.26903 0.27946 Eigenvalues --- 0.29004 0.29223 0.29971 0.31170 0.32313 Eigenvalues --- 0.32661 0.32999 0.33972 0.34513 0.34540 Eigenvalues --- 0.34621 0.34670 0.34805 0.35144 0.35169 Eigenvalues --- 0.35490 0.35497 0.35529 0.35634 0.35684 Eigenvalues --- 0.35796 0.35814 0.36017 0.36078 0.36305 Eigenvalues --- 0.36543 0.40879 0.41719 0.42267 0.42704 Eigenvalues --- 0.43131 0.43549 0.44488 0.45960 0.46464 Eigenvalues --- 0.46629 0.46889 0.47595 0.47752 0.47992 Eigenvalues --- 0.48277 0.49037 0.49682 0.50465 0.52336 Eigenvalues --- 0.52728 0.53509 0.55352 0.56487 0.61778 Eigenvalues --- 0.64469 0.65794 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.92784422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37116460D-03 Skip linear search -- no minimum in search direction. 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 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.374078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763636 -1.700306 2.596320 2 9 0 -3.549652 -1.001990 1.765924 3 9 0 -6.991705 -0.957344 -1.399697 4 8 0 -0.814818 0.237151 -1.265059 5 7 0 -2.120084 2.019272 0.700896 6 7 0 1.556016 -1.052334 0.249751 7 7 0 -1.849506 2.725915 -0.421316 8 7 0 -3.659654 3.572240 0.623187 9 7 0 8.633966 0.988833 -1.670931 10 6 0 -1.514325 -0.222096 -0.134174 11 6 0 -0.878586 -1.580407 0.289261 12 6 0 -1.368047 0.817721 1.004594 13 6 0 -2.998796 -0.433065 -0.467717 14 6 0 -0.819068 -2.561699 -0.885892 15 6 0 0.489745 -1.407763 0.897998 16 6 0 -3.943012 -0.807269 0.486966 17 6 0 -3.470930 -0.246545 -1.766912 18 6 0 2.659364 -0.983870 1.074635 19 6 0 -5.286039 -0.989773 0.207540 20 6 0 -4.810027 -0.418973 -2.100406 21 6 0 -3.204806 2.529851 1.300442 22 6 0 2.418021 -1.299678 2.383130 23 6 0 -5.695245 -0.787690 -1.101121 24 6 0 3.954485 -0.573914 0.498166 25 6 0 -2.799864 3.644702 -0.422072 26 6 0 5.152627 -0.726729 1.207154 27 6 0 3.991135 -0.017072 -0.786136 28 6 0 6.358182 -0.324419 0.655390 29 6 0 5.191266 0.386739 -1.349522 30 6 0 6.380398 0.235403 -0.627536 31 6 0 7.626685 0.651788 -1.204655 32 1 0 -1.529850 -1.997167 1.062293 33 1 0 -0.314020 1.082016 1.108764 34 1 0 -1.736522 0.429516 1.952972 35 1 0 -0.160776 -2.178954 -1.666569 36 1 0 -1.815345 -2.714761 -1.307430 37 1 0 -0.436311 -3.526773 -0.545860 38 1 0 -1.013351 1.183818 -1.365616 39 1 0 -2.758282 0.035184 -2.532152 40 1 0 -5.982868 -1.277154 0.984407 41 1 0 -5.163875 -0.271741 -3.113449 42 1 0 -3.614322 2.120806 2.212624 43 1 0 3.102971 -1.306448 3.217971 44 1 0 -2.867285 4.390610 -1.200775 45 1 0 5.153020 -1.174172 2.194772 46 1 0 3.064953 0.097371 -1.336555 47 1 0 7.281086 -0.447545 1.210418 48 1 0 5.211011 0.819530 -2.343252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447658 0.000000 3 F 8.755881 4.676631 0.000000 4 O 4.599512 4.266339 6.292765 0.000000 5 N 5.073829 3.507987 6.083208 2.957136 0.000000 6 N 2.560102 5.326271 8.705932 3.094879 4.811653 7 N 5.960375 4.644544 6.400456 2.824257 1.353483 8 N 7.159503 4.716092 5.975931 4.772985 2.188155 9 N 9.347888 12.814675 15.748739 9.487322 11.060604 10 C 3.850949 2.891568 5.669553 1.406811 2.467391 11 C 2.834394 3.106396 6.372678 2.392383 3.829941 12 C 3.663076 2.941152 6.368438 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855127 14 C 3.920810 4.113503 6.398391 2.824420 5.019545 15 C 1.744963 4.151466 7.839284 3.014373 4.312149 16 C 5.234446 1.352176 3.588391 3.734435 3.370187 17 C 6.251621 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247407 9.963240 4.362912 5.657002 19 C 6.542912 2.333184 2.343834 4.864741 4.395568 20 C 7.400458 4.108158 2.353839 4.134005 4.585643 21 C 5.943237 3.579035 5.813079 4.189310 1.340436 22 C 1.715501 6.006886 10.147409 5.111005 5.868538 23 C 7.498071 3.587399 1.341171 4.989563 4.889588 24 C 3.981524 7.622502 11.116114 5.149082 6.608034 25 C 7.097769 5.190496 6.301279 4.032671 2.089301 26 C 4.705410 8.724544 12.423110 6.530797 7.790324 27 C 4.969008 8.021630 11.040079 4.836443 6.610973 28 C 6.079410 9.992876 13.521963 7.446840 8.796361 29 C 6.287236 9.382868 12.256992 6.008540 7.766931 30 C 6.759308 10.289106 13.447380 7.223405 8.786645 31 C 8.190311 11.682030 14.707980 8.451896 10.025001 32 H 2.775148 2.359041 6.080665 3.304545 4.075630 33 H 3.333989 3.904389 7.419087 2.568975 2.075253 34 H 3.346764 2.317680 6.385979 3.352949 2.059645 35 H 4.388151 4.965052 6.944433 2.535063 5.202776 36 H 4.787434 3.922615 5.467334 3.117152 5.151437 37 H 3.827421 4.627285 7.092545 3.850667 5.928584 38 H 5.212753 4.584444 6.350312 0.972474 2.488637 39 H 6.458875 4.491709 4.493266 2.328813 3.846622 40 H 6.949290 2.570412 2.608445 5.836262 5.086049 41 H 8.353302 5.191075 2.597684 4.752874 5.390977 42 H 5.823627 3.155246 5.824997 4.845582 2.127998 43 H 2.452359 6.816050 11.106179 6.150555 6.684039 44 H 8.043679 6.192500 6.756555 4.633355 3.130160 45 H 4.439004 8.714933 12.667343 7.041119 8.082561 46 H 4.898491 7.388300 10.112012 3.882947 5.893176 47 H 6.779919 10.859139 14.518443 8.493554 9.732770 48 H 7.108312 9.846445 12.367452 6.149169 8.028149 6 7 8 9 10 6 N 0.000000 7 N 5.130602 0.000000 8 N 6.980641 2.254748 0.000000 9 N 7.612670 10.699635 12.769889 0.000000 10 C 3.203699 2.980867 4.424140 10.335172 0.000000 11 C 2.491528 4.471243 5.864778 10.046491 1.558355 12 C 3.552047 2.430273 3.603375 10.355094 1.549003 13 C 4.652372 3.361871 4.203484 11.780945 1.536038 14 C 3.034616 5.407078 6.926143 10.128297 2.553861 15 C 1.297494 4.929501 6.487947 8.869691 2.547053 16 C 5.509596 4.206083 4.390779 12.886539 2.574251 17 C 5.475985 3.643510 4.509025 12.168150 2.548477 18 C 1.379310 6.027461 7.803328 6.864806 4.411485 19 C 6.842471 5.100152 4.861054 14.184853 3.864185 20 C 6.815489 4.634042 4.967001 13.524323 3.842718 21 C 6.049912 2.199939 1.323682 12.302859 3.533987 22 C 2.314204 6.502469 7.985682 7.765995 4.791800 23 C 7.380764 5.253309 5.111345 14.450155 4.328391 24 C 2.458302 6.739484 8.670718 5.389313 5.516477 25 C 6.441054 1.321873 1.355381 11.804480 4.085048 26 C 3.736074 7.975120 9.822345 4.831795 6.819242 27 C 2.841589 6.462984 8.567610 4.832244 5.547718 28 C 4.873931 8.822131 10.749049 3.509358 7.912664 29 C 4.224174 7.477017 9.611336 3.509702 6.841980 30 C 5.069769 8.600960 10.653706 2.595168 7.923343 31 C 6.470884 9.732103 11.800487 1.160012 9.244872 32 H 3.327988 4.960925 5.978894 10.940286 2.140713 33 H 2.964859 2.720528 4.198842 9.370264 2.164795 34 H 3.992198 3.305066 3.917075 10.999660 2.197760 35 H 2.808724 5.334811 7.110651 9.347854 2.830128 36 H 4.068729 5.512470 6.830457 11.092197 2.771375 37 H 3.274937 6.411610 7.883692 10.194429 3.500355 38 H 3.769806 1.992215 4.082012 9.654116 1.934947 39 H 5.247366 3.538578 4.824873 11.464487 2.713655 40 H 7.577931 5.923284 5.389287 15.027886 4.725701 41 H 7.554957 5.217141 5.567883 13.930194 4.711450 42 H 6.376055 3.227750 2.152911 12.898989 3.925129 43 H 3.356780 7.350605 8.733132 7.730561 5.807935 44 H 7.162070 2.101104 2.150446 12.002996 4.923941 45 H 4.091013 8.431487 10.132203 5.633758 7.126284 46 H 2.472868 5.647904 7.818929 5.649815 4.745268 47 H 5.836529 9.803118 11.670618 3.492225 8.900450 48 H 4.856596 7.561683 9.750173 3.492463 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910984 3.075251 0.000000 15 C 1.507546 2.900953 3.871063 2.495360 0.000000 16 C 3.166629 3.088524 1.393913 3.836899 4.492090 17 C 3.567532 3.638135 1.394850 3.628844 4.912954 18 C 3.672840 4.412558 5.890417 4.293331 2.217687 19 C 4.447603 4.387823 2.448954 4.860080 5.831906 20 C 4.745068 4.797673 2.438531 4.689785 6.168931 21 C 4.829908 2.528360 3.456545 6.032884 5.414469 22 C 3.915445 4.551708 6.182253 4.770529 2.436298 23 C 5.075605 5.073068 2.792453 5.193316 6.529553 24 C 4.941178 5.524714 7.021459 5.352916 3.586028 25 C 5.612403 3.475240 4.082872 6.531316 6.171832 26 C 6.160099 6.704144 8.326892 6.588558 4.722485 27 C 5.226344 5.711779 7.009535 5.442713 4.126750 28 C 7.354071 7.817995 9.424766 7.674235 5.972525 29 C 6.587744 6.982277 8.278090 6.710615 5.511433 30 C 7.538603 7.939858 9.404344 7.728055 6.302940 31 C 8.919311 9.263558 10.706111 9.042060 7.720027 32 H 1.093349 2.820125 2.635364 2.149263 2.110249 33 H 2.842326 1.091639 3.462483 4.184541 2.624778 34 H 2.746594 1.088989 2.863061 4.224718 3.073244 35 H 2.167667 4.191978 3.541148 1.090550 2.755888 36 H 2.171105 4.245463 2.704036 1.092561 3.447549 37 H 2.163648 4.706024 4.017893 1.092471 2.726262 38 H 3.224550 2.424404 2.713398 3.781108 3.754935 39 H 3.755498 3.879909 2.130492 3.635179 4.939403 40 H 5.160318 5.068085 3.424301 5.640293 6.474506 41 H 5.626255 5.705569 3.422498 5.392890 7.024647 42 H 4.988242 2.864109 3.753047 6.272169 5.569776 43 H 4.950271 5.422281 7.181828 5.813754 3.495925 44 H 6.467471 4.458352 4.880831 7.254581 7.021084 45 H 6.338475 6.921595 8.607566 6.861600 4.845857 46 H 4.583636 5.064718 6.148601 4.728569 3.726977 47 H 8.289279 8.743613 10.415965 8.629986 6.865999 48 H 7.054999 7.381875 8.513963 7.065300 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796951 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390730 8.135834 2.424668 0.000000 21 C 3.513269 4.145824 6.840009 4.232460 4.778919 22 C 6.655873 7.280912 1.367531 8.011352 8.551165 23 C 2.364894 2.384049 8.635501 1.385958 1.384967 24 C 7.900952 7.770106 1.475710 9.254442 9.142935 25 C 4.685422 4.171417 7.312111 5.296776 4.834357 26 C 9.124463 9.134626 2.509989 10.489718 10.501864 27 C 8.074397 7.529741 2.484105 9.380805 8.907822 28 C 10.313880 10.123491 3.780463 11.671810 11.503576 29 C 9.393262 8.695338 3.763726 10.681439 10.061752 30 C 10.435616 9.928702 4.269673 11.760279 11.305891 31 C 11.783392 11.148103 5.704806 13.093030 12.514819 32 H 2.751401 3.851865 4.310039 3.981758 4.822128 33 H 4.138311 4.472211 3.620782 5.461271 5.724144 34 H 2.923596 4.159659 4.700314 4.202379 5.157155 35 H 4.563392 3.834240 4.110427 5.585227 4.990119 36 H 3.374219 3.007354 5.356606 4.161302 3.855850 37 H 4.556247 4.632470 4.321523 5.524839 5.586093 38 H 3.997425 2.871702 4.913505 5.045313 4.186121 39 H 3.350879 1.082974 6.587737 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410001 41 H 3.839308 2.163298 8.902260 3.399921 1.083116 42 H 3.414609 4.632668 7.091767 4.060874 5.146107 43 H 7.573206 8.317970 2.212404 8.918434 9.575400 44 H 5.569884 4.710425 8.037809 6.064836 5.264568 45 H 9.262237 9.535615 2.740300 10.628125 10.875716 46 H 7.297615 6.559059 2.673466 8.561845 7.928770 47 H 11.253141 11.158438 4.654718 12.618733 12.536243 48 H 9.718681 8.766116 4.630886 10.952999 10.100202 21 22 23 24 25 21 C 0.000000 22 C 6.888664 0.000000 23 C 4.793315 8.844615 0.000000 24 C 7.844263 2.537824 9.783696 0.000000 25 C 2.091393 7.716370 5.337643 8.016532 0.000000 26 C 8.969990 3.031380 11.090905 1.400558 9.219864 27 C 7.913419 3.763511 9.722089 1.400302 7.723911 28 C 10.000685 4.411473 12.189547 2.421720 10.039156 29 C 9.061416 4.946472 10.952493 2.422072 8.679437 30 C 10.042796 5.207785 12.128156 2.794146 9.795037 31 C 11.274921 6.618958 13.399874 4.229302 10.875793 32 H 4.832814 4.220993 4.847030 5.694016 5.970507 33 H 3.238768 3.841942 6.110399 4.618990 3.884616 34 H 2.644440 4.520550 5.145927 5.959102 4.136297 35 H 6.343668 4.880920 5.734605 4.919106 6.513718 36 H 6.019764 5.791725 4.337026 6.413606 6.495837 37 H 6.910579 4.656838 5.955441 5.393371 7.551937 38 H 3.704342 5.656427 5.086937 5.589517 3.183999 39 H 4.594728 7.261954 3.369083 7.390201 4.181242 40 H 4.723430 8.516564 2.161419 9.974064 6.027799 41 H 5.582948 9.420944 2.144300 9.812215 5.307597 42 H 1.080323 6.936710 4.875499 8.215091 3.150750 43 H 7.627723 1.079889 9.814900 2.942622 8.520989 44 H 3.135670 8.553257 5.901024 8.606361 1.080418 45 H 9.185471 2.744349 11.344476 2.162237 9.660112 46 H 7.223614 4.025708 8.807941 2.146646 6.914905 47 H 10.900777 5.074524 13.184994 3.404342 11.001684 48 H 9.328863 5.884771 11.093803 3.405026 8.708998 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391181 33 H 5.758947 4.830424 6.833878 6.069164 6.967548 34 H 7.025206 6.364606 8.232641 7.674799 8.519454 35 H 6.212849 4.763114 7.164329 5.943706 7.049515 36 H 7.669944 6.423743 8.739161 7.662484 8.737043 37 H 6.492267 5.654910 7.606787 6.901526 7.786408 38 H 6.949002 5.179075 7.790940 6.255626 7.490780 39 H 8.783246 6.971796 9.664350 8.044720 9.337191 40 H 11.151315 10.208005 12.382143 11.535902 12.559321 41 H 11.193965 9.449627 12.122901 10.524921 11.819780 42 H 9.272476 8.450211 10.385323 9.655788 10.560099 43 H 2.929257 4.299325 4.257652 5.299986 5.282684 44 H 9.813474 8.163180 10.525497 8.999630 10.154506 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282016 3.310856 0.000000 34 H 9.883807 2.593224 1.778188 0.000000 35 H 8.298855 3.058447 4.284843 4.731614 0.000000 36 H 10.024776 2.492395 4.744205 4.530222 1.775857 37 H 9.105288 2.474203 4.898333 4.856638 1.774408 38 H 8.657897 4.034871 2.573322 3.479221 3.482196 39 H 10.487611 4.308077 4.508497 4.616907 3.521176 40 H 13.918790 4.511524 6.141415 4.677852 6.460470 41 H 12.965139 5.798280 6.571213 6.156877 5.546343 42 H 11.840441 4.756678 3.631747 2.540475 6.742630 43 H 6.622559 5.156265 4.672187 5.294760 5.939027 44 H 11.140117 6.907525 4.774927 5.187968 7.120486 45 H 4.583585 6.827927 6.013179 7.077858 6.644996 46 H 4.597191 5.590508 4.285624 5.829706 3.961804 47 H 2.675920 8.947395 7.748260 9.090538 8.164321 48 H 2.675821 8.060442 6.520068 8.177889 6.189095 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816082 0.000000 39 H 3.154564 4.693021 2.392687 0.000000 40 H 4.968650 6.177928 6.022881 4.948371 0.000000 41 H 4.521361 6.287893 4.732909 2.493789 4.298143 42 H 6.245783 7.043020 4.521814 5.253145 4.320261 43 H 6.830258 5.623414 6.644908 8.319746 9.356395 44 H 7.183610 8.308038 3.707797 4.555676 6.826817 45 H 7.949650 6.654804 7.500708 9.294894 11.201946 46 H 5.632605 5.100829 4.220637 5.945031 9.441358 47 H 9.706950 8.492607 8.837137 10.725147 13.291795 48 H 7.933084 7.349368 6.311193 8.010026 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040899 0.000000 43 H 10.464140 7.607812 0.000000 44 H 5.538066 4.166698 9.360862 0.000000 45 H 11.637436 9.366081 2.295024 10.335464 0.000000 46 H 8.426578 7.829667 4.766115 7.324055 4.295010 47 H 13.175879 11.238806 4.714301 11.498305 2.454711 48 H 10.460513 10.016777 6.315918 8.905994 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833824 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555291758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134147661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2791 2491. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000677 -0.000003599 -0.000002339 2 9 0.000000412 -0.000002289 -0.000000465 3 9 -0.000000234 0.000002042 0.000000564 4 8 -0.000000214 0.000001664 0.000000670 5 7 0.000000402 -0.000000922 0.000003334 6 7 0.000000228 -0.000000248 -0.000001810 7 7 0.000000217 0.000000810 0.000004243 8 7 0.000000119 -0.000000931 0.000005911 9 7 -0.000000175 0.000002015 -0.000000687 10 6 -0.000000068 0.000000268 0.000000006 11 6 0.000000037 -0.000000516 -0.000001758 12 6 0.000000220 -0.000001272 0.000001694 13 6 -0.000000071 0.000000743 0.000000014 14 6 -0.000000278 0.000001202 -0.000003146 15 6 -0.000000004 -0.000001293 -0.000001727 16 6 -0.000000220 -0.000000665 0.000000137 17 6 -0.000000302 0.000002393 0.000000737 18 6 0.000000154 -0.000001689 -0.000001889 19 6 0.000000412 -0.000000154 0.000000391 20 6 -0.000000560 0.000002922 0.000000732 21 6 0.000000145 -0.000001579 0.000004330 22 6 0.000000500 -0.000003244 -0.000002191 23 6 -0.000000510 0.000001682 0.000000040 24 6 0.000000085 -0.000000771 -0.000001564 25 6 0.000000002 0.000000487 0.000005574 26 6 0.000000323 -0.000001859 -0.000001962 27 6 -0.000000166 0.000000923 -0.000000958 28 6 0.000000246 -0.000001126 -0.000001710 29 6 -0.000000370 0.000001656 -0.000000674 30 6 -0.000000041 0.000000673 -0.000001193 31 6 -0.000000578 0.000001250 -0.000000674 32 1 0.000000173 -0.000001346 -0.000002237 33 1 0.000000334 -0.000001522 0.000001645 34 1 0.000000514 -0.000002620 0.000001122 35 1 -0.000000437 0.000002208 -0.000002793 36 1 -0.000000360 0.000001807 -0.000003083 37 1 -0.000000256 0.000000729 -0.000004486 38 1 -0.000000327 0.000001783 0.000001976 39 1 -0.000000626 0.000003426 0.000000816 40 1 0.000000132 -0.000001184 -0.000000197 41 1 -0.000000742 0.000004297 0.000000967 42 1 0.000000663 -0.000002917 0.000003779 43 1 0.000000704 -0.000004484 -0.000002372 44 1 -0.000000133 0.000001627 0.000006686 45 1 0.000000506 -0.000003090 -0.000002749 46 1 -0.000000274 0.000001658 -0.000000465 47 1 0.000000272 -0.000001877 -0.000002215 48 1 -0.000000535 0.000002932 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006686 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000074 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 92 143 DE= -5.32D-11 DEPred=-1.37D-11 R= 3.87D+00 Trust test= 3.87D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00305 0.00315 0.00460 0.00579 0.00727 Eigenvalues --- 0.00805 0.00940 0.01286 0.01537 0.01645 Eigenvalues --- 0.01743 0.01875 0.01965 0.02100 0.02106 Eigenvalues --- 0.02150 0.02166 0.02188 0.02200 0.02205 Eigenvalues --- 0.02212 0.02226 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02316 0.02374 0.02503 Eigenvalues --- 0.02522 0.02701 0.03235 0.03757 0.03971 Eigenvalues --- 0.05044 0.05312 0.05415 0.05546 0.05613 Eigenvalues --- 0.05697 0.06094 0.06445 0.06568 0.07259 Eigenvalues --- 0.07836 0.08185 0.08598 0.09342 0.12296 Eigenvalues --- 0.14643 0.15417 0.15590 0.15922 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16023 Eigenvalues --- 0.16052 0.16122 0.16174 0.16527 0.17169 Eigenvalues --- 0.18015 0.19876 0.21916 0.21993 0.22258 Eigenvalues --- 0.22832 0.23099 0.23332 0.24087 0.24305 Eigenvalues --- 0.24454 0.24824 0.24911 0.25036 0.25460 Eigenvalues --- 0.25613 0.25836 0.26211 0.26942 0.27943 Eigenvalues --- 0.29004 0.29218 0.29965 0.31119 0.32302 Eigenvalues --- 0.32655 0.32906 0.33928 0.34512 0.34540 Eigenvalues --- 0.34606 0.34670 0.34798 0.35091 0.35167 Eigenvalues --- 0.35490 0.35497 0.35518 0.35634 0.35679 Eigenvalues --- 0.35787 0.35807 0.36018 0.36079 0.36307 Eigenvalues --- 0.36551 0.40887 0.41650 0.42263 0.42705 Eigenvalues --- 0.43118 0.43565 0.44491 0.45955 0.46458 Eigenvalues --- 0.46615 0.46890 0.47606 0.47750 0.47973 Eigenvalues --- 0.48295 0.49039 0.49707 0.50463 0.52335 Eigenvalues --- 0.52680 0.53511 0.55385 0.56472 0.61727 Eigenvalues --- 0.64458 0.65833 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.84045576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04613797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 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-3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000034 0.000004 NO Predicted change in Energy=-2.238181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700288 2.596324 2 9 0 -3.549660 -1.001993 1.765917 3 9 0 -6.991693 -0.957344 -1.399724 4 8 0 -0.814811 0.237178 -1.265040 5 7 0 -2.120104 2.019273 0.700924 6 7 0 1.556022 -1.052325 0.249752 7 7 0 -1.849523 2.725931 -0.421278 8 7 0 -3.659710 3.572204 0.623201 9 7 0 8.633980 0.988783 -1.670957 10 6 0 -1.514323 -0.222081 -0.134164 11 6 0 -0.878581 -1.580394 0.289264 12 6 0 -1.368056 0.817727 1.004615 13 6 0 -2.998791 -0.433055 -0.467717 14 6 0 -0.819060 -2.561678 -0.885896 15 6 0 0.489749 -1.407750 0.898001 16 6 0 -3.943013 -0.807267 0.486958 17 6 0 -3.470918 -0.246530 -1.766914 18 6 0 2.659370 -0.983862 1.074635 19 6 0 -5.286036 -0.989774 0.207523 20 6 0 -4.810013 -0.418961 -2.100418 21 6 0 -3.204849 2.529822 1.300455 22 6 0 2.418026 -1.299664 2.383132 23 6 0 -5.695235 -0.787686 -1.101140 24 6 0 3.954493 -0.573916 0.498162 25 6 0 -2.799903 3.644695 -0.422044 26 6 0 5.152631 -0.726692 1.207167 27 6 0 3.991150 -0.017124 -0.786161 28 6 0 6.358187 -0.324395 0.655397 29 6 0 5.191282 0.386675 -1.349554 30 6 0 6.380410 0.235376 -0.627551 31 6 0 7.626697 0.651749 -1.204676 32 1 0 -1.529845 -1.997159 1.062292 33 1 0 -0.314032 1.082030 1.108789 34 1 0 -1.736529 0.429511 1.952989 35 1 0 -0.160767 -2.178927 -1.666570 36 1 0 -1.815336 -2.714739 -1.307436 37 1 0 -0.436302 -3.526753 -0.545869 38 1 0 -1.013350 1.183845 -1.365591 39 1 0 -2.758267 0.035205 -2.532149 40 1 0 -5.982870 -1.277162 0.984384 41 1 0 -5.163854 -0.271727 -3.113463 42 1 0 -3.614369 2.120759 2.212627 43 1 0 3.102976 -1.306435 3.217972 44 1 0 -2.867328 4.390608 -1.200741 45 1 0 5.153020 -1.174095 2.194803 46 1 0 3.064972 0.097290 -1.336593 47 1 0 7.281087 -0.447491 1.210438 48 1 0 5.211032 0.819426 -2.343300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599502 4.266338 6.292765 0.000000 5 N 5.073821 3.507975 6.083203 2.957138 0.000000 6 N 2.560102 5.326281 8.705930 3.094877 4.811670 7 N 5.960366 4.644536 6.400452 2.824262 1.353484 8 N 7.159498 4.716057 5.975881 4.772976 2.188155 9 N 9.347889 12.814693 15.748734 9.487325 11.060653 10 C 3.850945 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663068 2.941149 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113502 6.398383 2.824423 5.019544 15 C 1.744963 4.151475 7.839285 3.014368 4.312152 16 C 5.234453 1.352176 3.588391 3.734436 3.370179 17 C 6.251619 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247420 9.963241 4.362907 5.657018 19 C 6.542919 2.333184 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134006 4.585642 21 C 5.943232 3.579004 5.813044 4.189303 1.340436 22 C 1.715500 6.006899 10.147413 5.110996 5.868542 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622517 11.116114 5.149080 6.608061 25 C 7.097762 5.190474 6.301248 4.032666 2.089301 26 C 4.705410 8.724555 12.423111 6.530790 7.790332 27 C 4.969010 8.021651 11.040077 4.836451 6.611033 28 C 6.079410 9.992889 13.521962 7.446835 8.796378 29 C 6.287239 9.382889 12.256989 6.008548 7.766994 30 C 6.759309 10.289123 13.447378 7.223407 8.786687 31 C 8.190313 11.682048 14.707976 8.451898 10.025047 32 H 2.775151 2.359045 6.080668 3.304544 4.075625 33 H 3.333981 3.904390 7.419087 2.568972 2.075253 34 H 3.346755 2.317681 6.385985 3.352949 2.059645 35 H 4.388153 4.965051 6.944424 2.535067 5.202779 36 H 4.787439 3.922610 5.467323 3.117156 5.151432 37 H 3.827430 4.627284 7.092537 3.850670 5.928582 38 H 5.212743 4.584441 6.350310 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328815 3.846627 40 H 6.949302 2.570413 2.608444 5.836263 5.086039 41 H 8.353301 5.191075 2.597685 4.752875 5.390977 42 H 5.823624 3.155205 5.824957 4.845572 2.127998 43 H 2.452357 6.816063 11.106185 6.150545 6.684043 44 H 8.043671 6.192478 6.756521 4.633350 3.130160 45 H 4.439003 8.714940 12.667346 7.041109 8.082549 46 H 4.898494 7.388325 10.112010 3.882964 5.893259 47 H 6.779918 10.859149 14.518442 8.493547 9.732776 48 H 7.108315 9.846469 12.367447 6.149183 8.028231 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980659 2.254748 0.000000 9 N 7.612669 10.699683 12.769966 0.000000 10 C 3.203703 2.980868 4.424126 10.335182 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552062 2.430273 3.603373 10.355127 1.549003 13 C 4.652374 3.361870 4.203453 11.780950 1.536038 14 C 3.034609 5.407082 6.926123 10.128280 2.553860 15 C 1.297494 4.929504 6.487948 8.869690 2.547053 16 C 5.509601 4.206077 4.390740 12.886549 2.574251 17 C 5.475981 3.643513 4.508994 12.168145 2.548477 18 C 1.379310 6.027474 7.803352 6.864806 4.411487 19 C 6.842475 5.100146 4.861006 14.184859 3.864185 20 C 6.815486 4.634043 4.966961 13.524316 3.842718 21 C 6.049929 2.199939 1.323682 12.302925 3.533975 22 C 2.314203 6.502470 7.985696 7.765997 4.791799 23 C 7.380763 5.253306 5.111297 14.450153 4.328392 24 C 2.458302 6.739508 8.670758 5.389313 5.516482 25 C 6.441070 1.321873 1.355382 11.804547 4.085039 26 C 3.736078 7.975124 9.822366 4.831795 6.819243 27 C 2.841585 6.463045 8.567685 4.832244 5.547733 28 C 4.873933 8.822144 10.749083 3.509358 7.912667 29 C 4.224170 7.477081 9.611421 3.509702 6.841995 30 C 5.069769 8.601000 10.653769 2.595168 7.923352 31 C 6.470883 9.732148 11.800558 1.160012 9.244881 32 H 3.327988 4.960923 5.978874 10.940285 2.140712 33 H 2.964880 2.720524 4.198848 9.370304 2.164795 34 H 3.992211 3.305066 3.917076 10.999692 2.197761 35 H 2.808716 5.334818 7.110637 9.347833 2.830129 36 H 4.068723 5.512471 6.830426 11.092179 2.771374 37 H 3.274929 6.411613 7.883672 10.194406 3.500355 38 H 3.769810 1.992221 4.082006 9.654132 1.934946 39 H 5.247360 3.538587 4.824852 11.464478 2.713655 40 H 7.577937 5.923276 5.389238 15.027895 4.725701 41 H 7.554951 5.217144 5.567846 13.930180 4.711450 42 H 6.376072 3.227751 2.152911 12.899057 3.925114 43 H 3.356780 7.350604 8.733149 7.730566 5.807934 44 H 7.162086 2.101104 2.150446 12.003066 4.923932 45 H 4.091020 8.431470 10.132200 5.633758 7.126281 46 H 2.472860 5.647993 7.819026 5.649815 4.745290 47 H 5.836533 9.803120 11.670640 3.492225 8.900450 48 H 4.856591 7.561771 9.750281 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836895 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447604 4.387823 2.448954 4.860074 5.831909 20 C 4.745067 4.797676 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456520 6.032867 5.414471 22 C 3.915445 4.551711 6.182254 4.770529 2.436298 23 C 5.075605 5.073069 2.792453 5.193309 6.529554 24 C 4.941178 5.524735 7.021462 5.352908 3.586029 25 C 5.612395 3.475239 4.082852 6.531306 6.171833 26 C 6.160103 6.704149 8.326893 6.588564 4.722487 27 C 5.226339 5.711824 7.009542 5.442685 4.126748 28 C 7.354073 7.818007 9.424768 7.674236 5.972527 29 C 6.587739 6.982322 8.278097 6.710586 5.511431 30 C 7.538601 7.939888 9.404348 7.728041 6.302940 31 C 8.919309 9.263590 10.706116 9.042043 7.720027 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624785 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726263 38 H 3.224550 2.424404 2.713397 3.781111 3.754933 39 H 3.755496 3.879913 2.130493 3.635172 4.939398 40 H 5.160321 5.068084 3.424301 5.640289 6.474513 41 H 5.626253 5.705572 3.422498 5.392881 7.024643 42 H 4.988226 2.864107 3.753018 6.272146 5.569776 43 H 4.950271 5.422282 7.181829 5.813754 3.495924 44 H 6.467464 4.458350 4.880812 7.254571 7.021085 45 H 6.338482 6.921584 8.607565 6.861619 4.845862 46 H 4.583627 5.064782 6.148613 4.728524 3.726973 47 H 8.289283 8.743616 10.415965 8.629993 6.866002 48 H 7.054992 7.381933 8.513973 7.065260 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796947 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513236 4.145802 6.840032 4.232422 4.778892 22 C 6.655880 7.280909 1.367531 8.011360 8.551164 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770102 1.475710 9.254448 9.142931 25 C 4.685398 4.171399 7.312130 5.296746 4.834334 26 C 9.124468 9.134621 2.509990 10.489722 10.501861 27 C 8.074410 7.529738 2.484106 9.380812 8.907817 28 C 10.313887 10.123486 3.780464 11.671815 11.503571 29 C 9.393275 8.695335 3.763727 10.681446 10.061746 30 C 10.435626 9.928698 4.269674 11.760285 11.305885 31 C 11.783401 11.148098 5.704807 13.093036 12.514812 32 H 2.751405 3.851866 4.310040 3.981762 4.822131 33 H 4.138311 4.472211 3.620800 5.461272 5.724144 34 H 2.923600 4.159665 4.700326 4.202384 5.157162 35 H 4.563389 3.834231 4.110421 5.585221 4.990109 36 H 3.374212 3.007345 5.356602 4.161293 3.855840 37 H 4.556243 4.632462 4.321518 5.524833 5.586084 38 H 3.997423 2.871702 4.913505 5.045311 4.186121 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414568 4.632643 7.091792 4.060829 5.146076 43 H 7.573214 8.317967 2.212405 8.918442 9.575400 44 H 5.569859 4.710406 8.037827 6.064806 5.264541 45 H 9.262240 9.535611 2.740301 10.628130 10.875714 46 H 7.297631 6.559058 2.673466 8.561854 7.928766 47 H 11.253145 11.158433 4.654719 12.618737 12.536238 48 H 9.718695 8.766114 4.630887 10.953007 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793281 8.844619 0.000000 24 C 7.844300 2.537824 9.783697 0.000000 25 C 2.091393 7.716377 5.337614 8.016565 0.000000 26 C 8.970008 3.031378 11.090906 1.400558 9.219877 27 C 7.913488 3.763515 9.722090 1.400302 7.723982 28 C 10.000716 4.411472 12.189547 2.421720 10.039181 29 C 9.061492 4.946476 10.952492 2.422072 8.679516 30 C 10.042852 5.207787 12.128155 2.794146 9.795092 31 C 11.274983 6.618960 13.399872 4.229302 10.875855 32 H 4.832796 4.220995 4.847034 5.694017 5.970495 33 H 3.238775 3.841947 6.110399 4.619018 3.884618 34 H 2.644441 4.520553 5.145933 5.959121 4.136296 35 H 6.343657 4.880918 5.734596 4.919095 6.513713 36 H 6.019738 5.791725 4.337015 6.413598 6.495820 37 H 6.910561 4.656840 5.955433 5.393360 7.551927 38 H 3.704338 5.656420 5.086936 5.589523 3.183997 39 H 4.594714 7.261947 3.369083 7.390194 4.181231 40 H 4.723391 8.516575 2.161418 9.974074 6.027768 41 H 5.582924 9.420940 2.144300 9.812207 5.307575 42 H 1.080323 6.936726 4.875460 8.215129 3.150750 43 H 7.627739 1.079889 9.814905 2.942624 8.520997 44 H 3.135670 8.553263 5.900992 8.606394 1.080418 45 H 9.185468 2.744344 11.344478 2.162237 9.660103 46 H 7.223703 4.025714 8.807942 2.146646 6.915001 47 H 10.900796 5.074522 13.184994 3.404342 11.001697 48 H 9.328958 5.884776 11.093802 3.405026 8.709101 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073708 7.528161 8.391181 33 H 5.758954 4.830482 6.833893 6.069221 6.967585 34 H 7.025210 6.364647 8.232651 7.674841 8.519482 35 H 6.212853 4.763080 7.164327 5.943672 7.049498 36 H 7.669949 6.423716 8.739161 7.662456 8.737029 37 H 6.492276 5.654871 7.606788 6.901488 7.786389 38 H 6.948997 5.179101 7.790940 6.255653 7.490793 39 H 8.783238 6.971789 9.664342 8.044712 9.337182 40 H 11.151324 10.208016 12.382152 11.535913 12.559331 41 H 11.193958 9.449616 12.122892 10.524909 11.819769 42 H 9.272498 8.450278 10.385357 9.655862 10.560156 43 H 2.929253 4.299332 4.257651 5.299994 5.282689 44 H 9.813487 8.163253 10.525523 8.999712 10.154563 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282055 3.310856 0.000000 34 H 9.883837 2.593220 1.778188 0.000000 35 H 8.298836 3.058448 4.284851 4.731615 0.000000 36 H 10.024759 2.492396 4.744207 4.530219 1.775857 37 H 9.105266 2.474202 4.898339 4.856636 1.774408 38 H 8.657912 4.034870 2.573319 3.479222 3.482201 39 H 10.487602 4.308078 4.508498 4.616913 3.521167 40 H 13.918800 4.511529 6.141416 4.677857 6.460466 41 H 12.965125 5.798282 6.571213 6.156884 5.546331 42 H 11.840504 4.756654 3.631755 2.540475 6.742614 43 H 6.622564 5.156267 4.672191 5.294762 5.939025 44 H 11.140182 6.907514 4.774928 5.187968 7.120482 45 H 4.583584 6.827935 6.013167 7.077846 6.645014 46 H 4.597191 5.590502 4.285705 5.829763 3.961747 47 H 2.675920 8.947399 7.748264 9.090540 8.164327 48 H 2.675821 8.060437 6.520139 8.177943 6.189048 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154557 4.693013 2.392690 0.000000 40 H 4.968642 6.177924 6.022879 4.948371 0.000000 41 H 4.521351 6.287883 4.732909 2.493789 4.298143 42 H 6.245750 7.042997 4.521809 5.253127 4.320213 43 H 6.830258 5.623416 6.644900 8.319739 9.356408 44 H 7.183594 8.308029 3.707794 4.555664 6.826785 45 H 7.949669 6.654833 7.500693 9.294887 11.201954 46 H 5.632562 5.100770 4.220682 5.945025 9.441371 47 H 9.706957 8.492619 8.837130 10.725138 13.291803 48 H 7.933044 7.349314 6.311232 8.010018 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040871 0.000000 43 H 10.464137 7.607832 0.000000 44 H 5.538041 4.166698 9.360869 0.000000 45 H 11.637432 9.366082 2.295009 10.335454 0.000000 46 H 8.426566 7.829750 4.766126 7.324153 4.295011 47 H 13.175871 11.238829 4.714297 11.498318 2.454710 48 H 10.460498 10.016869 6.315928 8.906104 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557890467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136745581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1995 884. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000550 -0.000003524 -0.000002354 2 9 0.000000381 -0.000002303 -0.000000362 3 9 -0.000000334 0.000002059 0.000000503 4 8 -0.000000288 0.000001668 0.000000622 5 7 0.000000371 -0.000000946 0.000003370 6 7 0.000000074 -0.000000413 -0.000001633 7 7 -0.000000100 0.000000541 0.000004192 8 7 0.000000268 -0.000000719 0.000005670 9 7 -0.000000347 0.000001971 -0.000000616 10 6 0.000000024 0.000000158 0.000000182 11 6 0.000000037 -0.000000376 -0.000001799 12 6 0.000000300 -0.000001344 0.000001554 13 6 -0.000000106 0.000000689 0.000000240 14 6 -0.000000262 0.000001139 -0.000003127 15 6 0.000000169 -0.000001301 -0.000001880 16 6 0.000000069 -0.000000596 0.000000000 17 6 -0.000000433 0.000002454 0.000000609 18 6 0.000000230 -0.000001501 -0.000001822 19 6 0.000000016 -0.000000152 0.000000031 20 6 -0.000000535 0.000002919 0.000000721 21 6 0.000000385 -0.000001602 0.000004181 22 6 0.000000563 -0.000003349 -0.000002255 23 6 -0.000000268 0.000001602 0.000000405 24 6 0.000000092 -0.000000825 -0.000001601 25 6 -0.000000071 0.000000672 0.000005854 26 6 0.000000256 -0.000001786 -0.000002115 27 6 -0.000000169 0.000000895 -0.000000846 28 6 0.000000156 -0.000001112 -0.000001864 29 6 -0.000000294 0.000001631 -0.000000561 30 6 -0.000000117 0.000000632 -0.000001084 31 6 -0.000000295 0.000001329 -0.000000809 32 1 0.000000227 -0.000001413 -0.000002200 33 1 0.000000295 -0.000001526 0.000001651 34 1 0.000000487 -0.000002618 0.000001122 35 1 -0.000000448 0.000002218 -0.000002764 36 1 -0.000000390 0.000001773 -0.000003096 37 1 -0.000000225 0.000000709 -0.000004517 38 1 -0.000000312 0.000001847 0.000001935 39 1 -0.000000561 0.000003464 0.000000823 40 1 0.000000212 -0.000001180 -0.000000173 41 1 -0.000000741 0.000004297 0.000000994 42 1 0.000000593 -0.000002909 0.000003861 43 1 0.000000738 -0.000004451 -0.000002372 44 1 -0.000000141 0.000001648 0.000006725 45 1 0.000000501 -0.000003160 -0.000002685 46 1 -0.000000309 0.000001698 -0.000000464 47 1 0.000000283 -0.000001898 -0.000002235 48 1 -0.000000529 0.000002990 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006725 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000036 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 92 144 DE= 5.96D-11 DEPred=-2.24D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00235 0.00316 0.00464 0.00585 0.00728 Eigenvalues --- 0.00807 0.00941 0.01309 0.01537 0.01648 Eigenvalues --- 0.01745 0.01874 0.01965 0.02100 0.02106 Eigenvalues --- 0.02150 0.02166 0.02187 0.02200 0.02204 Eigenvalues --- 0.02212 0.02227 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02316 0.02376 0.02503 Eigenvalues --- 0.02522 0.02703 0.03238 0.03717 0.03971 Eigenvalues --- 0.05044 0.05315 0.05412 0.05548 0.05613 Eigenvalues --- 0.05697 0.06091 0.06446 0.06571 0.07259 Eigenvalues --- 0.07846 0.08182 0.08603 0.09345 0.12297 Eigenvalues --- 0.14656 0.15427 0.15627 0.15926 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16024 Eigenvalues --- 0.16052 0.16125 0.16178 0.16535 0.17175 Eigenvalues --- 0.18032 0.19892 0.21880 0.21992 0.22264 Eigenvalues --- 0.22833 0.23096 0.23345 0.24084 0.24295 Eigenvalues --- 0.24468 0.24827 0.24918 0.25034 0.25458 Eigenvalues --- 0.25604 0.25841 0.26213 0.26951 0.27997 Eigenvalues --- 0.29015 0.29224 0.29967 0.31228 0.32335 Eigenvalues --- 0.32660 0.32999 0.33956 0.34512 0.34539 Eigenvalues --- 0.34609 0.34672 0.34800 0.35117 0.35167 Eigenvalues --- 0.35490 0.35497 0.35520 0.35635 0.35684 Eigenvalues --- 0.35799 0.35810 0.36017 0.36079 0.36305 Eigenvalues --- 0.36554 0.40910 0.41743 0.42267 0.42708 Eigenvalues --- 0.43115 0.43565 0.44605 0.45979 0.46490 Eigenvalues --- 0.46832 0.46898 0.47603 0.47770 0.48036 Eigenvalues --- 0.48295 0.49034 0.49783 0.50467 0.52341 Eigenvalues --- 0.52778 0.53510 0.55382 0.56503 0.61878 Eigenvalues --- 0.64529 0.65852 1.29020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.61175085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35012280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 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-0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.363923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700303 2.596322 2 9 0 -3.549654 -1.001975 1.765926 3 9 0 -6.991701 -0.957348 -1.399701 4 8 0 -0.814816 0.237158 -1.265057 5 7 0 -2.120091 2.019275 0.700899 6 7 0 1.556018 -1.052327 0.249753 7 7 0 -1.849517 2.725920 -0.421313 8 7 0 -3.659680 3.572224 0.623183 9 7 0 8.633972 0.988817 -1.670935 10 6 0 -1.514323 -0.222090 -0.134172 11 6 0 -0.878584 -1.580400 0.289264 12 6 0 -1.368047 0.817728 1.004596 13 6 0 -2.998794 -0.433061 -0.467716 14 6 0 -0.819065 -2.561693 -0.885889 15 6 0 0.489747 -1.407757 0.898001 16 6 0 -3.943012 -0.807261 0.486967 17 6 0 -3.470925 -0.246548 -1.766913 18 6 0 2.659367 -0.983868 1.074636 19 6 0 -5.286038 -0.989767 0.207539 20 6 0 -4.810022 -0.418978 -2.100409 21 6 0 -3.204822 2.529842 1.300440 22 6 0 2.418025 -1.299678 2.383131 23 6 0 -5.695241 -0.787691 -1.101124 24 6 0 3.954489 -0.573914 0.498166 25 6 0 -2.799885 3.644695 -0.422073 26 6 0 5.152632 -0.726741 1.207150 27 6 0 3.991138 -0.017064 -0.786131 28 6 0 6.358188 -0.324435 0.655384 29 6 0 5.191269 0.386745 -1.349520 30 6 0 6.380403 0.235396 -0.627538 31 6 0 7.626690 0.651776 -1.204658 32 1 0 -1.529849 -1.997159 1.062296 33 1 0 -0.314021 1.082027 1.108764 34 1 0 -1.736517 0.429522 1.952976 35 1 0 -0.160773 -2.178948 -1.666566 36 1 0 -1.815342 -2.714755 -1.307427 37 1 0 -0.436309 -3.526766 -0.545857 38 1 0 -1.013353 1.183825 -1.365615 39 1 0 -2.758276 0.035178 -2.532154 40 1 0 -5.982868 -1.277144 0.984406 41 1 0 -5.163867 -0.271753 -3.113454 42 1 0 -3.614336 2.120792 2.212621 43 1 0 3.102976 -1.306451 3.217970 44 1 0 -2.867312 4.390602 -1.200777 45 1 0 5.153025 -1.174191 2.194764 46 1 0 3.064955 0.097389 -1.336547 47 1 0 7.281093 -0.447571 1.210408 48 1 0 5.211014 0.819542 -2.343246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599513 4.266339 6.292764 0.000000 5 N 5.073834 3.507975 6.083205 2.957138 0.000000 6 N 2.560102 5.326275 8.705930 3.094879 4.811658 7 N 5.960382 4.644533 6.400450 2.824260 1.353483 8 N 7.159509 4.716065 5.975905 4.772982 2.188155 9 N 9.347887 12.814680 15.748739 9.487325 11.060620 10 C 3.850951 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106400 6.372676 2.392383 3.829941 12 C 3.663080 2.941148 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419649 2.855124 14 C 3.920808 4.113509 6.398387 2.824421 5.019545 15 C 1.744963 4.151471 7.839283 3.014373 4.312151 16 C 5.234450 1.352176 3.588391 3.734435 3.370179 17 C 6.251621 3.613560 3.610532 2.746042 3.612312 18 C 2.534283 6.247411 9.963240 4.362913 5.657010 19 C 6.542915 2.333184 2.343834 4.864741 4.395560 20 C 7.400458 4.108158 2.353839 4.134005 4.585644 21 C 5.943242 3.579011 5.813063 4.189308 1.340436 22 C 1.715501 6.006892 10.147410 5.111007 5.868547 23 C 7.498073 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622507 11.116114 5.149084 6.608044 25 C 7.097776 5.190476 6.301260 4.032670 2.089301 26 C 4.705410 8.724549 12.423110 6.530800 7.790340 27 C 4.969007 8.021632 11.040079 4.836444 6.610979 28 C 6.079410 9.992882 13.521963 7.446843 8.796378 29 C 6.287236 9.382871 12.256992 6.008541 7.766940 30 C 6.759308 10.289110 13.447380 7.223407 8.786659 31 C 8.190311 11.682035 14.707980 8.451898 10.025016 32 H 2.775148 2.359046 6.080663 3.304545 4.075627 33 H 3.333998 3.904389 7.419087 2.568973 2.075253 34 H 3.346764 2.317679 6.385985 3.352949 2.059645 35 H 4.388149 4.965056 6.944429 2.535064 5.202778 36 H 4.787433 3.922620 5.467329 3.117153 5.151435 37 H 3.827418 4.627292 7.092540 3.850668 5.928583 38 H 5.212758 4.584441 6.350309 0.972474 2.488640 39 H 6.458874 4.491710 4.493266 2.328813 3.846629 40 H 6.949295 2.570413 2.608444 5.836262 5.086040 41 H 8.353300 5.191075 2.597684 4.752874 5.390980 42 H 5.823629 3.155217 5.824981 4.845578 2.127998 43 H 2.452359 6.816056 11.106181 6.150557 6.684050 44 H 8.043687 6.192480 6.756532 4.633354 3.130160 45 H 4.439004 8.714940 12.667343 7.041122 8.082579 46 H 4.898491 7.388301 10.112012 3.882946 5.893177 47 H 6.779919 10.859145 14.518443 8.493558 9.732789 48 H 7.108312 9.846447 12.367452 6.149170 8.028155 6 7 8 9 10 6 N 0.000000 7 N 5.130610 0.000000 8 N 6.980647 2.254748 0.000000 9 N 7.612670 10.699656 12.769919 0.000000 10 C 3.203700 2.980867 4.424133 10.335175 0.000000 11 C 2.491527 4.471244 5.864771 10.046491 1.558355 12 C 3.552049 2.430273 3.603374 10.355101 1.549003 13 C 4.652372 3.361867 4.203467 11.780947 1.536038 14 C 3.034615 5.407080 6.926133 10.128294 2.553861 15 C 1.297494 4.929506 6.487948 8.869691 2.547054 16 C 5.509597 4.206074 4.390754 12.886542 2.574251 17 C 5.475983 3.643511 4.509013 12.168151 2.548476 18 C 1.379310 6.027472 7.803341 6.864806 4.411486 19 C 6.842472 5.100143 4.861024 14.184856 3.864185 20 C 6.815487 4.634041 4.966985 13.524323 3.842718 21 C 6.049916 2.199939 1.323682 12.302881 3.533982 22 C 2.314203 6.502481 7.985696 7.765994 4.791802 23 C 7.380763 5.253303 5.111321 14.450156 4.328392 24 C 2.458302 6.739498 8.670735 5.389313 5.516478 25 C 6.441061 1.321873 1.355381 11.804509 4.085044 26 C 3.736073 7.975139 9.822370 4.831795 6.819245 27 C 2.841590 6.462994 8.567622 4.832245 5.547719 28 C 4.873930 8.822152 10.749077 3.509358 7.912667 29 C 4.224174 7.477029 9.611353 3.509702 6.841981 30 C 5.069769 8.600978 10.653731 2.595168 7.923345 31 C 6.470884 9.732122 11.800515 1.160012 9.244875 32 H 3.327989 4.960923 5.978882 10.940286 2.140712 33 H 2.964863 2.720527 4.198845 9.370272 2.164795 34 H 3.992197 3.305066 3.917075 10.999664 2.197761 35 H 2.808723 5.334814 7.110645 9.347850 2.830128 36 H 4.068728 5.512469 6.830442 11.092194 2.771375 37 H 3.274937 6.411611 7.883682 10.194425 3.500355 38 H 3.769809 1.992219 4.082011 9.654125 1.934946 39 H 5.247362 3.538585 4.824870 11.464487 2.713655 40 H 7.577933 5.923273 5.389254 15.027889 4.725701 41 H 7.554953 5.217143 5.567871 13.930193 4.711450 42 H 6.376057 3.227751 2.152911 12.899009 3.925122 43 H 3.356780 7.350618 8.733149 7.730561 5.807938 44 H 7.162079 2.101104 2.150446 12.003030 4.923936 45 H 4.091012 8.431508 10.132230 5.633758 7.126288 46 H 2.472870 5.647908 7.818934 5.649816 4.745267 47 H 5.836529 9.803142 11.670650 3.492224 8.900454 48 H 4.856597 7.561693 9.750187 3.492464 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836901 4.492092 17 C 3.567529 3.638138 1.394850 3.628837 4.912951 18 C 3.672840 4.412563 5.890418 4.293330 2.217687 19 C 4.447604 4.387823 2.448954 4.860080 5.831907 20 C 4.745065 4.797676 2.438531 4.689778 6.168929 21 C 4.829902 2.528360 3.456533 6.032876 5.414469 22 C 3.915445 4.551714 6.182255 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193313 6.529552 24 C 4.941178 5.524719 7.021460 5.352914 3.586028 25 C 5.612399 3.475240 4.082860 6.531311 6.171835 26 C 6.160098 6.704152 8.326894 6.588553 4.722484 27 C 5.226345 5.711781 7.009535 5.442715 4.126750 28 C 7.354071 7.818004 9.424768 7.674230 5.972525 29 C 6.587745 6.982279 8.278090 6.710615 5.511433 30 C 7.538602 7.939864 9.404345 7.728052 6.302940 31 C 8.919310 9.263565 10.706113 9.042057 7.720027 32 H 1.093349 2.820124 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624783 34 H 2.746593 1.088989 2.863065 4.224717 3.073242 35 H 2.167667 4.191979 3.541147 1.090550 2.755887 36 H 2.171105 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092471 2.726262 38 H 3.224551 2.424405 2.713396 3.781109 3.754938 39 H 3.755494 3.879913 2.130492 3.635170 4.939400 40 H 5.160320 5.068084 3.424301 5.640295 6.474509 41 H 5.626251 5.705573 3.422498 5.392882 7.024644 42 H 4.988233 2.864108 3.753034 6.272158 5.569773 43 H 4.950271 5.422287 7.181830 5.813751 3.495925 44 H 6.467467 4.458351 4.880819 7.254576 7.021088 45 H 6.338473 6.921605 8.607568 6.861592 4.845856 46 H 4.583637 5.064715 6.148601 4.728575 3.726978 47 H 8.289278 8.743623 10.415967 8.629979 6.865999 48 H 7.055000 7.381876 8.513963 7.065302 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796950 0.000000 19 C 1.383874 2.783068 7.992580 0.000000 20 C 2.756263 1.390730 8.135833 2.424668 0.000000 21 C 3.513249 4.145818 6.840019 4.232438 4.778910 22 C 6.655877 7.280912 1.367531 8.011355 8.551165 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900955 7.770105 1.475710 9.254443 9.142934 25 C 4.685403 4.171410 7.312125 5.296754 4.834346 26 C 9.124466 9.134625 2.509989 10.489720 10.501863 27 C 8.074399 7.529740 2.484105 9.380805 8.907821 28 C 10.313884 10.123490 3.780463 11.671813 11.503575 29 C 9.393264 8.695337 3.763726 10.681440 10.061751 30 C 10.435619 9.928702 4.269673 11.760281 11.305891 31 C 11.783395 11.148102 5.704806 13.093033 12.514819 32 H 2.751403 3.851862 4.310039 3.981759 4.822125 33 H 4.138311 4.472211 3.620790 5.461272 5.724145 34 H 2.923599 4.159665 4.700314 4.202383 5.157161 35 H 4.563394 3.834234 4.110425 5.585227 4.990113 36 H 3.374220 3.007346 5.356605 4.161302 3.855842 37 H 4.556249 4.632463 4.321520 5.524839 5.586085 38 H 3.997422 2.871701 4.913511 5.045309 4.186119 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647680 1.082442 3.410000 41 H 3.839308 2.163298 8.902258 3.399921 1.083116 42 H 3.414586 4.632661 7.091775 4.060851 5.146098 43 H 7.573210 8.317970 2.212404 8.918438 9.575401 44 H 5.569864 4.710416 8.037824 6.064813 5.264554 45 H 9.262240 9.535614 2.740300 10.628128 10.875715 46 H 7.297615 6.559058 2.673466 8.561844 7.928769 47 H 11.253145 11.158438 4.654718 12.618736 12.536243 48 H 9.718682 8.766115 4.630886 10.952999 10.100201 21 22 23 24 25 21 C 0.000000 22 C 6.888675 0.000000 23 C 4.793299 8.844616 0.000000 24 C 7.844277 2.537823 9.783696 0.000000 25 C 2.091393 7.716384 5.337625 8.016550 0.000000 26 C 8.970009 3.031380 11.090906 1.400558 9.219889 27 C 7.913428 3.763510 9.722089 1.400302 7.723924 28 C 10.000707 4.411473 12.189548 2.421720 10.039184 29 C 9.061429 4.946472 10.952492 2.422072 8.679455 30 C 10.042814 5.207785 12.128156 2.794146 9.795061 31 C 11.274941 6.618958 13.399874 4.229302 10.875821 32 H 4.832803 4.220994 4.847029 5.694017 5.970500 33 H 3.238771 3.841953 6.110399 4.618998 3.884617 34 H 2.644441 4.520551 5.145932 5.959103 4.136297 35 H 6.343663 4.880918 5.734602 4.919103 6.513716 36 H 6.019753 5.791723 4.337021 6.413604 6.495828 37 H 6.910570 4.656834 5.955437 5.393368 7.551932 38 H 3.704342 5.656433 5.086935 5.589524 3.184000 39 H 4.594728 7.261952 3.369083 7.390199 4.181242 40 H 4.723405 8.516568 2.161418 9.974067 6.027775 41 H 5.582943 9.420942 2.144300 9.812212 5.307589 42 H 1.080323 6.936718 4.875484 8.215102 3.150750 43 H 7.627737 1.079889 9.814902 2.942621 8.521005 44 H 3.135670 8.553272 5.901002 8.606381 1.080418 45 H 9.185493 2.744350 11.344476 2.162237 9.660139 46 H 7.223616 4.025707 8.807941 2.146646 6.914911 47 H 10.900803 5.074525 13.184995 3.404342 11.001716 48 H 9.328873 5.884771 11.093803 3.405026 8.709012 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073704 7.528165 8.391181 33 H 5.758959 4.830426 6.833890 6.069167 6.967556 34 H 7.025210 6.364603 8.232645 7.674798 8.519456 35 H 6.212843 4.763116 7.164323 5.943707 7.049512 36 H 7.669939 6.423745 8.739156 7.662485 8.737041 37 H 6.492259 5.654912 7.606779 6.901527 7.786404 38 H 6.949011 5.179079 7.790950 6.255631 7.490788 39 H 8.783244 6.971794 9.664349 8.044718 9.337190 40 H 11.151319 10.208006 12.382147 11.535903 12.559324 41 H 11.193962 9.449625 12.122898 10.524919 11.819778 42 H 9.272494 8.450217 10.385343 9.655798 10.560115 43 H 2.929258 4.299324 4.257653 5.299985 5.282684 44 H 9.813501 8.163197 10.525529 8.999651 10.154535 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282024 3.310859 0.000000 34 H 9.883810 2.593223 1.778188 0.000000 35 H 8.298852 3.058448 4.284845 4.731614 0.000000 36 H 10.024773 2.492395 4.744207 4.530222 1.775857 37 H 9.105283 2.474203 4.898337 4.856637 1.774408 38 H 8.657905 4.034870 2.573321 3.479222 3.482198 39 H 10.487610 4.308073 4.508499 4.616913 3.521167 40 H 13.918793 4.511526 6.141416 4.677855 6.460472 41 H 12.965136 5.798276 6.571214 6.156884 5.546335 42 H 11.840459 4.756665 3.631751 2.540475 6.742622 43 H 6.622559 5.156266 4.672199 5.294762 5.939024 44 H 11.140149 6.907518 4.774928 5.187968 7.120485 45 H 4.583585 6.827925 6.013195 7.077864 6.644988 46 H 4.597192 5.590510 4.285619 5.829700 3.961810 47 H 2.675920 8.947394 7.748274 9.090544 8.164313 48 H 2.675821 8.060444 6.520067 8.177887 6.189098 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154554 4.693011 2.392689 0.000000 40 H 4.968651 6.177931 6.022877 4.948371 0.000000 41 H 4.521351 6.287883 4.732908 2.493789 4.298143 42 H 6.245769 7.043009 4.521813 5.253143 4.320234 43 H 6.830256 5.623409 6.644914 8.319746 9.356400 44 H 7.183601 8.308034 3.707797 4.555675 6.826790 45 H 7.949643 6.654793 7.500717 9.294892 11.201950 46 H 5.632610 5.100837 4.220637 5.945029 9.441359 47 H 9.706943 8.492596 8.837147 10.725145 13.291799 48 H 7.933086 7.349371 6.311197 8.010025 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040893 0.000000 43 H 10.464140 7.607825 0.000000 44 H 5.538055 4.166698 9.360880 0.000000 45 H 11.637433 9.366101 2.295026 10.335494 0.000000 46 H 8.426575 7.829667 4.766114 7.324063 4.295010 47 H 13.175876 11.238829 4.714302 11.498341 2.454711 48 H 10.460511 10.016785 6.315917 8.906012 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557110493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135965920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000625 -0.000003610 -0.000002361 2 9 0.000000388 -0.000002294 -0.000000470 3 9 -0.000000315 0.000002044 0.000000529 4 8 -0.000000145 0.000001646 0.000000635 5 7 0.000000376 -0.000000934 0.000003345 6 7 0.000000107 -0.000000298 -0.000001781 7 7 0.000000198 0.000000741 0.000004268 8 7 0.000000153 -0.000000787 0.000005878 9 7 -0.000000235 0.000002010 -0.000000676 10 6 -0.000000085 0.000000242 0.000000157 11 6 0.000000023 -0.000000420 -0.000001767 12 6 0.000000200 -0.000001314 0.000001613 13 6 -0.000000135 0.000000691 0.000000125 14 6 -0.000000277 0.000001177 -0.000003161 15 6 0.000000104 -0.000001240 -0.000001780 16 6 -0.000000084 -0.000000619 0.000000069 17 6 -0.000000376 0.000002394 0.000000675 18 6 0.000000130 -0.000001682 -0.000001938 19 6 0.000000239 -0.000000163 0.000000208 20 6 -0.000000552 0.000002934 0.000000728 21 6 0.000000286 -0.000001701 0.000004281 22 6 0.000000516 -0.000003255 -0.000002098 23 6 -0.000000347 0.000001655 0.000000256 24 6 0.000000104 -0.000000786 -0.000001574 25 6 -0.000000065 0.000000470 0.000005633 26 6 0.000000371 -0.000001843 -0.000001988 27 6 -0.000000182 0.000000926 -0.000000961 28 6 0.000000211 -0.000001117 -0.000001775 29 6 -0.000000262 0.000001653 -0.000000602 30 6 -0.000000052 0.000000686 -0.000001203 31 6 -0.000000558 0.000001239 -0.000000656 32 1 0.000000221 -0.000001376 -0.000002240 33 1 0.000000296 -0.000001533 0.000001634 34 1 0.000000519 -0.000002602 0.000001092 35 1 -0.000000444 0.000002209 -0.000002780 36 1 -0.000000356 0.000001803 -0.000003075 37 1 -0.000000248 0.000000728 -0.000004489 38 1 -0.000000321 0.000001815 0.000001965 39 1 -0.000000603 0.000003448 0.000000836 40 1 0.000000170 -0.000001191 -0.000000185 41 1 -0.000000757 0.000004305 0.000000963 42 1 0.000000634 -0.000002879 0.000003807 43 1 0.000000718 -0.000004462 -0.000002368 44 1 -0.000000122 0.000001667 0.000006676 45 1 0.000000502 -0.000003092 -0.000002731 46 1 -0.000000296 0.000001653 -0.000000477 47 1 0.000000267 -0.000001865 -0.000002211 48 1 -0.000000540 0.000002928 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006676 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000045 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 92 145 DE= -3.91D-11 DEPred=-1.36D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00294 0.00316 0.00457 0.00587 0.00729 Eigenvalues --- 0.00807 0.00940 0.01307 0.01537 0.01648 Eigenvalues --- 0.01744 0.01875 0.01965 0.02100 0.02106 Eigenvalues --- 0.02150 0.02166 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02227 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02317 0.02376 0.02503 Eigenvalues --- 0.02522 0.02702 0.03244 0.03743 0.03971 Eigenvalues --- 0.05046 0.05314 0.05405 0.05550 0.05613 Eigenvalues --- 0.05696 0.06090 0.06446 0.06571 0.07263 Eigenvalues --- 0.07847 0.08182 0.08604 0.09344 0.12295 Eigenvalues --- 0.14653 0.15423 0.15624 0.15926 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16024 Eigenvalues --- 0.16052 0.16126 0.16176 0.16538 0.17175 Eigenvalues --- 0.18035 0.19884 0.21859 0.21992 0.22263 Eigenvalues --- 0.22832 0.23098 0.23344 0.24090 0.24285 Eigenvalues --- 0.24483 0.24826 0.24914 0.25034 0.25465 Eigenvalues --- 0.25601 0.25841 0.26213 0.26959 0.27990 Eigenvalues --- 0.29020 0.29218 0.29965 0.31190 0.32330 Eigenvalues --- 0.32661 0.32957 0.33961 0.34511 0.34539 Eigenvalues --- 0.34601 0.34672 0.34796 0.35090 0.35169 Eigenvalues --- 0.35490 0.35497 0.35520 0.35635 0.35684 Eigenvalues --- 0.35799 0.35808 0.36018 0.36079 0.36306 Eigenvalues --- 0.36562 0.40930 0.41684 0.42272 0.42710 Eigenvalues --- 0.43111 0.43566 0.44620 0.45976 0.46490 Eigenvalues --- 0.46777 0.46894 0.47602 0.47765 0.48016 Eigenvalues --- 0.48309 0.49039 0.49799 0.50470 0.52338 Eigenvalues --- 0.52748 0.53511 0.55397 0.56491 0.61850 Eigenvalues --- 0.64502 0.65863 1.29018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.30322689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94016684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.337036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700290 2.596325 2 9 0 -3.549659 -1.001990 1.765919 3 9 0 -6.991693 -0.957346 -1.399722 4 8 0 -0.814811 0.237177 -1.265041 5 7 0 -2.120103 2.019275 0.700921 6 7 0 1.556022 -1.052323 0.249753 7 7 0 -1.849523 2.725932 -0.421282 8 7 0 -3.659713 3.572202 0.623193 9 7 0 8.633980 0.988784 -1.670956 10 6 0 -1.514323 -0.222081 -0.134164 11 6 0 -0.878580 -1.580393 0.289265 12 6 0 -1.368055 0.817729 1.004613 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819060 -2.561679 -0.885892 15 6 0 0.489750 -1.407749 0.898002 16 6 0 -3.943012 -0.807266 0.486960 17 6 0 -3.470918 -0.246532 -1.766913 18 6 0 2.659371 -0.983862 1.074635 19 6 0 -5.286036 -0.989773 0.207525 20 6 0 -4.810013 -0.418963 -2.100417 21 6 0 -3.204851 2.529821 1.300449 22 6 0 2.418028 -1.299667 2.383132 23 6 0 -5.695235 -0.787687 -1.101138 24 6 0 3.954494 -0.573915 0.498163 25 6 0 -2.799904 3.644693 -0.422050 26 6 0 5.152633 -0.726704 1.207162 27 6 0 3.991148 -0.017111 -0.786155 28 6 0 6.358189 -0.324406 0.655393 29 6 0 5.191280 0.386688 -1.349548 30 6 0 6.380410 0.235377 -0.627550 31 6 0 7.626697 0.651749 -1.204675 32 1 0 -1.529845 -1.997157 1.062295 33 1 0 -0.314031 1.082032 1.108786 34 1 0 -1.736528 0.429515 1.952988 35 1 0 -0.160767 -2.178930 -1.666567 36 1 0 -1.815336 -2.714740 -1.307432 37 1 0 -0.436303 -3.526754 -0.545864 38 1 0 -1.013350 1.183844 -1.365594 39 1 0 -2.758267 0.035202 -2.532149 40 1 0 -5.982869 -1.277160 0.984386 41 1 0 -5.163854 -0.271730 -3.113462 42 1 0 -3.614372 2.120759 2.212622 43 1 0 3.102978 -1.306439 3.217972 44 1 0 -2.867330 4.390605 -1.200749 45 1 0 5.153022 -1.174116 2.194794 46 1 0 3.064969 0.097311 -1.336583 47 1 0 7.281090 -0.447512 1.210429 48 1 0 5.211030 0.819449 -2.343290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073825 3.507975 6.083203 2.957138 0.000000 6 N 2.560102 5.326281 8.705930 3.094877 4.811669 7 N 5.960371 4.644536 6.400453 2.824262 1.353484 8 N 7.159504 4.716054 5.975875 4.772974 2.188155 9 N 9.347889 12.814693 15.748735 9.487325 11.060652 10 C 3.850947 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663072 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920813 4.113502 6.398383 2.824423 5.019544 15 C 1.744963 4.151475 7.839285 3.014368 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370179 17 C 6.251620 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247420 9.963241 4.362908 5.657019 19 C 6.542920 2.333184 2.343834 4.864742 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943237 3.579001 5.813040 4.189301 1.340436 22 C 1.715500 6.006900 10.147414 5.110998 5.868546 23 C 7.498078 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622517 11.116114 5.149080 6.608061 25 C 7.097767 5.190472 6.301245 4.032666 2.089301 26 C 4.705410 8.724556 12.423111 6.530792 7.790338 27 C 4.969009 8.021649 11.040078 4.836449 6.611026 28 C 6.079410 9.992890 13.521962 7.446837 8.796383 29 C 6.287238 9.382888 12.256989 6.008547 7.766987 30 C 6.759309 10.289123 13.447378 7.223407 8.786686 31 C 8.190312 11.682047 14.707976 8.451898 10.025046 32 H 2.775150 2.359045 6.080668 3.304544 4.075625 33 H 3.333986 3.904390 7.419087 2.568972 2.075253 34 H 3.346759 2.317681 6.385986 3.352949 2.059646 35 H 4.388151 4.965051 6.944424 2.535068 5.202780 36 H 4.787437 3.922610 5.467323 3.117156 5.151432 37 H 3.827426 4.627284 7.092536 3.850670 5.928582 38 H 5.212746 4.584441 6.350310 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328814 3.846627 40 H 6.949302 2.570413 2.608444 5.836263 5.086039 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823629 3.155201 5.824951 4.845571 2.127998 43 H 2.452358 6.816065 11.106186 6.150547 6.684048 44 H 8.043676 6.192477 6.756518 4.633349 3.130160 45 H 4.439003 8.714943 12.667346 7.041111 8.082559 46 H 4.898494 7.388321 10.112010 3.882960 5.893246 47 H 6.779918 10.859151 14.518442 8.493549 9.732784 48 H 7.108314 9.846467 12.367448 6.149180 8.028220 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612669 10.699682 12.769967 0.000000 10 C 3.203703 2.980868 4.424124 10.335182 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552061 2.430273 3.603373 10.355126 1.549004 13 C 4.652374 3.361870 4.203449 11.780950 1.536038 14 C 3.034610 5.407082 6.926120 10.128281 2.553861 15 C 1.297494 4.929505 6.487948 8.869690 2.547053 16 C 5.509601 4.206078 4.390735 12.886549 2.574251 17 C 5.475981 3.643513 4.508989 12.168146 2.548477 18 C 1.379310 6.027475 7.803355 6.864806 4.411488 19 C 6.842474 5.100146 4.861001 14.184859 3.864185 20 C 6.815485 4.634044 4.966955 13.524316 3.842719 21 C 6.049928 2.199939 1.323682 12.302925 3.533973 22 C 2.314203 6.502474 7.985701 7.765996 4.791800 23 C 7.380763 5.253306 5.111292 14.450154 4.328392 24 C 2.458302 6.739509 8.670759 5.389313 5.516482 25 C 6.441069 1.321873 1.355381 11.804547 4.085038 26 C 3.736077 7.975130 9.822375 4.831795 6.819245 27 C 2.841586 6.463038 8.567679 4.832244 5.547731 28 C 4.873932 8.822150 10.749091 3.509358 7.912668 29 C 4.224171 7.477075 9.611415 3.509701 6.841993 30 C 5.069769 8.601000 10.653771 2.595168 7.923352 31 C 6.470883 9.732147 11.800560 1.160012 9.244881 32 H 3.327988 4.960923 5.978872 10.940285 2.140712 33 H 2.964879 2.720524 4.198850 9.370302 2.164795 34 H 3.992209 3.305066 3.917076 10.999690 2.197761 35 H 2.808717 5.334819 7.110636 9.347834 2.830129 36 H 4.068723 5.512471 6.830423 11.092179 2.771374 37 H 3.274931 6.411613 7.883669 10.194407 3.500355 38 H 3.769809 1.992221 4.082005 9.654132 1.934946 39 H 5.247359 3.538587 4.824848 11.464478 2.713655 40 H 7.577936 5.923276 5.389233 15.027895 4.725701 41 H 7.554950 5.217145 5.567840 13.930181 4.711450 42 H 6.376071 3.227751 2.152911 12.899057 3.925112 43 H 3.356780 7.350609 8.733156 7.730566 5.807936 44 H 7.162085 2.101104 2.150446 12.003067 4.923932 45 H 4.091018 8.431480 10.132215 5.633758 7.126283 46 H 2.472862 5.647978 7.819012 5.649815 4.745286 47 H 5.836532 9.803128 11.670652 3.492225 8.900452 48 H 4.856592 7.561759 9.750269 3.492463 7.155095 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447604 4.387823 2.448954 4.860074 5.831909 20 C 4.745067 4.797676 2.438531 4.689776 6.168930 21 C 4.829895 2.528359 3.456516 6.032865 5.414471 22 C 3.915445 4.551714 6.182255 4.770527 2.436298 23 C 5.075605 5.073070 2.792453 5.193309 6.529554 24 C 4.941178 5.524734 7.021463 5.352908 3.586029 25 C 5.612395 3.475239 4.082850 6.531305 6.171833 26 C 6.160102 6.704153 8.326894 6.588560 4.722487 27 C 5.226341 5.711819 7.009541 5.442690 4.126748 28 C 7.354073 7.818010 9.424769 7.674233 5.972526 29 C 6.587740 6.982317 8.278096 6.710591 5.511431 30 C 7.538601 7.939887 9.404348 7.728042 6.302940 31 C 8.919309 9.263589 10.706116 9.042044 7.720026 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541144 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781111 3.754933 39 H 3.755496 3.879913 2.130493 3.635172 4.939398 40 H 5.160321 5.068085 3.424301 5.640289 6.474513 41 H 5.626253 5.705572 3.422498 5.392881 7.024644 42 H 4.988224 2.864107 3.753014 6.272143 5.569776 43 H 4.950271 5.422286 7.181831 5.813752 3.495924 44 H 6.467463 4.458350 4.880810 7.254570 7.021086 45 H 6.338480 6.921591 8.607566 6.861612 4.845861 46 H 4.583629 5.064771 6.148611 4.728534 3.726974 47 H 8.289282 8.743621 10.415966 8.629989 6.866001 48 H 7.054994 7.381925 8.513971 7.065268 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145798 6.840034 4.232418 4.778888 22 C 6.655881 7.280910 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770102 1.475710 9.254448 9.142932 25 C 4.685396 4.171396 7.312132 5.296744 4.834331 26 C 9.124469 9.134622 2.509990 10.489723 10.501861 27 C 8.074409 7.529738 2.484106 9.380812 8.907817 28 C 10.313888 10.123487 3.780464 11.671816 11.503572 29 C 9.393274 8.695335 3.763727 10.681446 10.061747 30 C 10.435626 9.928698 4.269674 11.760285 11.305886 31 C 11.783401 11.148098 5.704806 13.093036 12.514813 32 H 2.751405 3.851866 4.310040 3.981762 4.822131 33 H 4.138312 4.472211 3.620801 5.461272 5.724144 34 H 2.923601 4.159665 4.700325 4.202384 5.157162 35 H 4.563389 3.834232 4.110420 5.585221 4.990110 36 H 3.374212 3.007345 5.356602 4.161293 3.855840 37 H 4.556243 4.632462 4.321517 5.524833 5.586084 38 H 3.997423 2.871702 4.913506 5.045311 4.186120 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414563 4.632639 7.091793 4.060824 5.146071 43 H 7.573215 8.317968 2.212405 8.918444 9.575401 44 H 5.569857 4.710403 8.037829 6.064804 5.264538 45 H 9.262242 9.535611 2.740301 10.628131 10.875714 46 H 7.297628 6.559058 2.673466 8.561852 7.928766 47 H 11.253147 11.158434 4.654719 12.618738 12.536239 48 H 9.718693 8.766113 4.630886 10.953006 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793276 8.844619 0.000000 24 C 7.844301 2.537824 9.783697 0.000000 25 C 2.091393 7.716382 5.337611 8.016567 0.000000 26 C 8.970016 3.031378 11.090906 1.400558 9.219885 27 C 7.913482 3.763514 9.722089 1.400302 7.723975 28 C 10.000722 4.411472 12.189547 2.421720 10.039189 29 C 9.061486 4.946475 10.952492 2.422072 8.679509 30 C 10.042852 5.207786 12.128155 2.794146 9.795092 31 C 11.274983 6.618960 13.399872 4.229302 10.875856 32 H 4.832794 4.220995 4.847034 5.694017 5.970494 33 H 3.238776 3.841951 6.110399 4.619018 3.884618 34 H 2.644441 4.520555 5.145934 5.959120 4.136297 35 H 6.343656 4.880917 5.734597 4.919095 6.513712 36 H 6.019736 5.791724 4.337015 6.413598 6.495818 37 H 6.910559 4.656838 5.955433 5.393361 7.551926 38 H 3.704338 5.656423 5.086936 5.589524 3.183996 39 H 4.594711 7.261948 3.369083 7.390194 4.181229 40 H 4.723388 8.516576 2.161418 9.974074 6.027766 41 H 5.582920 9.420941 2.144300 9.812207 5.307572 42 H 1.080323 6.936731 4.875454 8.215130 3.150750 43 H 7.627745 1.079889 9.814906 2.942623 8.521003 44 H 3.135670 8.553268 5.900990 8.606395 1.080418 45 H 9.185480 2.744345 11.344478 2.162237 9.660116 46 H 7.223690 4.025712 8.807942 2.146646 6.914986 47 H 10.900806 5.074523 13.184995 3.404342 11.001708 48 H 9.328947 5.884775 11.093802 3.405026 8.709089 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073707 7.528162 8.391180 33 H 5.758959 4.830475 6.833897 6.069214 6.967584 34 H 7.025214 6.364641 8.232654 7.674835 8.519480 35 H 6.212849 4.763086 7.164324 5.943678 7.049498 36 H 7.669945 6.423721 8.739158 7.662461 8.737029 37 H 6.492271 5.654879 7.606784 6.901495 7.786390 38 H 6.949000 5.179097 7.790943 6.255650 7.490793 39 H 8.783239 6.971789 9.664342 8.044712 9.337183 40 H 11.151325 10.208015 12.382153 11.535912 12.559331 41 H 11.193958 9.449617 12.122893 10.524910 11.819769 42 H 9.272506 8.450272 10.385363 9.655856 10.560157 43 H 2.929254 4.299331 4.257652 5.299992 5.282688 44 H 9.813495 8.163246 10.525531 8.999705 10.154564 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282054 3.310856 0.000000 34 H 9.883836 2.593219 1.778188 0.000000 35 H 8.298837 3.058448 4.284851 4.731615 0.000000 36 H 10.024760 2.492396 4.744207 4.530219 1.775857 37 H 9.105267 2.474202 4.898339 4.856635 1.774408 38 H 8.657912 4.034870 2.573319 3.479222 3.482201 39 H 10.487602 4.308078 4.508498 4.616913 3.521167 40 H 13.918800 4.511529 6.141416 4.677857 6.460466 41 H 12.965126 5.798281 6.571213 6.156885 5.546332 42 H 11.840505 4.756652 3.631757 2.540476 6.742612 43 H 6.622563 5.156266 4.672196 5.294765 5.939023 44 H 11.140183 6.907513 4.774929 5.187968 7.120481 45 H 4.583584 6.827932 6.013176 7.077853 6.645007 46 H 4.597191 5.590503 4.285691 5.829752 3.961759 47 H 2.675920 8.947397 7.748271 9.090545 8.164322 48 H 2.675821 8.060438 6.520128 8.177934 6.189057 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154557 4.693013 2.392690 0.000000 40 H 4.968642 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287883 4.732909 2.493789 4.298143 42 H 6.245747 7.042994 4.521808 5.253124 4.320208 43 H 6.830257 5.623413 6.644903 8.319741 9.356409 44 H 7.183592 8.308028 3.707794 4.555661 6.826782 45 H 7.949662 6.654823 7.500699 9.294888 11.201955 46 H 5.632572 5.100783 4.220673 5.945025 9.441369 47 H 9.706952 8.492612 8.837135 10.725139 13.291804 48 H 7.933051 7.349325 6.311226 8.010019 11.864762 41 42 43 44 45 41 H 0.000000 42 H 6.040866 0.000000 43 H 10.464139 7.607839 0.000000 44 H 5.538038 4.166698 9.360875 0.000000 45 H 11.637432 9.366094 2.295013 10.335467 0.000000 46 H 8.426567 7.829738 4.766123 7.324138 4.295011 47 H 13.175871 11.238839 4.714298 11.498330 2.454710 48 H 10.460500 10.016859 6.315926 8.906091 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558003741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136858761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000551 -0.000003516 -0.000002344 2 9 0.000000396 -0.000002307 -0.000000359 3 9 -0.000000330 0.000002054 0.000000501 4 8 -0.000000323 0.000001675 0.000000639 5 7 0.000000287 -0.000000904 0.000003334 6 7 0.000000080 -0.000000407 -0.000001618 7 7 -0.000000114 0.000000526 0.000004196 8 7 0.000000278 -0.000000755 0.000005724 9 7 -0.000000367 0.000001955 -0.000000599 10 6 0.000000009 0.000000167 0.000000157 11 6 0.000000016 -0.000000371 -0.000001801 12 6 0.000000294 -0.000001331 0.000001554 13 6 -0.000000092 0.000000685 0.000000275 14 6 -0.000000268 0.000001156 -0.000003127 15 6 0.000000169 -0.000001309 -0.000001896 16 6 0.000000107 -0.000000586 -0.000000018 17 6 -0.000000434 0.000002456 0.000000603 18 6 0.000000274 -0.000001515 -0.000001807 19 6 0.000000022 -0.000000154 0.000000042 20 6 -0.000000506 0.000002928 0.000000701 21 6 0.000000385 -0.000001650 0.000004247 22 6 0.000000557 -0.000003337 -0.000002284 23 6 -0.000000299 0.000001611 0.000000405 24 6 0.000000091 -0.000000825 -0.000001600 25 6 0.000000029 0.000000683 0.000005781 26 6 0.000000232 -0.000001790 -0.000002120 27 6 -0.000000164 0.000000890 -0.000000825 28 6 0.000000147 -0.000001119 -0.000001819 29 6 -0.000000353 0.000001624 -0.000000597 30 6 -0.000000143 0.000000614 -0.000001060 31 6 -0.000000206 0.000001377 -0.000000864 32 1 0.000000200 -0.000001416 -0.000002192 33 1 0.000000310 -0.000001521 0.000001655 34 1 0.000000477 -0.000002618 0.000001129 35 1 -0.000000448 0.000002216 -0.000002772 36 1 -0.000000391 0.000001770 -0.000003101 37 1 -0.000000222 0.000000710 -0.000004519 38 1 -0.000000301 0.000001835 0.000001946 39 1 -0.000000573 0.000003455 0.000000815 40 1 0.000000208 -0.000001179 -0.000000170 41 1 -0.000000735 0.000004297 0.000000995 42 1 0.000000594 -0.000002914 0.000003848 43 1 0.000000737 -0.000004449 -0.000002373 44 1 -0.000000152 0.000001649 0.000006714 45 1 0.000000503 -0.000003158 -0.000002682 46 1 -0.000000302 0.000001697 -0.000000467 47 1 0.000000291 -0.000001896 -0.000002230 48 1 -0.000000523 0.000002992 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006714 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000026 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 92 146 DE= 4.00D-11 DEPred=-1.34D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00316 0.00462 0.00591 0.00729 Eigenvalues --- 0.00808 0.00940 0.01325 0.01537 0.01649 Eigenvalues --- 0.01746 0.01875 0.01965 0.02099 0.02106 Eigenvalues --- 0.02150 0.02166 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02227 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02317 0.02376 0.02503 Eigenvalues --- 0.02523 0.02704 0.03245 0.03708 0.03971 Eigenvalues --- 0.05046 0.05315 0.05405 0.05550 0.05613 Eigenvalues --- 0.05697 0.06089 0.06446 0.06573 0.07263 Eigenvalues --- 0.07853 0.08179 0.08614 0.09346 0.12297 Eigenvalues --- 0.14658 0.15431 0.15658 0.15929 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16024 Eigenvalues --- 0.16052 0.16127 0.16181 0.16549 0.17178 Eigenvalues --- 0.18044 0.19896 0.21838 0.21991 0.22269 Eigenvalues --- 0.22833 0.23094 0.23355 0.24090 0.24283 Eigenvalues --- 0.24499 0.24829 0.24918 0.25032 0.25464 Eigenvalues --- 0.25593 0.25844 0.26214 0.26964 0.28007 Eigenvalues --- 0.29023 0.29225 0.29965 0.31260 0.32345 Eigenvalues --- 0.32664 0.33021 0.33975 0.34512 0.34539 Eigenvalues --- 0.34607 0.34673 0.34797 0.35118 0.35168 Eigenvalues --- 0.35490 0.35497 0.35520 0.35635 0.35686 Eigenvalues --- 0.35801 0.35821 0.36018 0.36080 0.36305 Eigenvalues --- 0.36563 0.40930 0.41752 0.42267 0.42711 Eigenvalues --- 0.43112 0.43568 0.44665 0.45983 0.46498 Eigenvalues --- 0.46879 0.46968 0.47609 0.47779 0.48055 Eigenvalues --- 0.48329 0.49036 0.49873 0.50471 0.52343 Eigenvalues --- 0.52856 0.53511 0.55405 0.56519 0.61938 Eigenvalues --- 0.64579 0.65897 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.72495864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33166006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 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D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.053310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700304 2.596323 2 9 0 -3.549654 -1.001974 1.765927 3 9 0 -6.991700 -0.957348 -1.399701 4 8 0 -0.814815 0.237159 -1.265055 5 7 0 -2.120092 2.019276 0.700899 6 7 0 1.556019 -1.052325 0.249755 7 7 0 -1.849516 2.725922 -0.421312 8 7 0 -3.659686 3.572219 0.623176 9 7 0 8.633973 0.988816 -1.670937 10 6 0 -1.514323 -0.222088 -0.134171 11 6 0 -0.878583 -1.580399 0.289266 12 6 0 -1.368047 0.817730 1.004597 13 6 0 -2.998793 -0.433060 -0.467715 14 6 0 -0.819065 -2.561692 -0.885886 15 6 0 0.489747 -1.407755 0.898002 16 6 0 -3.943011 -0.807260 0.486968 17 6 0 -3.470925 -0.246547 -1.766912 18 6 0 2.659368 -0.983868 1.074637 19 6 0 -5.286037 -0.989766 0.207539 20 6 0 -4.810021 -0.418978 -2.100409 21 6 0 -3.204827 2.529839 1.300435 22 6 0 2.418026 -1.299679 2.383131 23 6 0 -5.695240 -0.787691 -1.101124 24 6 0 3.954489 -0.573914 0.498166 25 6 0 -2.799887 3.644694 -0.422077 26 6 0 5.152634 -0.726747 1.207147 27 6 0 3.991137 -0.017057 -0.786129 28 6 0 6.358189 -0.324442 0.655381 29 6 0 5.191268 0.386751 -1.349517 30 6 0 6.380403 0.235395 -0.627539 31 6 0 7.626690 0.651775 -1.204660 32 1 0 -1.529848 -1.997157 1.062298 33 1 0 -0.314021 1.082029 1.108765 34 1 0 -1.736518 0.429524 1.952977 35 1 0 -0.160773 -2.178948 -1.666564 36 1 0 -1.815342 -2.714755 -1.307424 37 1 0 -0.436309 -3.526765 -0.545853 38 1 0 -1.013352 1.183825 -1.365614 39 1 0 -2.758275 0.035178 -2.532153 40 1 0 -5.982868 -1.277144 0.984406 41 1 0 -5.163866 -0.271753 -3.113454 42 1 0 -3.614344 2.120788 2.212615 43 1 0 3.102978 -1.306453 3.217970 44 1 0 -2.867313 4.390600 -1.200781 45 1 0 5.153028 -1.174203 2.194759 46 1 0 3.064953 0.097400 -1.336542 47 1 0 7.281095 -0.447583 1.210402 48 1 0 5.211012 0.819553 -2.343242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447666 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599514 4.266339 6.292764 0.000000 5 N 5.073837 3.507975 6.083205 2.957138 0.000000 6 N 2.560102 5.326275 8.705930 3.094878 4.811658 7 N 5.960384 4.644534 6.400452 2.824260 1.353484 8 N 7.159513 4.716061 5.975896 4.772979 2.188155 9 N 9.347887 12.814680 15.748738 9.487324 11.060622 10 C 3.850953 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106400 6.372676 2.392383 3.829941 12 C 3.663083 2.941148 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419649 2.855123 14 C 3.920807 4.113508 6.398386 2.824421 5.019544 15 C 1.744963 4.151471 7.839283 3.014373 4.312152 16 C 5.234451 1.352176 3.588391 3.734435 3.370179 17 C 6.251622 3.613560 3.610532 2.746042 3.612312 18 C 2.534283 6.247412 9.963240 4.362913 5.657012 19 C 6.542916 2.333184 2.343834 4.864741 4.395560 20 C 7.400459 4.108158 2.353839 4.134005 4.585644 21 C 5.943246 3.579007 5.813056 4.189305 1.340436 22 C 1.715501 6.006894 10.147411 5.111008 5.868550 23 C 7.498074 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622507 11.116113 5.149083 6.608046 25 C 7.097779 5.190475 6.301256 4.032668 2.089301 26 C 4.705410 8.724551 12.423110 6.530800 7.790344 27 C 4.969007 8.021632 11.040078 4.836442 6.610977 28 C 6.079410 9.992883 13.521963 7.446843 8.796382 29 C 6.287236 9.382871 12.256991 6.008539 7.766938 30 C 6.759308 10.289110 13.447379 7.223406 8.786660 31 C 8.190311 11.682035 14.707979 8.451898 10.025017 32 H 2.775148 2.359046 6.080663 3.304545 4.075627 33 H 3.334001 3.904389 7.419087 2.568973 2.075253 34 H 3.346768 2.317679 6.385985 3.352949 2.059645 35 H 4.388148 4.965055 6.944428 2.535065 5.202778 36 H 4.787432 3.922619 5.467327 3.117153 5.151435 37 H 3.827416 4.627290 7.092539 3.850668 5.928583 38 H 5.212758 4.584441 6.350310 0.972474 2.488640 39 H 6.458874 4.491710 4.493266 2.328813 3.846628 40 H 6.949296 2.570413 2.608444 5.836262 5.086040 41 H 8.353301 5.191075 2.597684 4.752874 5.390980 42 H 5.823635 3.155211 5.824971 4.845575 2.127998 43 H 2.452359 6.816058 11.106182 6.150558 6.684054 44 H 8.043689 6.192479 6.756529 4.633352 3.130160 45 H 4.439004 8.714943 12.667343 7.041122 8.082585 46 H 4.898490 7.388299 10.112010 3.882943 5.893171 47 H 6.779919 10.859147 14.518443 8.493558 9.732795 48 H 7.108312 9.846446 12.367450 6.149168 8.028151 6 7 8 9 10 6 N 0.000000 7 N 5.130609 0.000000 8 N 6.980647 2.254748 0.000000 9 N 7.612670 10.699655 12.769924 0.000000 10 C 3.203699 2.980867 4.424130 10.335175 0.000000 11 C 2.491527 4.471245 5.864768 10.046491 1.558355 12 C 3.552049 2.430273 3.603374 10.355102 1.549003 13 C 4.652372 3.361868 4.203461 11.780947 1.536038 14 C 3.034615 5.407080 6.926129 10.128294 2.553861 15 C 1.297494 4.929506 6.487948 8.869691 2.547054 16 C 5.509597 4.206075 4.390748 12.886542 2.574251 17 C 5.475982 3.643512 4.509005 12.168150 2.548476 18 C 1.379310 6.027473 7.803344 6.864806 4.411487 19 C 6.842472 5.100144 4.861017 14.184856 3.864185 20 C 6.815486 4.634043 4.966975 13.524322 3.842718 21 C 6.049916 2.199939 1.323682 12.302885 3.533979 22 C 2.314203 6.502482 7.985701 7.765994 4.791803 23 C 7.380762 5.253305 5.111312 14.450156 4.328392 24 C 2.458302 6.739497 8.670738 5.389313 5.516479 25 C 6.441060 1.321873 1.355381 11.804511 4.085042 26 C 3.736073 7.975142 9.822378 4.831795 6.819246 27 C 2.841590 6.462990 8.567621 4.832245 5.547718 28 C 4.873930 8.822154 10.749085 3.509358 7.912668 29 C 4.224174 7.477026 9.611353 3.509702 6.841980 30 C 5.069769 8.600978 10.653735 2.595168 7.923345 31 C 6.470884 9.732122 11.800519 1.160012 9.244874 32 H 3.327989 4.960923 5.978879 10.940286 2.140712 33 H 2.964864 2.720526 4.198847 9.370273 2.164795 34 H 3.992197 3.305066 3.917076 10.999665 2.197761 35 H 2.808723 5.334815 7.110641 9.347850 2.830128 36 H 4.068728 5.512470 6.830436 11.092193 2.771375 37 H 3.274937 6.411612 7.883678 10.194424 3.500355 38 H 3.769808 1.992219 4.082008 9.654124 1.934946 39 H 5.247361 3.538586 4.824862 11.464485 2.713655 40 H 7.577933 5.923274 5.389247 15.027889 4.725701 41 H 7.554953 5.217145 5.567862 13.930191 4.711450 42 H 6.376058 3.227751 2.152911 12.899015 3.925119 43 H 3.356780 7.350620 8.733156 7.730561 5.807940 44 H 7.162077 2.101104 2.150446 12.003031 4.923935 45 H 4.091011 8.431513 10.132241 5.633758 7.126289 46 H 2.472871 5.647900 7.818927 5.649816 4.745265 47 H 5.836528 9.803146 11.670661 3.492224 8.900455 48 H 4.856597 7.561687 9.750183 3.492464 7.155078 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836900 4.492092 17 C 3.567529 3.638138 1.394850 3.628837 4.912951 18 C 3.672840 4.412564 5.890418 4.293329 2.217687 19 C 4.447603 4.387823 2.448954 4.860079 5.831907 20 C 4.745065 4.797676 2.438531 4.689777 6.168929 21 C 4.829900 2.528359 3.456527 6.032872 5.414470 22 C 3.915445 4.551717 6.182256 4.770525 2.436298 23 C 5.075604 5.073070 2.792453 5.193312 6.529552 24 C 4.941178 5.524720 7.021460 5.352914 3.586028 25 C 5.612398 3.475240 4.082857 6.531309 6.171835 26 C 6.160098 6.704156 8.326894 6.588551 4.722484 27 C 5.226345 5.711779 7.009534 5.442717 4.126750 28 C 7.354070 7.818007 9.424769 7.674228 5.972524 29 C 6.587745 6.982278 8.278089 6.710617 5.511433 30 C 7.538602 7.939865 9.404345 7.728052 6.302940 31 C 8.919310 9.263566 10.706113 9.042056 7.720027 32 H 1.093349 2.820124 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624784 34 H 2.746593 1.088989 2.863065 4.224717 3.073243 35 H 2.167667 4.191979 3.541147 1.090550 2.755887 36 H 2.171105 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092471 2.726261 38 H 3.224550 2.424404 2.713396 3.781109 3.754937 39 H 3.755494 3.879913 2.130492 3.635170 4.939400 40 H 5.160320 5.068084 3.424301 5.640294 6.474509 41 H 5.626251 5.705573 3.422498 5.392881 7.024644 42 H 4.988230 2.864108 3.753027 6.272153 5.569774 43 H 4.950271 5.422290 7.181831 5.813750 3.495925 44 H 6.467466 4.458351 4.880816 7.254574 7.021088 45 H 6.338472 6.921610 8.607569 6.861588 4.845855 46 H 4.583638 5.064711 6.148599 4.728579 3.726978 47 H 8.289277 8.743628 10.415968 8.629976 6.865998 48 H 7.055001 7.381873 8.513961 7.065305 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796949 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390730 8.135833 2.424668 0.000000 21 C 3.513243 4.145811 6.840022 4.232432 4.778903 22 C 6.655878 7.280912 1.367531 8.011357 8.551165 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900955 7.770104 1.475710 9.254443 9.142933 25 C 4.685401 4.171406 7.312126 5.296751 4.834342 26 C 9.124467 9.134625 2.509989 10.489721 10.501863 27 C 8.074398 7.529739 2.484105 9.380805 8.907820 28 C 10.313884 10.123490 3.780463 11.671813 11.503575 29 C 9.393263 8.695336 3.763726 10.681439 10.061750 30 C 10.435619 9.928701 4.269673 11.760281 11.305890 31 C 11.783395 11.148102 5.704806 13.093032 12.514818 32 H 2.751403 3.851862 4.310039 3.981759 4.822126 33 H 4.138311 4.472211 3.620792 5.461272 5.724145 34 H 2.923599 4.159665 4.700315 4.202383 5.157161 35 H 4.563393 3.834233 4.110424 5.585226 4.990112 36 H 3.374219 3.007346 5.356604 4.161300 3.855841 37 H 4.556248 4.632462 4.321519 5.524838 5.586085 38 H 3.997422 2.871702 4.913510 5.045310 4.186120 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414578 4.632653 7.091779 4.060841 5.146088 43 H 7.573212 8.317971 2.212404 8.918439 9.575402 44 H 5.569862 4.710413 8.037825 6.064811 5.264550 45 H 9.262242 9.535614 2.740300 10.628129 10.875714 46 H 7.297614 6.559056 2.673466 8.561843 7.928768 47 H 11.253146 11.158438 4.654718 12.618736 12.536242 48 H 9.718681 8.766114 4.630886 10.952998 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793292 8.844617 0.000000 24 C 7.844280 2.537823 9.783696 0.000000 25 C 2.091393 7.716387 5.337622 8.016551 0.000000 26 C 8.970017 3.031381 11.090906 1.400558 9.219894 27 C 7.913427 3.763510 9.722088 1.400302 7.723921 28 C 10.000715 4.411473 12.189547 2.421720 10.039189 29 C 9.061428 4.946472 10.952491 2.422072 8.679452 30 C 10.042818 5.207784 12.128155 2.794146 9.795063 31 C 11.274946 6.618958 13.399874 4.229301 10.875822 32 H 4.832800 4.220994 4.847029 5.694017 5.970498 33 H 3.238773 3.841956 6.110399 4.619000 3.884618 34 H 2.644441 4.520554 5.145932 5.959104 4.136297 35 H 6.343660 4.880917 5.734601 4.919103 6.513714 36 H 6.019748 5.791722 4.337020 6.413604 6.495825 37 H 6.910567 4.656833 5.955436 5.393368 7.551930 38 H 3.704340 5.656434 5.086935 5.589523 3.183998 39 H 4.594722 7.261953 3.369083 7.390198 4.181238 40 H 4.723399 8.516569 2.161419 9.974068 6.027773 41 H 5.582935 9.420943 2.144300 9.812212 5.307585 42 H 1.080323 6.936725 4.875473 8.215107 3.150750 43 H 7.627744 1.079889 9.814903 2.942621 8.521010 44 H 3.135670 8.553275 5.901000 8.606382 1.080418 45 H 9.185504 2.744351 11.344476 2.162237 9.660147 46 H 7.223611 4.025707 8.807939 2.146646 6.914903 47 H 10.900813 5.074525 13.184995 3.404342 11.001723 48 H 9.328870 5.884770 11.093801 3.405026 8.709007 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149696 8.073704 7.528165 8.391181 33 H 5.758964 4.830424 6.833894 6.069165 6.967557 34 H 7.025214 6.364602 8.232649 7.674797 8.519457 35 H 6.212841 4.763118 7.164320 5.943708 7.049511 36 H 7.669937 6.423747 8.739154 7.662486 8.737040 37 H 6.492256 5.654915 7.606776 6.901529 7.786404 38 H 6.949011 5.179076 7.790950 6.255629 7.490787 39 H 8.783244 6.971793 9.664348 8.044717 9.337188 40 H 11.151320 10.208006 12.382148 11.535903 12.559324 41 H 11.193961 9.449624 12.122897 10.524918 11.819777 42 H 9.272503 8.450217 10.385352 9.655799 10.560120 43 H 2.929259 4.299323 4.257653 5.299985 5.282684 44 H 9.813506 8.163193 10.525533 8.999648 10.154536 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282026 3.310859 0.000000 34 H 9.883812 2.593222 1.778188 0.000000 35 H 8.298851 3.058448 4.284846 4.731614 0.000000 36 H 10.024772 2.492395 4.744207 4.530222 1.775857 37 H 9.105283 2.474203 4.898337 4.856636 1.774408 38 H 8.657905 4.034870 2.573320 3.479222 3.482198 39 H 10.487609 4.308073 4.508498 4.616913 3.521167 40 H 13.918793 4.511526 6.141416 4.677855 6.460471 41 H 12.965135 5.798276 6.571214 6.156884 5.546334 42 H 11.840465 4.756661 3.631753 2.540475 6.742618 43 H 6.622559 5.156266 4.672202 5.294766 5.939023 44 H 11.140150 6.907516 4.774929 5.187968 7.120483 45 H 4.583585 6.827925 6.013201 7.077869 6.644983 46 H 4.597192 5.590510 4.285614 5.829697 3.961816 47 H 2.675920 8.947393 7.748279 9.090549 8.164310 48 H 2.675822 8.060444 6.520064 8.177884 6.189101 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154554 4.693012 2.392689 0.000000 40 H 4.968650 6.177929 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245762 7.043004 4.521811 5.253136 4.320225 43 H 6.830255 5.623407 6.644915 8.319746 9.356402 44 H 7.183598 8.308032 3.707795 4.555671 6.826788 45 H 7.949639 6.654787 7.500719 9.294892 11.201951 46 H 5.632615 5.100843 4.220632 5.945027 9.441358 47 H 9.706940 8.492592 8.837149 10.725145 13.291800 48 H 7.933089 7.349376 6.311193 8.010023 11.864751 41 42 43 44 45 41 H 0.000000 42 H 6.040884 0.000000 43 H 10.464141 7.607833 0.000000 44 H 5.538051 4.166698 9.360884 0.000000 45 H 11.637432 9.366113 2.295028 10.335501 0.000000 46 H 8.426574 7.829662 4.766113 7.324055 4.295010 47 H 13.175875 11.238841 4.714303 11.498348 2.454711 48 H 10.460510 10.016783 6.315916 8.906005 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833832 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558306218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137161486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000625 -0.000003604 -0.000002356 2 9 0.000000389 -0.000002294 -0.000000456 3 9 -0.000000313 0.000002052 0.000000529 4 8 -0.000000173 0.000001665 0.000000638 5 7 0.000000394 -0.000000945 0.000003318 6 7 0.000000095 -0.000000339 -0.000001779 7 7 0.000000135 0.000000702 0.000004295 8 7 0.000000152 -0.000000729 0.000005863 9 7 -0.000000252 0.000002006 -0.000000668 10 6 -0.000000065 0.000000231 0.000000162 11 6 0.000000039 -0.000000436 -0.000001774 12 6 0.000000204 -0.000001307 0.000001611 13 6 -0.000000127 0.000000688 0.000000133 14 6 -0.000000274 0.000001174 -0.000003154 15 6 0.000000109 -0.000001230 -0.000001793 16 6 -0.000000072 -0.000000620 0.000000052 17 6 -0.000000380 0.000002406 0.000000672 18 6 0.000000133 -0.000001648 -0.000001921 19 6 0.000000207 -0.000000158 0.000000182 20 6 -0.000000551 0.000002932 0.000000730 21 6 0.000000325 -0.000001697 0.000004265 22 6 0.000000521 -0.000003261 -0.000002107 23 6 -0.000000342 0.000001635 0.000000277 24 6 0.000000109 -0.000000793 -0.000001573 25 6 -0.000000061 0.000000480 0.000005635 26 6 0.000000349 -0.000001842 -0.000002003 27 6 -0.000000187 0.000000920 -0.000000935 28 6 0.000000215 -0.000001106 -0.000001794 29 6 -0.000000253 0.000001655 -0.000000605 30 6 -0.000000070 0.000000672 -0.000001178 31 6 -0.000000519 0.000001253 -0.000000673 32 1 0.000000223 -0.000001382 -0.000002238 33 1 0.000000289 -0.000001530 0.000001638 34 1 0.000000521 -0.000002606 0.000001090 35 1 -0.000000447 0.000002210 -0.000002777 36 1 -0.000000362 0.000001799 -0.000003079 37 1 -0.000000245 0.000000724 -0.000004493 38 1 -0.000000309 0.000001819 0.000001959 39 1 -0.000000605 0.000003448 0.000000834 40 1 0.000000173 -0.000001190 -0.000000188 41 1 -0.000000754 0.000004307 0.000000966 42 1 0.000000627 -0.000002887 0.000003819 43 1 0.000000721 -0.000004465 -0.000002370 44 1 -0.000000124 0.000001669 0.000006692 45 1 0.000000498 -0.000003098 -0.000002726 46 1 -0.000000300 0.000001652 -0.000000479 47 1 0.000000269 -0.000001862 -0.000002214 48 1 -0.000000535 0.000002930 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000038 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 92 147 DE= -2.68D-11 DEPred=-1.05D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00316 0.00457 0.00591 0.00729 Eigenvalues --- 0.00808 0.00941 0.01322 0.01537 0.01650 Eigenvalues --- 0.01746 0.01875 0.01965 0.02099 0.02106 Eigenvalues --- 0.02150 0.02166 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02227 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02317 0.02376 0.02503 Eigenvalues --- 0.02523 0.02703 0.03248 0.03734 0.03971 Eigenvalues --- 0.05047 0.05315 0.05400 0.05551 0.05613 Eigenvalues --- 0.05697 0.06089 0.06446 0.06573 0.07264 Eigenvalues --- 0.07852 0.08179 0.08612 0.09345 0.12296 Eigenvalues --- 0.14657 0.15429 0.15653 0.15928 0.15973 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16025 Eigenvalues --- 0.16052 0.16127 0.16180 0.16548 0.17177 Eigenvalues --- 0.18045 0.19892 0.21829 0.21991 0.22269 Eigenvalues --- 0.22833 0.23096 0.23354 0.24091 0.24276 Eigenvalues --- 0.24504 0.24831 0.24916 0.25032 0.25468 Eigenvalues --- 0.25592 0.25846 0.26213 0.26967 0.28008 Eigenvalues --- 0.29027 0.29221 0.29964 0.31237 0.32343 Eigenvalues --- 0.32664 0.32996 0.33987 0.34511 0.34539 Eigenvalues --- 0.34602 0.34673 0.34796 0.35101 0.35170 Eigenvalues --- 0.35490 0.35497 0.35521 0.35635 0.35687 Eigenvalues --- 0.35804 0.35819 0.36018 0.36080 0.36306 Eigenvalues --- 0.36571 0.40945 0.41715 0.42273 0.42712 Eigenvalues --- 0.43110 0.43568 0.44679 0.45981 0.46498 Eigenvalues --- 0.46870 0.46934 0.47607 0.47774 0.48040 Eigenvalues --- 0.48339 0.49038 0.49875 0.50473 0.52342 Eigenvalues --- 0.52841 0.53512 0.55416 0.56511 0.61924 Eigenvalues --- 0.64558 0.65899 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.19380504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83246768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 0.00000 0.00000 -2.84358 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03750 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 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0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.746605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700293 2.596325 2 9 0 -3.549659 -1.001987 1.765920 3 9 0 -6.991693 -0.957346 -1.399720 4 8 0 -0.814811 0.237175 -1.265042 5 7 0 -2.120102 2.019275 0.700918 6 7 0 1.556021 -1.052322 0.249754 7 7 0 -1.849521 2.725931 -0.421286 8 7 0 -3.659712 3.572202 0.623187 9 7 0 8.633979 0.988787 -1.670954 10 6 0 -1.514323 -0.222081 -0.134164 11 6 0 -0.878581 -1.580393 0.289266 12 6 0 -1.368054 0.817730 1.004612 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819061 -2.561680 -0.885890 15 6 0 0.489749 -1.407749 0.898003 16 6 0 -3.943012 -0.807265 0.486961 17 6 0 -3.470919 -0.246534 -1.766913 18 6 0 2.659371 -0.983863 1.074636 19 6 0 -5.286036 -0.989772 0.207526 20 6 0 -4.810013 -0.418965 -2.100416 21 6 0 -3.204850 2.529823 1.300445 22 6 0 2.418028 -1.299669 2.383132 23 6 0 -5.695235 -0.787688 -1.101137 24 6 0 3.954493 -0.573915 0.498163 25 6 0 -2.799903 3.644692 -0.422055 26 6 0 5.152633 -0.726712 1.207159 27 6 0 3.991147 -0.017101 -0.786150 28 6 0 6.358190 -0.324414 0.655390 29 6 0 5.191278 0.386699 -1.349542 30 6 0 6.380409 0.235379 -0.627549 31 6 0 7.626697 0.651752 -1.204674 32 1 0 -1.529845 -1.997156 1.062297 33 1 0 -0.314029 1.082033 1.108784 34 1 0 -1.736526 0.429517 1.952987 35 1 0 -0.160767 -2.178932 -1.666565 36 1 0 -1.815337 -2.714741 -1.307430 37 1 0 -0.436304 -3.526755 -0.545861 38 1 0 -1.013350 1.183842 -1.365596 39 1 0 -2.758268 0.035199 -2.532149 40 1 0 -5.982869 -1.277158 0.984389 41 1 0 -5.163855 -0.271733 -3.113461 42 1 0 -3.614371 2.120761 2.212618 43 1 0 3.102979 -1.306443 3.217972 44 1 0 -2.867329 4.390603 -1.200755 45 1 0 5.153024 -1.174133 2.194787 46 1 0 3.064966 0.097329 -1.336575 47 1 0 7.281092 -0.447527 1.210423 48 1 0 5.211026 0.819468 -2.343282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599506 4.266339 6.292765 0.000000 5 N 5.073828 3.507975 6.083203 2.957138 0.000000 6 N 2.560102 5.326280 8.705930 3.094877 4.811668 7 N 5.960374 4.644536 6.400453 2.824262 1.353484 8 N 7.159507 4.716053 5.975873 4.772974 2.188156 9 N 9.347888 12.814691 15.748735 9.487324 11.060648 10 C 3.850949 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663075 2.941150 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113503 6.398383 2.824423 5.019544 15 C 1.744963 4.151475 7.839285 3.014369 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370179 17 C 6.251621 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247419 9.963241 4.362908 5.657019 19 C 6.542921 2.333184 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943241 3.579000 5.813039 4.189301 1.340436 22 C 1.715500 6.006900 10.147414 5.111000 5.868548 23 C 7.498078 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622516 11.116114 5.149080 6.608060 25 C 7.097770 5.190472 6.301245 4.032665 2.089301 26 C 4.705410 8.724556 12.423111 6.530793 7.790341 27 C 4.969009 8.021646 11.040077 4.836448 6.611018 28 C 6.079410 9.992890 13.521962 7.446837 8.796385 29 C 6.287238 9.382885 12.256989 6.008545 7.766979 30 C 6.759309 10.289121 13.447378 7.223406 8.786683 31 C 8.190312 11.682046 14.707976 8.451898 10.025043 32 H 2.775150 2.359045 6.080668 3.304544 4.075625 33 H 3.333990 3.904390 7.419087 2.568972 2.075253 34 H 3.346762 2.317681 6.385986 3.352949 2.059646 35 H 4.388150 4.965052 6.944425 2.535068 5.202780 36 H 4.787436 3.922611 5.467323 3.117155 5.151432 37 H 3.827423 4.627284 7.092536 3.850670 5.928582 38 H 5.212749 4.584441 6.350310 0.972474 2.488640 39 H 6.458872 4.491710 4.493266 2.328814 3.846627 40 H 6.949303 2.570413 2.608444 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752875 5.390978 42 H 5.823632 3.155200 5.824949 4.845570 2.127998 43 H 2.452358 6.816065 11.106186 6.150549 6.684051 44 H 8.043679 6.192477 6.756518 4.633349 3.130160 45 H 4.439003 8.714944 12.667345 7.041113 8.082565 46 H 4.898493 7.388318 10.112009 3.882956 5.893233 47 H 6.779919 10.859151 14.518442 8.493550 9.732788 48 H 7.108314 9.846463 12.367447 6.149178 8.028209 6 7 8 9 10 6 N 0.000000 7 N 5.130616 0.000000 8 N 6.980656 2.254749 0.000000 9 N 7.612669 10.699678 12.769964 0.000000 10 C 3.203702 2.980868 4.424123 10.335180 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552059 2.430273 3.603373 10.355123 1.549004 13 C 4.652373 3.361871 4.203448 11.780949 1.536038 14 C 3.034611 5.407083 6.926119 10.128282 2.553861 15 C 1.297494 4.929505 6.487948 8.869690 2.547054 16 C 5.509600 4.206078 4.390734 12.886548 2.574251 17 C 5.475981 3.643514 4.508987 12.168146 2.548477 18 C 1.379310 6.027475 7.803355 6.864806 4.411488 19 C 6.842474 5.100147 4.860999 14.184859 3.864185 20 C 6.815485 4.634044 4.966953 13.524317 3.842719 21 C 6.049927 2.199939 1.323682 12.302922 3.533972 22 C 2.314203 6.502476 7.985704 7.765996 4.791801 23 C 7.380763 5.253307 5.111290 14.450154 4.328392 24 C 2.458302 6.739507 8.670758 5.389313 5.516482 25 C 6.441068 1.321873 1.355381 11.804543 4.085038 26 C 3.736076 7.975133 9.822379 4.831795 6.819245 27 C 2.841587 6.463030 8.567670 4.832244 5.547729 28 C 4.873932 8.822151 10.749094 3.509358 7.912668 29 C 4.224172 7.477066 9.611406 3.509701 6.841991 30 C 5.069768 8.600997 10.653768 2.595168 7.923351 31 C 6.470883 9.732143 11.800556 1.160012 9.244880 32 H 3.327988 4.960924 5.978871 10.940285 2.140712 33 H 2.964877 2.720524 4.198850 9.370299 2.164795 34 H 3.992208 3.305066 3.917076 10.999687 2.197761 35 H 2.808717 5.334820 7.110635 9.347836 2.830129 36 H 4.068724 5.512471 6.830422 11.092181 2.771374 37 H 3.274932 6.411614 7.883669 10.194410 3.500355 38 H 3.769808 1.992221 4.082005 9.654131 1.934946 39 H 5.247359 3.538588 4.824846 11.464479 2.713655 40 H 7.577936 5.923277 5.389231 15.027894 4.725701 41 H 7.554950 5.217146 5.567838 13.930182 4.711450 42 H 6.376069 3.227751 2.152911 12.899054 3.925112 43 H 3.356780 7.350612 8.733160 7.730565 5.807937 44 H 7.162084 2.101104 2.150446 12.003063 4.923931 45 H 4.091017 8.431487 10.132223 5.633758 7.126284 46 H 2.472863 5.647964 7.818998 5.649815 4.745282 47 H 5.836531 9.803132 11.670659 3.492225 8.900453 48 H 4.856593 7.561746 9.750256 3.492463 7.155092 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492095 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447604 4.387823 2.448954 4.860074 5.831909 20 C 4.745067 4.797676 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456515 6.032864 5.414471 22 C 3.915445 4.551716 6.182256 4.770526 2.436298 23 C 5.075605 5.073070 2.792453 5.193309 6.529554 24 C 4.941178 5.524733 7.021462 5.352909 3.586028 25 C 5.612394 3.475239 4.082850 6.531304 6.171834 26 C 6.160101 6.704155 8.326894 6.588558 4.722486 27 C 5.226341 5.711812 7.009540 5.442695 4.126749 28 C 7.354072 7.818011 9.424769 7.674231 5.972526 29 C 6.587741 6.982311 8.278095 6.710595 5.511432 30 C 7.538601 7.939884 9.404347 7.728043 6.302940 31 C 8.919309 9.263586 10.706115 9.042046 7.720026 32 H 1.093349 2.820122 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781111 3.754934 39 H 3.755495 3.879913 2.130492 3.635172 4.939399 40 H 5.160321 5.068085 3.424301 5.640289 6.474512 41 H 5.626253 5.705572 3.422498 5.392881 7.024644 42 H 4.988223 2.864107 3.753013 6.272142 5.569776 43 H 4.950271 5.422288 7.181832 5.813751 3.495924 44 H 6.467463 4.458350 4.880810 7.254570 7.021086 45 H 6.338479 6.921596 8.607567 6.861607 4.845860 46 H 4.583631 5.064761 6.148608 4.728542 3.726975 47 H 8.289281 8.743624 10.415967 8.629985 6.866001 48 H 7.054995 7.381916 8.513969 7.065274 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145797 6.840034 4.232417 4.778886 22 C 6.655882 7.280911 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900960 7.770102 1.475710 9.254447 9.142932 25 C 4.685395 4.171396 7.312132 5.296743 4.834330 26 C 9.124470 9.134622 2.509990 10.489723 10.501861 27 C 8.074407 7.529738 2.484105 9.380810 8.907817 28 C 10.313888 10.123487 3.780463 11.671816 11.503572 29 C 9.393272 8.695334 3.763727 10.681444 10.061746 30 C 10.435625 9.928698 4.269674 11.760285 11.305886 31 C 11.783400 11.148098 5.704806 13.093035 12.514813 32 H 2.751405 3.851866 4.310040 3.981762 4.822130 33 H 4.138312 4.472211 3.620801 5.461272 5.724144 34 H 2.923601 4.159666 4.700325 4.202385 5.157162 35 H 4.563390 3.834232 4.110420 5.585222 4.990110 36 H 3.374212 3.007345 5.356602 4.161294 3.855840 37 H 4.556243 4.632462 4.321517 5.524832 5.586084 38 H 3.997423 2.871702 4.913507 5.045311 4.186120 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414562 4.632637 7.091793 4.060822 5.146069 43 H 7.573216 8.317969 2.212405 8.918444 9.575402 44 H 5.569857 4.710403 8.037829 6.064804 5.264538 45 H 9.262243 9.535612 2.740301 10.628131 10.875714 46 H 7.297626 6.559057 2.673466 8.561850 7.928765 47 H 11.253147 11.158434 4.654719 12.618738 12.536239 48 H 9.718691 8.766113 4.630886 10.953004 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793275 8.844620 0.000000 24 C 7.844300 2.537824 9.783697 0.000000 25 C 2.091393 7.716385 5.337611 8.016565 0.000000 26 C 8.970020 3.031379 11.090906 1.400558 9.219889 27 C 7.913474 3.763513 9.722089 1.400302 7.723966 28 C 10.000725 4.411473 12.189547 2.421720 10.039191 29 C 9.061478 4.946475 10.952491 2.422072 8.679501 30 C 10.042849 5.207786 12.128155 2.794146 9.795089 31 C 11.274980 6.618959 13.399872 4.229301 10.875852 32 H 4.832793 4.220995 4.847033 5.694017 5.970494 33 H 3.238776 3.841953 6.110399 4.619016 3.884618 34 H 2.644441 4.520557 5.145934 5.959118 4.136297 35 H 6.343655 4.880916 5.734597 4.919095 6.513712 36 H 6.019735 5.791723 4.337015 6.413598 6.495818 37 H 6.910559 4.656836 5.955433 5.393362 7.551926 38 H 3.704337 5.656425 5.086936 5.589523 3.183996 39 H 4.594710 7.261949 3.369083 7.390194 4.181228 40 H 4.723387 8.516576 2.161418 9.974073 6.027766 41 H 5.582919 9.420942 2.144300 9.812208 5.307572 42 H 1.080323 6.936733 4.875453 8.215129 3.150750 43 H 7.627749 1.079889 9.814906 2.942623 8.521007 44 H 3.135670 8.553271 5.900989 8.606394 1.080418 45 H 9.185488 2.744346 11.344478 2.162237 9.660124 46 H 7.223676 4.025711 8.807941 2.146646 6.914972 47 H 10.900812 5.074523 13.184995 3.404342 11.001714 48 H 9.328935 5.884774 11.093801 3.405026 8.709076 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528162 8.391180 33 H 5.758962 4.830467 6.833899 6.069207 6.967581 34 H 7.025215 6.364635 8.232654 7.674830 8.519477 35 H 6.212846 4.763091 7.164322 5.943682 7.049500 36 H 7.669943 6.423725 8.739157 7.662464 8.737030 37 H 6.492268 5.654885 7.606782 6.901501 7.786393 38 H 6.949002 5.179093 7.790944 6.255646 7.490792 39 H 8.783239 6.971789 9.664343 8.044712 9.337183 40 H 11.151324 10.208014 12.382152 11.535910 12.559330 41 H 11.193958 9.449617 12.122893 10.524910 11.819770 42 H 9.272509 8.450264 10.385366 9.655849 10.560154 43 H 2.929255 4.299329 4.257652 5.299991 5.282688 44 H 9.813499 8.163237 10.525533 8.999696 10.154561 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282050 3.310856 0.000000 34 H 9.883833 2.593219 1.778188 0.000000 35 H 8.298838 3.058448 4.284851 4.731615 0.000000 36 H 10.024761 2.492396 4.744207 4.530220 1.775857 37 H 9.105270 2.474202 4.898339 4.856635 1.774408 38 H 8.657911 4.034870 2.573319 3.479222 3.482202 39 H 10.487603 4.308077 4.508498 4.616913 3.521168 40 H 13.918799 4.511529 6.141417 4.677857 6.460466 41 H 12.965127 5.798281 6.571213 6.156885 5.546332 42 H 11.840501 4.756651 3.631757 2.540476 6.742611 43 H 6.622563 5.156266 4.672198 5.294767 5.939022 44 H 11.140179 6.907512 4.774929 5.187968 7.120481 45 H 4.583584 6.827931 6.013182 7.077857 6.645001 46 H 4.597191 5.590505 4.285678 5.829743 3.961769 47 H 2.675920 8.947397 7.748274 9.090547 8.164318 48 H 2.675821 8.060439 6.520118 8.177926 6.189064 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154557 4.693013 2.392689 0.000000 40 H 4.968642 6.177923 6.022879 4.948371 0.000000 41 H 4.521350 6.287883 4.732909 2.493789 4.298143 42 H 6.245746 7.042993 4.521808 5.253122 4.320206 43 H 6.830256 5.623411 6.644906 8.319742 9.356409 44 H 7.183591 8.308028 3.707793 4.555661 6.826782 45 H 7.949657 6.654816 7.500702 9.294888 11.201955 46 H 5.632579 5.100795 4.220665 5.945024 9.441367 47 H 9.706949 8.492608 8.837138 10.725139 13.291804 48 H 7.933058 7.349334 6.311220 8.010018 11.864760 41 42 43 44 45 41 H 0.000000 42 H 6.040864 0.000000 43 H 10.464139 7.607842 0.000000 44 H 5.538037 4.166697 9.360879 0.000000 45 H 11.637432 9.366102 2.295016 10.335475 0.000000 46 H 8.426567 7.829726 4.766122 7.324123 4.295011 47 H 13.175871 11.238844 4.714299 11.498336 2.454710 48 H 10.460500 10.016847 6.315924 8.906076 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558345646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137200631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2417 724. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000531 -0.000003532 -0.000002338 2 9 0.000000400 -0.000002300 -0.000000376 3 9 -0.000000338 0.000002054 0.000000499 4 8 -0.000000332 0.000001678 0.000000628 5 7 0.000000280 -0.000000898 0.000003279 6 7 0.000000149 -0.000000383 -0.000001586 7 7 -0.000000167 0.000000504 0.000004177 8 7 0.000000326 -0.000000716 0.000005725 9 7 -0.000000485 0.000001923 -0.000000538 10 6 0.000000007 0.000000176 0.000000161 11 6 0.000000021 -0.000000365 -0.000001800 12 6 0.000000280 -0.000001337 0.000001542 13 6 -0.000000080 0.000000682 0.000000308 14 6 -0.000000274 0.000001162 -0.000003124 15 6 0.000000130 -0.000001323 -0.000001885 16 6 0.000000131 -0.000000579 0.000000014 17 6 -0.000000449 0.000002450 0.000000571 18 6 0.000000344 -0.000001516 -0.000001814 19 6 -0.000000006 -0.000000146 0.000000015 20 6 -0.000000513 0.000002921 0.000000697 21 6 0.000000386 -0.000001662 0.000004300 22 6 0.000000573 -0.000003310 -0.000002360 23 6 -0.000000278 0.000001618 0.000000420 24 6 0.000000071 -0.000000832 -0.000001613 25 6 0.000000060 0.000000652 0.000005771 26 6 0.000000125 -0.000001818 -0.000002179 27 6 -0.000000181 0.000000871 -0.000000702 28 6 0.000000137 -0.000001240 -0.000001621 29 6 -0.000000588 0.000001675 -0.000000692 30 6 -0.000000306 0.000000558 -0.000000968 31 6 0.000000261 0.000001534 -0.000001084 32 1 0.000000190 -0.000001421 -0.000002185 33 1 0.000000319 -0.000001519 0.000001655 34 1 0.000000470 -0.000002619 0.000001136 35 1 -0.000000445 0.000002218 -0.000002777 36 1 -0.000000397 0.000001770 -0.000003104 37 1 -0.000000219 0.000000708 -0.000004519 38 1 -0.000000294 0.000001838 0.000001951 39 1 -0.000000568 0.000003449 0.000000808 40 1 0.000000211 -0.000001172 -0.000000166 41 1 -0.000000728 0.000004294 0.000000998 42 1 0.000000589 -0.000002915 0.000003872 43 1 0.000000731 -0.000004449 -0.000002373 44 1 -0.000000159 0.000001647 0.000006715 45 1 0.000000523 -0.000003183 -0.000002705 46 1 -0.000000276 0.000001729 -0.000000461 47 1 0.000000335 -0.000001915 -0.000002247 48 1 -0.000000495 0.000003042 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000078 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 92 148 DE= 1.86D-11 DEPred=-9.75D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00320 0.00479 0.00619 0.00729 Eigenvalues --- 0.00819 0.00940 0.01399 0.01538 0.01671 Eigenvalues --- 0.01756 0.01876 0.01966 0.02100 0.02108 Eigenvalues --- 0.02150 0.02166 0.02191 0.02200 0.02205 Eigenvalues --- 0.02212 0.02226 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02321 0.02390 0.02504 Eigenvalues --- 0.02525 0.02712 0.03247 0.03686 0.03972 Eigenvalues --- 0.05047 0.05325 0.05398 0.05557 0.05614 Eigenvalues --- 0.05700 0.06085 0.06451 0.06579 0.07273 Eigenvalues --- 0.07871 0.08176 0.08687 0.09349 0.12304 Eigenvalues --- 0.14671 0.15440 0.15791 0.15948 0.15974 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16023 Eigenvalues --- 0.16052 0.16131 0.16216 0.16640 0.17183 Eigenvalues --- 0.18058 0.19927 0.21733 0.21990 0.22302 Eigenvalues --- 0.22842 0.23082 0.23393 0.24096 0.24266 Eigenvalues --- 0.24577 0.24859 0.24952 0.25043 0.25465 Eigenvalues --- 0.25582 0.25874 0.26221 0.26977 0.28077 Eigenvalues --- 0.29035 0.29236 0.29963 0.31388 0.32371 Eigenvalues --- 0.32668 0.33176 0.34165 0.34515 0.34539 Eigenvalues --- 0.34646 0.34683 0.34806 0.35164 0.35259 Eigenvalues --- 0.35490 0.35497 0.35534 0.35636 0.35699 Eigenvalues --- 0.35803 0.36002 0.36032 0.36099 0.36305 Eigenvalues --- 0.36675 0.40902 0.41903 0.42311 0.42715 Eigenvalues --- 0.43111 0.43568 0.44811 0.45983 0.46520 Eigenvalues --- 0.46889 0.47299 0.47654 0.47812 0.48124 Eigenvalues --- 0.48719 0.49044 0.50379 0.50489 0.52350 Eigenvalues --- 0.53498 0.53706 0.55663 0.56730 0.62291 Eigenvalues --- 0.65015 0.66501 1.29548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.58716960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24836 0.75164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.122213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700304 2.596323 2 9 0 -3.549654 -1.001976 1.765926 3 9 0 -6.991699 -0.957346 -1.399704 4 8 0 -0.814814 0.237162 -1.265052 5 7 0 -2.120093 2.019276 0.700903 6 7 0 1.556019 -1.052325 0.249755 7 7 0 -1.849515 2.725924 -0.421306 8 7 0 -3.659693 3.572213 0.623175 9 7 0 8.633973 0.988812 -1.670940 10 6 0 -1.514322 -0.222087 -0.134169 11 6 0 -0.878583 -1.580398 0.289266 12 6 0 -1.368047 0.817730 1.004600 13 6 0 -2.998793 -0.433058 -0.467715 14 6 0 -0.819065 -2.561689 -0.885887 15 6 0 0.489748 -1.407754 0.898002 16 6 0 -3.943011 -0.807260 0.486967 17 6 0 -3.470923 -0.246544 -1.766912 18 6 0 2.659368 -0.983867 1.074636 19 6 0 -5.286037 -0.989766 0.207538 20 6 0 -4.810019 -0.418974 -2.100410 21 6 0 -3.204833 2.529834 1.300435 22 6 0 2.418027 -1.299679 2.383131 23 6 0 -5.695239 -0.787689 -1.101125 24 6 0 3.954490 -0.573914 0.498166 25 6 0 -2.799891 3.644691 -0.422074 26 6 0 5.152634 -0.726740 1.207150 27 6 0 3.991139 -0.017066 -0.786133 28 6 0 6.358189 -0.324436 0.655383 29 6 0 5.191270 0.386741 -1.349522 30 6 0 6.380404 0.235392 -0.627540 31 6 0 7.626691 0.651772 -1.204662 32 1 0 -1.529848 -1.997157 1.062298 33 1 0 -0.314022 1.082030 1.108769 34 1 0 -1.736518 0.429522 1.952979 35 1 0 -0.160771 -2.178945 -1.666564 36 1 0 -1.815341 -2.714751 -1.307426 37 1 0 -0.436309 -3.526763 -0.545855 38 1 0 -1.013350 1.183829 -1.365610 39 1 0 -2.758274 0.035183 -2.532152 40 1 0 -5.982868 -1.277145 0.984404 41 1 0 -5.163864 -0.271748 -3.113454 42 1 0 -3.614351 2.120780 2.212613 43 1 0 3.102979 -1.306453 3.217970 44 1 0 -2.867317 4.390598 -1.200777 45 1 0 5.153027 -1.174189 2.194765 46 1 0 3.064956 0.097385 -1.336549 47 1 0 7.281095 -0.447571 1.210406 48 1 0 5.211015 0.819536 -2.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599513 4.266339 6.292765 0.000000 5 N 5.073836 3.507974 6.083204 2.957138 0.000000 6 N 2.560102 5.326276 8.705930 3.094877 4.811659 7 N 5.960383 4.644534 6.400453 2.824261 1.353484 8 N 7.159514 4.716057 5.975885 4.772976 2.188155 9 N 9.347888 12.814682 15.748737 9.487323 11.060626 10 C 3.850952 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106400 6.372676 2.392383 3.829940 12 C 3.663082 2.941148 6.368440 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920807 4.113507 6.398385 2.824421 5.019544 15 C 1.744963 4.151471 7.839283 3.014372 4.312152 16 C 5.234452 1.352176 3.588391 3.734436 3.370179 17 C 6.251622 3.613560 3.610532 2.746043 3.612311 18 C 2.534283 6.247413 9.963240 4.362912 5.657013 19 C 6.542917 2.333184 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134006 4.585643 21 C 5.943247 3.579003 5.813048 4.189303 1.340436 22 C 1.715500 6.006895 10.147412 5.111006 5.868550 23 C 7.498075 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622508 11.116113 5.149082 6.608048 25 C 7.097779 5.190473 6.301251 4.032666 2.089301 26 C 4.705410 8.724552 12.423110 6.530798 7.790343 27 C 4.969008 8.021634 11.040078 4.836443 6.610985 28 C 6.079410 9.992884 13.521962 7.446841 8.796382 29 C 6.287236 9.382873 12.256990 6.008540 7.766945 30 C 6.759308 10.289112 13.447379 7.223406 8.786663 31 C 8.190311 11.682036 14.707978 8.451897 10.025021 32 H 2.775149 2.359045 6.080664 3.304544 4.075626 33 H 3.334001 3.904389 7.419087 2.568973 2.075253 34 H 3.346767 2.317679 6.385985 3.352949 2.059646 35 H 4.388148 4.965055 6.944429 2.535066 5.202778 36 H 4.787432 3.922618 5.467327 3.117153 5.151433 37 H 3.827417 4.627289 7.092538 3.850669 5.928582 38 H 5.212757 4.584441 6.350311 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328814 3.846628 40 H 6.949297 2.570413 2.608444 5.836263 5.086039 41 H 8.353302 5.191075 2.597684 4.752875 5.390979 42 H 5.823636 3.155205 5.824960 4.845573 2.127998 43 H 2.452358 6.816059 11.106183 6.150556 6.684054 44 H 8.043689 6.192477 6.756523 4.633350 3.130160 45 H 4.439003 8.714942 12.667343 7.041120 8.082581 46 H 4.898491 7.388302 10.112010 3.882945 5.893183 47 H 6.779919 10.859148 14.518443 8.493556 9.732793 48 H 7.108312 9.846449 12.367449 6.149169 8.028162 6 7 8 9 10 6 N 0.000000 7 N 5.130609 0.000000 8 N 6.980648 2.254748 0.000000 9 N 7.612670 10.699658 12.769932 0.000000 10 C 3.203699 2.980867 4.424127 10.335175 0.000000 11 C 2.491527 4.471245 5.864765 10.046490 1.558355 12 C 3.552050 2.430273 3.603374 10.355105 1.549003 13 C 4.652372 3.361869 4.203454 11.780947 1.536038 14 C 3.034615 5.407081 6.926124 10.128292 2.553861 15 C 1.297494 4.929505 6.487948 8.869690 2.547054 16 C 5.509597 4.206076 4.390741 12.886543 2.574251 17 C 5.475982 3.643513 4.508997 12.168149 2.548477 18 C 1.379310 6.027473 7.803347 6.864806 4.411487 19 C 6.842472 5.100145 4.861008 14.184856 3.864185 20 C 6.815486 4.634044 4.966965 13.524321 3.842718 21 C 6.049918 2.199939 1.323682 12.302892 3.533976 22 C 2.314203 6.502481 7.985703 7.765995 4.791803 23 C 7.380762 5.253306 5.111301 14.450155 4.328392 24 C 2.458302 6.739499 8.670743 5.389313 5.516479 25 C 6.441061 1.321873 1.355381 11.804517 4.085040 26 C 3.736074 7.975139 9.822379 4.831795 6.819246 27 C 2.841589 6.462997 8.567631 4.832245 5.547720 28 C 4.873930 8.822152 10.749087 3.509358 7.912668 29 C 4.224174 7.477033 9.611364 3.509702 6.841982 30 C 5.069769 8.600980 10.653742 2.595168 7.923346 31 C 6.470884 9.732124 11.800527 1.160012 9.244875 32 H 3.327989 4.960923 5.978875 10.940286 2.140712 33 H 2.964866 2.720525 4.198848 9.370277 2.164795 34 H 3.992198 3.305066 3.917076 10.999668 2.197761 35 H 2.808722 5.334816 7.110638 9.347847 2.830129 36 H 4.068727 5.512470 6.830429 11.092191 2.771375 37 H 3.274937 6.411612 7.883673 10.194423 3.500355 38 H 3.769807 1.992220 4.082006 9.654124 1.934946 39 H 5.247361 3.538587 4.824855 11.464484 2.713655 40 H 7.577933 5.923275 5.389239 15.027889 4.725701 41 H 7.554952 5.217146 5.567851 13.930189 4.711450 42 H 6.376059 3.227751 2.152911 12.899023 3.925115 43 H 3.356780 7.350619 8.733160 7.730562 5.807939 44 H 7.162078 2.101104 2.150446 12.003037 4.923933 45 H 4.091012 8.431507 10.132239 5.633758 7.126288 46 H 2.472869 5.647912 7.818942 5.649816 4.745268 47 H 5.836529 9.803142 11.670661 3.492225 8.900454 48 H 4.856596 7.561697 9.750198 3.492463 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836899 4.492093 17 C 3.567529 3.638138 1.394850 3.628837 4.912952 18 C 3.672840 4.412566 5.890418 4.293328 2.217687 19 C 4.447603 4.387823 2.448954 4.860078 5.831907 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829897 2.528359 3.456521 6.032869 5.414469 22 C 3.915445 4.551717 6.182256 4.770525 2.436298 23 C 5.075604 5.073070 2.792453 5.193311 6.529552 24 C 4.941178 5.524722 7.021460 5.352913 3.586028 25 C 5.612396 3.475239 4.082853 6.531306 6.171834 26 C 6.160098 6.704155 8.326894 6.588552 4.722484 27 C 5.226344 5.711785 7.009535 5.442712 4.126750 28 C 7.354070 7.818007 9.424768 7.674229 5.972525 29 C 6.587744 6.982284 8.278090 6.710612 5.511433 30 C 7.538602 7.939868 9.404345 7.728050 6.302940 31 C 8.919310 9.263569 10.706113 9.042054 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746593 1.088989 2.863065 4.224717 3.073243 35 H 2.167667 4.191980 3.541147 1.090550 2.755886 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781109 3.754936 39 H 3.755494 3.879913 2.130492 3.635171 4.939400 40 H 5.160320 5.068084 3.424301 5.640293 6.474510 41 H 5.626251 5.705573 3.422498 5.392881 7.024644 42 H 4.988227 2.864108 3.753020 6.272148 5.569774 43 H 4.950271 5.422291 7.181832 5.813750 3.495925 44 H 6.467464 4.458351 4.880813 7.254571 7.021087 45 H 6.338474 6.921607 8.607569 6.861593 4.845856 46 H 4.583637 5.064720 6.148600 4.728572 3.726977 47 H 8.289278 8.743626 10.415968 8.629978 6.865999 48 H 7.055000 7.381881 8.513963 7.065299 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796949 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513237 4.145804 6.840025 4.232424 4.778895 22 C 6.655879 7.280912 1.367531 8.011357 8.551165 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900956 7.770104 1.475710 9.254444 9.142933 25 C 4.685397 4.171401 7.312128 5.296747 4.834336 26 C 9.124467 9.134624 2.509989 10.489721 10.501863 27 C 8.074399 7.529738 2.484105 9.380805 8.907819 28 C 10.313885 10.123489 3.780463 11.671813 11.503574 29 C 9.393265 8.695335 3.763726 10.681440 10.061749 30 C 10.435620 9.928700 4.269673 11.760281 11.305889 31 C 11.783395 11.148101 5.704806 13.093032 12.514817 32 H 2.751403 3.851863 4.310039 3.981759 4.822126 33 H 4.138311 4.472211 3.620794 5.461272 5.724145 34 H 2.923599 4.159665 4.700317 4.202383 5.157161 35 H 4.563393 3.834234 4.110423 5.585226 4.990113 36 H 3.374218 3.007345 5.356604 4.161299 3.855841 37 H 4.556246 4.632462 4.321519 5.524836 5.586084 38 H 3.997423 2.871703 4.913509 5.045311 4.186121 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414570 4.632646 7.091783 4.060832 5.146080 43 H 7.573213 8.317971 2.212404 8.918440 9.575402 44 H 5.569859 4.710407 8.037826 6.064807 5.264544 45 H 9.262242 9.535614 2.740300 10.628129 10.875715 46 H 7.297616 6.559056 2.673466 8.561844 7.928767 47 H 11.253146 11.158437 4.654718 12.618736 12.536242 48 H 9.718682 8.766113 4.630886 10.952999 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793284 8.844618 0.000000 24 C 7.844285 2.537824 9.783696 0.000000 25 C 2.091393 7.716388 5.337616 8.016554 0.000000 26 C 8.970018 3.031380 11.090906 1.400558 9.219893 27 C 7.913437 3.763511 9.722088 1.400302 7.723930 28 C 10.000717 4.411473 12.189547 2.421720 10.039189 29 C 9.061438 4.946472 10.952491 2.422072 8.679462 30 C 10.042825 5.207785 12.128155 2.794146 9.795068 31 C 11.274952 6.618958 13.399873 4.229301 10.875828 32 H 4.832797 4.220994 4.847030 5.694017 5.970496 33 H 3.238775 3.841956 6.110399 4.619002 3.884618 34 H 2.644441 4.520555 5.145933 5.959106 4.136297 35 H 6.343658 4.880916 5.734601 4.919101 6.513712 36 H 6.019742 5.791722 4.337019 6.413602 6.495821 37 H 6.910563 4.656833 5.955435 5.393367 7.551927 38 H 3.704338 5.656432 5.086936 5.589522 3.183996 39 H 4.594717 7.261952 3.369083 7.390198 4.181233 40 H 4.723393 8.516571 2.161418 9.974068 6.027769 41 H 5.582928 9.420943 2.144300 9.812211 5.307579 42 H 1.080323 6.936728 4.875463 8.215112 3.150750 43 H 7.627747 1.079889 9.814904 2.942622 8.521011 44 H 3.135670 8.553275 5.900994 8.606384 1.080418 45 H 9.185501 2.744350 11.344477 2.162237 9.660143 46 H 7.223624 4.025708 8.807939 2.146646 6.914917 47 H 10.900813 5.074525 13.184995 3.404342 11.001721 48 H 9.328883 5.884771 11.093801 3.405026 8.709020 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758963 4.830432 6.833894 6.069173 6.967561 34 H 7.025213 6.364608 8.232649 7.674802 8.519460 35 H 6.212841 4.763112 7.164321 5.943703 7.049509 36 H 7.669938 6.423742 8.739155 7.662481 8.737038 37 H 6.492259 5.654910 7.606779 6.901524 7.786403 38 H 6.949009 5.179078 7.790948 6.255631 7.490786 39 H 8.783243 6.971792 9.664347 8.044716 9.337187 40 H 11.151321 10.208007 12.382148 11.535904 12.559324 41 H 11.193961 9.449623 12.122897 10.524916 11.819775 42 H 9.272505 8.450227 10.385356 9.655809 10.560127 43 H 2.929258 4.299324 4.257653 5.299986 5.282685 44 H 9.813505 8.163201 10.525533 8.999657 10.154540 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282029 3.310859 0.000000 34 H 9.883815 2.593222 1.778188 0.000000 35 H 8.298849 3.058448 4.284847 4.731614 0.000000 36 H 10.024770 2.492396 4.744207 4.530221 1.775857 37 H 9.105282 2.474202 4.898338 4.856636 1.774408 38 H 8.657904 4.034870 2.573319 3.479222 3.482199 39 H 10.487608 4.308074 4.508498 4.616913 3.521168 40 H 13.918794 4.511526 6.141416 4.677856 6.460470 41 H 12.965134 5.798277 6.571214 6.156884 5.546335 42 H 11.840473 4.756656 3.631755 2.540476 6.742615 43 H 6.622560 5.156266 4.672203 5.294766 5.939022 44 H 11.140155 6.907514 4.774929 5.187968 7.120481 45 H 4.583585 6.827926 6.013197 7.077866 6.644986 46 H 4.597191 5.590509 4.285626 5.829705 3.961806 47 H 2.675920 8.947394 7.748277 9.090547 8.164311 48 H 2.675822 8.060443 6.520074 8.177891 6.189094 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154554 4.693012 2.392690 0.000000 40 H 4.968649 6.177927 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732909 2.493789 4.298143 42 H 6.245756 7.042999 4.521809 5.253130 4.320215 43 H 6.830255 5.623407 6.644913 8.319746 9.356403 44 H 7.183593 8.308029 3.707794 4.555666 6.826785 45 H 7.949643 6.654794 7.500715 9.294891 11.201952 46 H 5.632607 5.100834 4.220638 5.945027 9.441359 47 H 9.706942 8.492597 8.837145 10.725144 13.291801 48 H 7.933082 7.349368 6.311197 8.010022 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464141 7.607837 0.000000 44 H 5.538044 4.166698 9.360885 0.000000 45 H 11.637432 9.366112 2.295025 10.335496 0.000000 46 H 8.426573 7.829675 4.766115 7.324068 4.295010 47 H 13.175875 11.238842 4.714302 11.498346 2.454711 48 H 10.460508 10.016796 6.315918 8.906019 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559733383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138588482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000607 -0.000003529 -0.000002346 2 9 0.000000396 -0.000002303 -0.000000384 3 9 -0.000000330 0.000002052 0.000000512 4 8 -0.000000269 0.000001649 0.000000635 5 7 0.000000289 -0.000000889 0.000003437 6 7 -0.000000017 -0.000000386 -0.000001701 7 7 0.000000023 0.000000575 0.000004230 8 7 0.000000177 -0.000000800 0.000005822 9 7 -0.000000323 0.000001971 -0.000000624 10 6 -0.000000033 0.000000189 0.000000167 11 6 0.000000015 -0.000000412 -0.000001790 12 6 0.000000254 -0.000001322 0.000001588 13 6 -0.000000123 0.000000685 0.000000170 14 6 -0.000000269 0.000001177 -0.000003137 15 6 0.000000220 -0.000001273 -0.000001898 16 6 0.000000018 -0.000000596 -0.000000061 17 6 -0.000000363 0.000002427 0.000000703 18 6 0.000000121 -0.000001581 -0.000001881 19 6 0.000000141 -0.000000159 0.000000147 20 6 -0.000000511 0.000002934 0.000000703 21 6 0.000000385 -0.000001689 0.000004211 22 6 0.000000530 -0.000003339 -0.000002110 23 6 -0.000000338 0.000001623 0.000000344 24 6 0.000000159 -0.000000801 -0.000001578 25 6 -0.000000003 0.000000674 0.000005703 26 6 0.000000359 -0.000001803 -0.000002021 27 6 -0.000000175 0.000000919 -0.000000957 28 6 0.000000169 -0.000001082 -0.000001846 29 6 -0.000000230 0.000001626 -0.000000589 30 6 -0.000000129 0.000000633 -0.000001114 31 6 -0.000000380 0.000001317 -0.000000764 32 1 0.000000218 -0.000001398 -0.000002220 33 1 0.000000296 -0.000001531 0.000001647 34 1 0.000000507 -0.000002596 0.000001098 35 1 -0.000000454 0.000002207 -0.000002768 36 1 -0.000000372 0.000001784 -0.000003090 37 1 -0.000000235 0.000000716 -0.000004509 38 1 -0.000000308 0.000001823 0.000001940 39 1 -0.000000591 0.000003458 0.000000827 40 1 0.000000187 -0.000001187 -0.000000184 41 1 -0.000000750 0.000004305 0.000000972 42 1 0.000000626 -0.000002890 0.000003799 43 1 0.000000734 -0.000004460 -0.000002371 44 1 -0.000000138 0.000001662 0.000006695 45 1 0.000000489 -0.000003115 -0.000002700 46 1 -0.000000316 0.000001659 -0.000000472 47 1 0.000000270 -0.000001867 -0.000002216 48 1 -0.000000534 0.000002941 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000030 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 92 149 DE= -3.37D-11 DEPred=-4.12D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00323 0.00463 0.00599 0.00730 Eigenvalues --- 0.00812 0.00941 0.01346 0.01537 0.01657 Eigenvalues --- 0.01749 0.01876 0.01966 0.02099 0.02106 Eigenvalues --- 0.02150 0.02166 0.02189 0.02200 0.02204 Eigenvalues --- 0.02212 0.02227 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02319 0.02382 0.02503 Eigenvalues --- 0.02523 0.02706 0.03248 0.03718 0.03972 Eigenvalues --- 0.05048 0.05319 0.05401 0.05553 0.05614 Eigenvalues --- 0.05697 0.06089 0.06448 0.06575 0.07273 Eigenvalues --- 0.07860 0.08176 0.08630 0.09346 0.12299 Eigenvalues --- 0.14663 0.15434 0.15699 0.15934 0.15974 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16025 Eigenvalues --- 0.16052 0.16129 0.16189 0.16565 0.17181 Eigenvalues --- 0.18050 0.19902 0.21829 0.21991 0.22279 Eigenvalues --- 0.22836 0.23098 0.23366 0.24092 0.24279 Eigenvalues --- 0.24528 0.24844 0.24924 0.25035 0.25468 Eigenvalues --- 0.25590 0.25853 0.26216 0.26971 0.28029 Eigenvalues --- 0.29029 0.29228 0.29964 0.31305 0.32357 Eigenvalues --- 0.32666 0.33062 0.34031 0.34512 0.34539 Eigenvalues --- 0.34619 0.34675 0.34804 0.35146 0.35175 Eigenvalues --- 0.35490 0.35498 0.35528 0.35635 0.35693 Eigenvalues --- 0.35807 0.35863 0.36021 0.36081 0.36305 Eigenvalues --- 0.36586 0.40935 0.41796 0.42299 0.42712 Eigenvalues --- 0.43114 0.43570 0.44739 0.45981 0.46512 Eigenvalues --- 0.46887 0.47056 0.47618 0.47782 0.48065 Eigenvalues --- 0.48424 0.49040 0.50018 0.50479 0.52345 Eigenvalues --- 0.52984 0.53513 0.55450 0.56541 0.62022 Eigenvalues --- 0.64650 0.65955 1.29194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.55302994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99010730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.928293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700290 2.596326 2 9 0 -3.549660 -1.001988 1.765919 3 9 0 -6.991692 -0.957346 -1.399724 4 8 0 -0.814811 0.237177 -1.265040 5 7 0 -2.120103 2.019276 0.700921 6 7 0 1.556022 -1.052322 0.249755 7 7 0 -1.849522 2.725933 -0.421281 8 7 0 -3.659717 3.572200 0.623189 9 7 0 8.633980 0.988783 -1.670958 10 6 0 -1.514323 -0.222080 -0.134163 11 6 0 -0.878580 -1.580392 0.289267 12 6 0 -1.368055 0.817730 1.004614 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819060 -2.561679 -0.885889 15 6 0 0.489750 -1.407748 0.898004 16 6 0 -3.943013 -0.807265 0.486960 17 6 0 -3.470917 -0.246532 -1.766913 18 6 0 2.659371 -0.983862 1.074636 19 6 0 -5.286036 -0.989773 0.207524 20 6 0 -4.810011 -0.418964 -2.100418 21 6 0 -3.204854 2.529820 1.300447 22 6 0 2.418029 -1.299668 2.383132 23 6 0 -5.695234 -0.787687 -1.101140 24 6 0 3.954494 -0.573915 0.498163 25 6 0 -2.799906 3.644693 -0.422051 26 6 0 5.152634 -0.726708 1.207160 27 6 0 3.991148 -0.017107 -0.786153 28 6 0 6.358190 -0.324411 0.655390 29 6 0 5.191279 0.386693 -1.349546 30 6 0 6.380410 0.235377 -0.627551 31 6 0 7.626697 0.651749 -1.204677 32 1 0 -1.529844 -1.997155 1.062297 33 1 0 -0.314031 1.082033 1.108787 34 1 0 -1.736528 0.429516 1.952989 35 1 0 -0.160767 -2.178931 -1.666564 36 1 0 -1.815336 -2.714740 -1.307429 37 1 0 -0.436304 -3.526754 -0.545860 38 1 0 -1.013350 1.183843 -1.365594 39 1 0 -2.758265 0.035202 -2.532148 40 1 0 -5.982870 -1.277159 0.984385 41 1 0 -5.163852 -0.271731 -3.113463 42 1 0 -3.614376 2.120757 2.212618 43 1 0 3.102980 -1.306442 3.217972 44 1 0 -2.867331 4.390604 -1.200750 45 1 0 5.153024 -1.174124 2.194790 46 1 0 3.064968 0.097320 -1.336579 47 1 0 7.281092 -0.447520 1.210424 48 1 0 5.211028 0.819457 -2.343287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599505 4.266339 6.292765 0.000000 5 N 5.073828 3.507975 6.083203 2.957139 0.000000 6 N 2.560102 5.326282 8.705929 3.094876 4.811669 7 N 5.960373 4.644536 6.400454 2.824264 1.353484 8 N 7.159507 4.716051 5.975870 4.772974 2.188156 9 N 9.347889 12.814694 15.748733 9.487324 11.060652 10 C 3.850948 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372677 2.392383 3.829940 12 C 3.663074 2.941150 6.368440 2.407167 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920812 4.113502 6.398382 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014368 4.312153 16 C 5.234456 1.352176 3.588390 3.734436 3.370179 17 C 6.251621 3.613560 3.610532 2.746043 3.612311 18 C 2.534284 6.247421 9.963241 4.362907 5.657020 19 C 6.542922 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134006 4.585642 21 C 5.943240 3.578998 5.813036 4.189301 1.340436 22 C 1.715500 6.006903 10.147415 5.110999 5.868549 23 C 7.498079 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622518 11.116113 5.149080 6.608062 25 C 7.097769 5.190471 6.301244 4.032666 2.089301 26 C 4.705410 8.724558 12.423111 6.530792 7.790341 27 C 4.969009 8.021649 11.040076 4.836448 6.611023 28 C 6.079410 9.992892 13.521962 7.446836 8.796386 29 C 6.287238 9.382888 12.256987 6.008545 7.766985 30 C 6.759309 10.289124 13.447377 7.223406 8.786686 31 C 8.190312 11.682048 14.707975 8.451897 10.025046 32 H 2.775150 2.359046 6.080669 3.304544 4.075624 33 H 3.333989 3.904391 7.419087 2.568972 2.075253 34 H 3.346762 2.317682 6.385987 3.352949 2.059646 35 H 4.388150 4.965051 6.944423 2.535069 5.202781 36 H 4.787436 3.922610 5.467322 3.117156 5.151432 37 H 3.827424 4.627283 7.092535 3.850670 5.928582 38 H 5.212748 4.584441 6.350309 0.972474 2.488641 39 H 6.458872 4.491709 4.493266 2.328814 3.846627 40 H 6.949305 2.570413 2.608443 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752874 5.390978 42 H 5.823632 3.155196 5.824946 4.845570 2.127998 43 H 2.452358 6.816068 11.106187 6.150548 6.684052 44 H 8.043678 6.192476 6.756517 4.633350 3.130160 45 H 4.439003 8.714946 12.667346 7.041111 8.082563 46 H 4.898493 7.388320 10.112008 3.882957 5.893241 47 H 6.779919 10.859153 14.518442 8.493549 9.732787 48 H 7.108314 9.846466 12.367445 6.149178 8.028216 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612669 10.699682 12.769970 0.000000 10 C 3.203702 2.980869 4.424123 10.335181 0.000000 11 C 2.491527 4.471246 5.864761 10.046489 1.558355 12 C 3.552060 2.430273 3.603373 10.355127 1.549004 13 C 4.652373 3.361871 4.203446 11.780949 1.536038 14 C 3.034611 5.407084 6.926118 10.128281 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509601 4.206079 4.390732 12.886549 2.574251 17 C 5.475980 3.643515 4.508985 12.168144 2.548477 18 C 1.379310 6.027476 7.803357 6.864806 4.411488 19 C 6.842474 5.100147 4.860996 14.184859 3.864185 20 C 6.815484 4.634045 4.966951 13.524314 3.842718 21 C 6.049928 2.199939 1.323682 12.302927 3.533972 22 C 2.314203 6.502476 7.985705 7.765996 4.791801 23 C 7.380763 5.253307 5.111287 14.450152 4.328392 24 C 2.458302 6.739509 8.670761 5.389313 5.516482 25 C 6.441069 1.321873 1.355381 11.804548 4.085038 26 C 3.736077 7.975132 9.822380 4.831795 6.819245 27 C 2.841586 6.463035 8.567677 4.832244 5.547730 28 C 4.873932 8.822152 10.749096 3.509358 7.912668 29 C 4.224171 7.477072 9.611414 3.509702 6.841992 30 C 5.069768 8.600999 10.653773 2.595168 7.923351 31 C 6.470883 9.732147 11.800562 1.160012 9.244881 32 H 3.327988 4.960924 5.978870 10.940285 2.140712 33 H 2.964878 2.720524 4.198851 9.370303 2.164795 34 H 3.992209 3.305066 3.917076 10.999691 2.197762 35 H 2.808716 5.334822 7.110635 9.347834 2.830130 36 H 4.068723 5.512472 6.830420 11.092179 2.771374 37 H 3.274932 6.411615 7.883667 10.194408 3.500355 38 H 3.769808 1.992223 4.082005 9.654132 1.934946 39 H 5.247358 3.538589 4.824845 11.464476 2.713655 40 H 7.577937 5.923277 5.389228 15.027895 4.725702 41 H 7.554949 5.217147 5.567836 13.930179 4.711450 42 H 6.376070 3.227751 2.152911 12.899060 3.925110 43 H 3.356780 7.350612 8.733162 7.730566 5.807937 44 H 7.162085 2.101104 2.150446 12.003068 4.923932 45 H 4.091018 8.431484 10.132222 5.633758 7.126284 46 H 2.472862 5.647972 7.819007 5.649815 4.745284 47 H 5.836532 9.803131 11.670660 3.492225 8.900453 48 H 4.856592 7.561754 9.750266 3.492463 7.155094 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836895 4.492095 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412573 5.890419 4.293326 2.217687 19 C 4.447604 4.387824 2.448954 4.860073 5.831910 20 C 4.745067 4.797676 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456513 6.032863 5.414471 22 C 3.915445 4.551716 6.182256 4.770526 2.436298 23 C 5.075605 5.073070 2.792453 5.193308 6.529554 24 C 4.941178 5.524735 7.021462 5.352908 3.586029 25 C 5.612395 3.475239 4.082850 6.531305 6.171834 26 C 6.160101 6.704155 8.326894 6.588559 4.722486 27 C 5.226341 5.711817 7.009540 5.442692 4.126748 28 C 7.354072 7.818012 9.424768 7.674232 5.972526 29 C 6.587741 6.982315 8.278095 6.710593 5.511431 30 C 7.538601 7.939887 9.404347 7.728042 6.302940 31 C 8.919309 9.263589 10.706115 9.042044 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863067 4.224716 3.073247 35 H 2.167668 4.191983 3.541144 1.090550 2.755885 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781111 3.754934 39 H 3.755495 3.879913 2.130492 3.635172 4.939398 40 H 5.160321 5.068085 3.424301 5.640288 6.474513 41 H 5.626253 5.705572 3.422498 5.392880 7.024643 42 H 4.988222 2.864107 3.753010 6.272140 5.569776 43 H 4.950271 5.422289 7.181832 5.813751 3.495924 44 H 6.467463 4.458350 4.880810 7.254571 7.021086 45 H 6.338480 6.921595 8.607567 6.861610 4.845860 46 H 4.583630 5.064767 6.148609 4.728538 3.726974 47 H 8.289281 8.743624 10.415966 8.629986 6.866001 48 H 7.054994 7.381922 8.513969 7.065271 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796947 0.000000 19 C 1.383873 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513229 4.145795 6.840036 4.232415 4.778884 22 C 6.655883 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770101 1.475710 9.254448 9.142931 25 C 4.685395 4.171395 7.312133 5.296742 4.834330 26 C 9.124470 9.134621 2.509990 10.489724 10.501860 27 C 8.074408 7.529736 2.484106 9.380811 8.907815 28 C 10.313888 10.123485 3.780464 11.671816 11.503570 29 C 9.393273 8.695333 3.763727 10.681445 10.061744 30 C 10.435626 9.928697 4.269674 11.760285 11.305884 31 C 11.783401 11.148096 5.704807 13.093036 12.514811 32 H 2.751406 3.851866 4.310040 3.981763 4.822131 33 H 4.138312 4.472210 3.620802 5.461272 5.724144 34 H 2.923602 4.159666 4.700326 4.202385 5.157163 35 H 4.563389 3.834231 4.110419 5.585221 4.990109 36 H 3.374211 3.007344 5.356601 4.161292 3.855839 37 H 4.556242 4.632462 4.321517 5.524831 5.586083 38 H 3.997423 2.871701 4.913507 5.045310 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414558 4.632635 7.091796 4.060818 5.146066 43 H 7.573217 8.317969 2.212405 8.918446 9.575402 44 H 5.569857 4.710403 8.037830 6.064803 5.264538 45 H 9.262244 9.535611 2.740301 10.628132 10.875714 46 H 7.297627 6.559055 2.673466 8.561851 7.928764 47 H 11.253148 11.158433 4.654719 12.618738 12.536238 48 H 9.718692 8.766111 4.630887 10.953004 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844303 2.537824 9.783696 0.000000 25 C 2.091393 7.716385 5.337610 8.016568 0.000000 26 C 8.970021 3.031379 11.090906 1.400558 9.219889 27 C 7.913480 3.763514 9.722088 1.400302 7.723972 28 C 10.000727 4.411473 12.189547 2.421720 10.039192 29 C 9.061485 4.946475 10.952490 2.422072 8.679507 30 C 10.042854 5.207786 12.128154 2.794146 9.795093 31 C 11.274985 6.618960 13.399871 4.229301 10.875857 32 H 4.832792 4.220995 4.847034 5.694017 5.970494 33 H 3.238777 3.841954 6.110399 4.619018 3.884619 34 H 2.644441 4.520558 5.145935 5.959121 4.136297 35 H 6.343655 4.880915 5.734596 4.919094 6.513713 36 H 6.019733 5.791723 4.337014 6.413598 6.495818 37 H 6.910557 4.656836 5.955432 5.393361 7.551926 38 H 3.704337 5.656425 5.086935 5.589524 3.183997 39 H 4.594708 7.261948 3.369083 7.390192 4.181228 40 H 4.723384 8.516578 2.161418 9.974075 6.027765 41 H 5.582917 9.420941 2.144300 9.812206 5.307571 42 H 1.080323 6.936735 4.875449 8.215133 3.150750 43 H 7.627751 1.079889 9.814907 2.942623 8.521007 44 H 3.135670 8.553271 5.900988 8.606396 1.080418 45 H 9.185487 2.744346 11.344478 2.162237 9.660121 46 H 7.223685 4.025712 8.807940 2.146646 6.914980 47 H 10.900813 5.074523 13.184994 3.404342 11.001713 48 H 9.328944 5.884775 11.093799 3.405026 8.709085 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391180 33 H 5.758962 4.830473 6.833900 6.069212 6.967584 34 H 7.025216 6.364639 8.232656 7.674834 8.519481 35 H 6.212847 4.763087 7.164322 5.943679 7.049498 36 H 7.669944 6.423722 8.739157 7.662462 8.737029 37 H 6.492269 5.654882 7.606783 6.901498 7.786391 38 H 6.949002 5.179095 7.790944 6.255648 7.490793 39 H 8.783237 6.971786 9.664340 8.044709 9.337180 40 H 11.151326 10.208015 12.382154 11.535911 12.559331 41 H 11.193957 9.449615 12.122891 10.524907 11.819767 42 H 9.272511 8.450271 10.385369 9.655856 10.560159 43 H 2.929255 4.299330 4.257652 5.299992 5.282688 44 H 9.813498 8.163243 10.525534 8.999702 10.154564 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282054 3.310856 0.000000 34 H 9.883836 2.593219 1.778188 0.000000 35 H 8.298836 3.058448 4.284852 4.731616 0.000000 36 H 10.024759 2.492396 4.744208 4.530219 1.775857 37 H 9.105268 2.474202 4.898339 4.856635 1.774408 38 H 8.657912 4.034870 2.573320 3.479222 3.482202 39 H 10.487600 4.308078 4.508497 4.616914 3.521167 40 H 13.918800 4.511530 6.141417 4.677858 6.460465 41 H 12.965124 5.798282 6.571213 6.156885 5.546331 42 H 11.840507 4.756649 3.631758 2.540476 6.742610 43 H 6.622563 5.156266 4.672199 5.294768 5.939021 44 H 11.140183 6.907512 4.774929 5.187968 7.120482 45 H 4.583584 6.827932 6.013180 7.077856 6.645003 46 H 4.597191 5.590504 4.285686 5.829749 3.961764 47 H 2.675920 8.947397 7.748274 9.090548 8.164319 48 H 2.675821 8.060439 6.520125 8.177932 6.189060 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154557 4.693013 2.392688 0.000000 40 H 4.968640 6.177922 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732907 2.493789 4.298143 42 H 6.245743 7.042991 4.521808 5.253120 4.320203 43 H 6.830256 5.623411 6.644906 8.319741 9.356412 44 H 7.183592 8.308028 3.707794 4.555661 6.826781 45 H 7.949659 6.654819 7.500701 9.294886 11.201957 46 H 5.632575 5.100789 4.220669 5.945022 9.441368 47 H 9.706950 8.492610 8.837137 10.725137 13.291805 48 H 7.933054 7.349330 6.311223 8.010016 11.864761 41 42 43 44 45 41 H 0.000000 42 H 6.040862 0.000000 43 H 10.464139 7.607845 0.000000 44 H 5.538037 4.166697 9.360879 0.000000 45 H 11.637431 9.366102 2.295014 10.335472 0.000000 46 H 8.426564 7.829734 4.766123 7.324132 4.295011 47 H 13.175869 11.238846 4.714299 11.498335 2.454710 48 H 10.460497 10.016856 6.315925 8.906086 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557889519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136744464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2826 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2063 123. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000519 -0.000003587 -0.000002355 2 9 0.000000409 -0.000002299 -0.000000410 3 9 -0.000000334 0.000002057 0.000000499 4 8 -0.000000314 0.000001735 0.000000621 5 7 0.000000317 -0.000000933 0.000003047 6 7 0.000000292 -0.000000376 -0.000001605 7 7 -0.000000171 0.000000607 0.000004196 8 7 0.000000345 -0.000000629 0.000005724 9 7 -0.000000332 0.000001980 -0.000000614 10 6 0.000000036 0.000000207 0.000000186 11 6 0.000000041 -0.000000357 -0.000001821 12 6 0.000000283 -0.000001362 0.000001530 13 6 -0.000000037 0.000000695 0.000000357 14 6 -0.000000279 0.000001156 -0.000003120 15 6 -0.000000013 -0.000001309 -0.000001789 16 6 0.000000137 -0.000000592 0.000000186 17 6 -0.000000548 0.000002462 0.000000412 18 6 0.000000511 -0.000001516 -0.000001742 19 6 -0.000000110 -0.000000142 -0.000000095 20 6 -0.000000531 0.000002910 0.000000730 21 6 0.000000333 -0.000001651 0.000004432 22 6 0.000000558 -0.000003251 -0.000002481 23 6 -0.000000210 0.000001620 0.000000449 24 6 -0.000000016 -0.000000859 -0.000001615 25 6 0.000000132 0.000000432 0.000005718 26 6 0.000000052 -0.000001835 -0.000002226 27 6 -0.000000178 0.000000862 -0.000000616 28 6 0.000000166 -0.000001167 -0.000001811 29 6 -0.000000429 0.000001673 -0.000000600 30 6 -0.000000059 0.000000643 -0.000001079 31 6 -0.000000251 0.000001357 -0.000000836 32 1 0.000000164 -0.000001430 -0.000002164 33 1 0.000000319 -0.000001504 0.000001648 34 1 0.000000452 -0.000002645 0.000001153 35 1 -0.000000440 0.000002225 -0.000002785 36 1 -0.000000409 0.000001768 -0.000003107 37 1 -0.000000215 0.000000711 -0.000004519 38 1 -0.000000272 0.000001847 0.000001981 39 1 -0.000000577 0.000003436 0.000000808 40 1 0.000000231 -0.000001168 -0.000000156 41 1 -0.000000714 0.000004293 0.000001017 42 1 0.000000549 -0.000002939 0.000003931 43 1 0.000000724 -0.000004442 -0.000002383 44 1 -0.000000172 0.000001659 0.000006720 45 1 0.000000529 -0.000003200 -0.000002691 46 1 -0.000000280 0.000001739 -0.000000475 47 1 0.000000311 -0.000001929 -0.000002237 48 1 -0.000000519 0.000003045 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006720 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000098 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 92 150 DE= -7.28D-12 DEPred=-7.93D-12 R= 9.18D-01 Trust test= 9.18D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00059 0.00322 0.00487 0.00638 0.00731 Eigenvalues --- 0.00828 0.00939 0.01434 0.01539 0.01703 Eigenvalues --- 0.01771 0.01876 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02166 0.02195 0.02200 0.02207 Eigenvalues --- 0.02212 0.02225 0.02231 0.02252 0.02273 Eigenvalues --- 0.02278 0.02285 0.02325 0.02414 0.02505 Eigenvalues --- 0.02529 0.02717 0.03249 0.03701 0.03972 Eigenvalues --- 0.05047 0.05341 0.05391 0.05567 0.05616 Eigenvalues --- 0.05704 0.06085 0.06458 0.06581 0.07289 Eigenvalues --- 0.07876 0.08179 0.08735 0.09356 0.12309 Eigenvalues --- 0.14668 0.15441 0.15832 0.15954 0.15973 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16025 Eigenvalues --- 0.16052 0.16136 0.16235 0.16762 0.17179 Eigenvalues --- 0.18066 0.19948 0.21684 0.21990 0.22325 Eigenvalues --- 0.22846 0.23079 0.23411 0.24108 0.24252 Eigenvalues --- 0.24630 0.24867 0.24974 0.25055 0.25464 Eigenvalues --- 0.25576 0.25902 0.26228 0.26989 0.28127 Eigenvalues --- 0.29054 0.29231 0.29961 0.31393 0.32370 Eigenvalues --- 0.32666 0.33189 0.34309 0.34518 0.34539 Eigenvalues --- 0.34654 0.34694 0.34794 0.35157 0.35286 Eigenvalues --- 0.35490 0.35498 0.35531 0.35637 0.35699 Eigenvalues --- 0.35798 0.36016 0.36040 0.36114 0.36314 Eigenvalues --- 0.36815 0.41033 0.41925 0.42298 0.42730 Eigenvalues --- 0.43117 0.43568 0.44868 0.45997 0.46509 Eigenvalues --- 0.46886 0.47408 0.47672 0.47842 0.48159 Eigenvalues --- 0.48971 0.49033 0.50464 0.50642 0.52358 Eigenvalues --- 0.53505 0.54434 0.56102 0.57560 0.62508 Eigenvalues --- 0.65242 0.68985 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.48086552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19951 0.80049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04240 0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 -0.00000 0.00000 2.21421 A57 1.92094 0.00000 -0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 -0.00000 0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 0.00000 2.06823 A61 2.08392 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 0.00000 2.13103 A63 2.12084 -0.00000 -0.00000 0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 -0.00000 0.00000 -0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 0.00000 2.12368 A68 2.15694 -0.00000 -0.00000 0.00000 -0.00000 2.15694 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 -0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 -0.00000 0.00000 2.09895 A77 2.09573 0.00000 -0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 -0.00000 0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 0.00000 2.09986 A80 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A84 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 -0.00000 0.00000 -0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 0.00000 -2.84358 D6 -0.75781 0.00000 0.00000 -0.00000 0.00000 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3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 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=-4.977507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700302 2.596324 2 9 0 -3.549656 -1.001978 1.765925 3 9 0 -6.991697 -0.957346 -1.399708 4 8 0 -0.814813 0.237165 -1.265050 5 7 0 -2.120095 2.019276 0.700907 6 7 0 1.556020 -1.052324 0.249755 7 7 0 -1.849516 2.725926 -0.421301 8 7 0 -3.659699 3.572209 0.623177 9 7 0 8.633974 0.988806 -1.670944 10 6 0 -1.514322 -0.222085 -0.134168 11 6 0 -0.878582 -1.580396 0.289267 12 6 0 -1.368049 0.817730 1.004603 13 6 0 -2.998792 -0.433058 -0.467715 14 6 0 -0.819064 -2.561688 -0.885886 15 6 0 0.489748 -1.407753 0.898003 16 6 0 -3.943012 -0.807261 0.486965 17 6 0 -3.470922 -0.246541 -1.766912 18 6 0 2.659369 -0.983866 1.074636 19 6 0 -5.286036 -0.989767 0.207535 20 6 0 -4.810017 -0.418972 -2.100411 21 6 0 -3.204838 2.529830 1.300437 22 6 0 2.418028 -1.299678 2.383132 23 6 0 -5.695238 -0.787688 -1.101129 24 6 0 3.954491 -0.573915 0.498165 25 6 0 -2.799894 3.644692 -0.422070 26 6 0 5.152634 -0.726734 1.207151 27 6 0 3.991140 -0.017073 -0.786137 28 6 0 6.358190 -0.324431 0.655384 29 6 0 5.191271 0.386732 -1.349527 30 6 0 6.380405 0.235390 -0.627543 31 6 0 7.626692 0.651768 -1.204665 32 1 0 -1.529847 -1.997156 1.062298 33 1 0 -0.314024 1.082031 1.108772 34 1 0 -1.736520 0.429522 1.952981 35 1 0 -0.160771 -2.178943 -1.666563 36 1 0 -1.815341 -2.714749 -1.307425 37 1 0 -0.436308 -3.526762 -0.545855 38 1 0 -1.013350 1.183831 -1.365607 39 1 0 -2.758272 0.035187 -2.532151 40 1 0 -5.982868 -1.277148 0.984400 41 1 0 -5.163861 -0.271744 -3.113456 42 1 0 -3.614357 2.120774 2.212612 43 1 0 3.102980 -1.306452 3.217971 44 1 0 -2.867320 4.390600 -1.200772 45 1 0 5.153027 -1.174177 2.194769 46 1 0 3.064958 0.097374 -1.336554 47 1 0 7.281094 -0.447562 1.210409 48 1 0 5.211017 0.819522 -2.343257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599511 4.266339 6.292764 0.000000 5 N 5.073835 3.507974 6.083204 2.957138 0.000000 6 N 2.560102 5.326277 8.705929 3.094877 4.811661 7 N 5.960382 4.644535 6.400453 2.824262 1.353484 8 N 7.159513 4.716055 5.975880 4.772975 2.188155 9 N 9.347888 12.814684 15.748736 9.487323 11.060631 10 C 3.850952 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106400 6.372676 2.392383 3.829940 12 C 3.663082 2.941149 6.368440 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920808 4.113505 6.398385 2.824422 5.019544 15 C 1.744963 4.151473 7.839284 3.014371 4.312152 16 C 5.234454 1.352176 3.588391 3.734435 3.370179 17 C 6.251622 3.613560 3.610532 2.746043 3.612311 18 C 2.534283 6.247415 9.963240 4.362911 5.657015 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585643 21 C 5.943246 3.579001 5.813044 4.189302 1.340436 22 C 1.715500 6.006897 10.147413 5.111005 5.868551 23 C 7.498077 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622511 11.116113 5.149081 6.608051 25 C 7.097778 5.190472 6.301249 4.032666 2.089301 26 C 4.705410 8.724553 12.423110 6.530796 7.790343 27 C 4.969008 8.021637 11.040077 4.836443 6.610992 28 C 6.079410 9.992886 13.521962 7.446840 8.796383 29 C 6.287237 9.382876 12.256989 6.008540 7.766953 30 C 6.759308 10.289114 13.447378 7.223405 8.786668 31 C 8.190312 11.682039 14.707977 8.451896 10.025026 32 H 2.775149 2.359045 6.080665 3.304544 4.075626 33 H 3.333999 3.904390 7.419087 2.568973 2.075253 34 H 3.346767 2.317680 6.385986 3.352949 2.059646 35 H 4.388148 4.965054 6.944427 2.535067 5.202779 36 H 4.787433 3.922616 5.467326 3.117154 5.151433 37 H 3.827418 4.627287 7.092537 3.850669 5.928582 38 H 5.212756 4.584441 6.350310 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328813 3.846627 40 H 6.949300 2.570413 2.608444 5.836263 5.086039 41 H 8.353302 5.191075 2.597685 4.752874 5.390979 42 H 5.823636 3.155202 5.824955 4.845572 2.127998 43 H 2.452358 6.816062 11.106184 6.150555 6.684055 44 H 8.043687 6.192477 6.756522 4.633350 3.130160 45 H 4.439003 8.714944 12.667344 7.041118 8.082578 46 H 4.898491 7.388306 10.112009 3.882947 5.893193 47 H 6.779919 10.859149 14.518442 8.493554 9.732792 48 H 7.108313 9.846452 12.367448 6.149170 8.028172 6 7 8 9 10 6 N 0.000000 7 N 5.130610 0.000000 8 N 6.980650 2.254748 0.000000 9 N 7.612670 10.699662 12.769940 0.000000 10 C 3.203700 2.980868 4.424125 10.335176 0.000000 11 C 2.491527 4.471245 5.864764 10.046490 1.558355 12 C 3.552052 2.430273 3.603374 10.355109 1.549003 13 C 4.652372 3.361870 4.203452 11.780947 1.536038 14 C 3.034614 5.407082 6.926122 10.128290 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509598 4.206077 4.390738 12.886544 2.574251 17 C 5.475981 3.643513 4.508993 12.168147 2.548477 18 C 1.379310 6.027473 7.803349 6.864806 4.411487 19 C 6.842472 5.100146 4.861004 14.184856 3.864185 20 C 6.815485 4.634044 4.966960 13.524319 3.842718 21 C 6.049920 2.199939 1.323682 12.302900 3.533974 22 C 2.314203 6.502481 7.985705 7.765995 4.791803 23 C 7.380762 5.253307 5.111297 14.450154 4.328392 24 C 2.458302 6.739500 8.670747 5.389313 5.516479 25 C 6.441062 1.321873 1.355381 11.804523 4.085039 26 C 3.736074 7.975138 9.822380 4.831795 6.819246 27 C 2.841589 6.463004 8.567640 4.832244 5.547721 28 C 4.873931 8.822152 10.749090 3.509358 7.912668 29 C 4.224173 7.477039 9.611373 3.509702 6.841984 30 C 5.069769 8.600983 10.653748 2.595168 7.923347 31 C 6.470883 9.732128 11.800534 1.160012 9.244876 32 H 3.327989 4.960924 5.978874 10.940286 2.140712 33 H 2.964868 2.720525 4.198849 9.370282 2.164795 34 H 3.992200 3.305066 3.917076 10.999672 2.197761 35 H 2.808721 5.334818 7.110637 9.347844 2.830129 36 H 4.068727 5.512471 6.830427 11.092189 2.771375 37 H 3.274936 6.411613 7.883671 10.194421 3.500355 38 H 3.769807 1.992221 4.082006 9.654125 1.934946 39 H 5.247360 3.538588 4.824852 11.464481 2.713655 40 H 7.577934 5.923276 5.389236 15.027890 4.725701 41 H 7.554951 5.217146 5.567846 13.930186 4.711450 42 H 6.376061 3.227751 2.152911 12.899031 3.925114 43 H 3.356780 7.350618 8.733162 7.730563 5.807939 44 H 7.162079 2.101104 2.150446 12.003042 4.923933 45 H 4.091013 8.431503 10.132237 5.633758 7.126287 46 H 2.472868 5.647923 7.818954 5.649815 4.745271 47 H 5.836529 9.803140 11.670662 3.492224 8.900454 48 H 4.856596 7.561707 9.750211 3.492463 7.155082 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836898 4.492093 17 C 3.567529 3.638138 1.394850 3.628837 4.912951 18 C 3.672840 4.412567 5.890418 4.293328 2.217687 19 C 4.447603 4.387823 2.448954 4.860077 5.831908 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829896 2.528359 3.456519 6.032867 5.414470 22 C 3.915445 4.551717 6.182256 4.770525 2.436298 23 C 5.075604 5.073070 2.792453 5.193311 6.529553 24 C 4.941178 5.524725 7.021461 5.352912 3.586028 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160099 6.704155 8.326894 6.588553 4.722485 27 C 5.226344 5.711791 7.009536 5.442709 4.126750 28 C 7.354071 7.818008 9.424768 7.674230 5.972525 29 C 6.587743 6.982290 8.278091 6.710609 5.511432 30 C 7.538602 7.939872 9.404345 7.728049 6.302940 31 C 8.919310 9.263573 10.706113 9.042052 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624785 34 H 2.746593 1.088989 2.863066 4.224716 3.073244 35 H 2.167667 4.191980 3.541146 1.090550 2.755886 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424404 2.713396 3.781110 3.754936 39 H 3.755495 3.879913 2.130492 3.635171 4.939399 40 H 5.160320 5.068084 3.424301 5.640292 6.474511 41 H 5.626252 5.705573 3.422498 5.392881 7.024644 42 H 4.988225 2.864108 3.753017 6.272146 5.569774 43 H 4.950271 5.422291 7.181832 5.813750 3.495925 44 H 6.467464 4.458351 4.880812 7.254571 7.021087 45 H 6.338475 6.921605 8.607568 6.861596 4.845857 46 H 4.583635 5.064729 6.148601 4.728566 3.726977 47 H 8.289279 8.743626 10.415967 8.629980 6.865999 48 H 7.054999 7.381888 8.513963 7.065294 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796948 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145801 6.840028 4.232421 4.778891 22 C 6.655880 7.280912 1.367531 8.011359 8.551166 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900957 7.770103 1.475710 9.254445 9.142932 25 C 4.685397 4.171399 7.312129 5.296746 4.834334 26 C 9.124468 9.134624 2.509989 10.489722 10.501862 27 C 8.074401 7.529737 2.484105 9.380806 8.907818 28 C 10.313886 10.123488 3.780463 11.671814 11.503573 29 C 9.393266 8.695334 3.763726 10.681440 10.061748 30 C 10.435621 9.928699 4.269673 11.760282 11.305887 31 C 11.783396 11.148099 5.704806 13.093033 12.514815 32 H 2.751404 3.851864 4.310039 3.981760 4.822128 33 H 4.138311 4.472211 3.620796 5.461272 5.724145 34 H 2.923600 4.159665 4.700319 4.202384 5.157162 35 H 4.563392 3.834233 4.110422 5.585224 4.990112 36 H 3.374216 3.007345 5.356603 4.161297 3.855841 37 H 4.556245 4.632462 4.321519 5.524835 5.586084 38 H 3.997423 2.871702 4.913508 5.045310 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414566 4.632642 7.091786 4.060827 5.146075 43 H 7.573214 8.317971 2.212404 8.918442 9.575402 44 H 5.569859 4.710406 8.037827 6.064806 5.264542 45 H 9.262243 9.535613 2.740300 10.628130 10.875714 46 H 7.297617 6.559055 2.673466 8.561845 7.928766 47 H 11.253147 11.158436 4.654718 12.618737 12.536241 48 H 9.718684 8.766112 4.630886 10.952999 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793280 8.844619 0.000000 24 C 7.844289 2.537824 9.783696 0.000000 25 C 2.091393 7.716388 5.337614 8.016557 0.000000 26 C 8.970020 3.031380 11.090906 1.400558 9.219893 27 C 7.913445 3.763511 9.722088 1.400302 7.723938 28 C 10.000720 4.411473 12.189547 2.421720 10.039190 29 C 9.061447 4.946473 10.952490 2.422072 8.679470 30 C 10.042831 5.207785 12.128154 2.794146 9.795073 31 C 11.274959 6.618958 13.399872 4.229301 10.875833 32 H 4.832795 4.220994 4.847031 5.694017 5.970495 33 H 3.238775 3.841957 6.110399 4.619006 3.884618 34 H 2.644441 4.520556 5.145933 5.959109 4.136297 35 H 6.343657 4.880915 5.734600 4.919100 6.513713 36 H 6.019739 5.791722 4.337018 6.413601 6.495820 37 H 6.910561 4.656833 5.955434 5.393367 7.551927 38 H 3.704338 5.656431 5.086935 5.589522 3.183997 39 H 4.594714 7.261951 3.369083 7.390196 4.181232 40 H 4.723390 8.516573 2.161418 9.974070 6.027768 41 H 5.582924 9.420943 2.144300 9.812210 5.307577 42 H 1.080323 6.936731 4.875459 8.215117 3.150750 43 H 7.627750 1.079889 9.814905 2.942622 8.521011 44 H 3.135670 8.553275 5.900993 8.606387 1.080418 45 H 9.185500 2.744349 11.344477 2.162237 9.660139 46 H 7.223635 4.025709 8.807939 2.146646 6.914928 47 H 10.900814 5.074524 13.184995 3.404342 11.001720 48 H 9.328894 5.884772 11.093800 3.405026 8.709031 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391181 33 H 5.758963 4.830440 6.833895 6.069180 6.967565 34 H 7.025214 6.364614 8.232650 7.674808 8.519464 35 H 6.212842 4.763108 7.164321 5.943699 7.049507 36 H 7.669939 6.423738 8.739155 7.662478 8.737036 37 H 6.492261 5.654905 7.606780 6.901520 7.786401 38 H 6.949007 5.179081 7.790947 6.255633 7.490787 39 H 8.783241 6.971790 9.664345 8.044714 9.337185 40 H 11.151322 10.208008 12.382150 11.535905 12.559326 41 H 11.193960 9.449620 12.122895 10.524914 11.819773 42 H 9.272507 8.450236 10.385359 9.655819 10.560134 43 H 2.929258 4.299326 4.257653 5.299987 5.282686 44 H 9.813504 8.163209 10.525534 8.999665 10.154545 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282034 3.310858 0.000000 34 H 9.883819 2.593221 1.778188 0.000000 35 H 8.298846 3.058448 4.284848 4.731614 0.000000 36 H 10.024768 2.492396 4.744207 4.530221 1.775857 37 H 9.105280 2.474202 4.898338 4.856636 1.774408 38 H 8.657905 4.034870 2.573319 3.479222 3.482200 39 H 10.487605 4.308075 4.508498 4.616913 3.521168 40 H 13.918795 4.511527 6.141416 4.677857 6.460469 41 H 12.965131 5.798278 6.571213 6.156885 5.546334 42 H 11.840480 4.756654 3.631756 2.540476 6.742613 43 H 6.622560 5.156266 4.672203 5.294767 5.939021 44 H 11.140160 6.907514 4.774929 5.187968 7.120482 45 H 4.583584 6.827927 6.013194 7.077865 6.644989 46 H 4.597191 5.590508 4.285637 5.829713 3.961798 47 H 2.675919 8.947395 7.748277 9.090548 8.164313 48 H 2.675821 8.060442 6.520083 8.177899 6.189088 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154555 4.693012 2.392689 0.000000 40 H 4.968646 6.177926 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245752 7.042997 4.521809 5.253126 4.320211 43 H 6.830255 5.623408 6.644912 8.319745 9.356406 44 H 7.183593 8.308029 3.707794 4.555665 6.826784 45 H 7.949646 6.654798 7.500712 9.294890 11.201953 46 H 5.632601 5.100826 4.220643 5.945025 9.441361 47 H 9.706944 8.492599 8.837144 10.725142 13.291802 48 H 7.933077 7.349362 6.311201 8.010020 11.864754 41 42 43 44 45 41 H 0.000000 42 H 6.040870 0.000000 43 H 10.464141 7.607841 0.000000 44 H 5.538042 4.166698 9.360885 0.000000 45 H 11.637432 9.366112 2.295023 10.335492 0.000000 46 H 8.426570 7.829686 4.766116 7.324080 4.295010 47 H 13.175873 11.238845 4.714302 11.498344 2.454711 48 H 10.460505 10.016807 6.315919 8.906031 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559450074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138305118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2411 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000580 -0.000003541 -0.000002347 2 9 0.000000393 -0.000002322 -0.000000384 3 9 -0.000000359 0.000002043 0.000000493 4 8 -0.000000251 0.000001706 0.000000660 5 7 0.000000201 -0.000000958 0.000003447 6 7 -0.000000039 -0.000000456 -0.000001656 7 7 0.000000138 0.000000626 0.000004309 8 7 0.000000245 -0.000000839 0.000005757 9 7 -0.000000357 0.000001939 -0.000000622 10 6 -0.000000092 0.000000173 0.000000159 11 6 0.000000029 -0.000000395 -0.000001763 12 6 0.000000267 -0.000001309 0.000001541 13 6 -0.000000172 0.000000675 0.000000247 14 6 -0.000000275 0.000001182 -0.000003129 15 6 0.000000258 -0.000001218 -0.000001931 16 6 0.000000088 -0.000000555 -0.000000138 17 6 -0.000000351 0.000002445 0.000000726 18 6 0.000000150 -0.000001573 -0.000001896 19 6 0.000000138 -0.000000182 0.000000142 20 6 -0.000000519 0.000002948 0.000000677 21 6 0.000000426 -0.000001710 0.000004189 22 6 0.000000530 -0.000003300 -0.000002126 23 6 -0.000000317 0.000001611 0.000000384 24 6 0.000000117 -0.000000794 -0.000001600 25 6 -0.000000123 0.000000704 0.000005687 26 6 0.000000370 -0.000001732 -0.000002013 27 6 -0.000000163 0.000000871 -0.000000965 28 6 0.000000151 -0.000001033 -0.000001800 29 6 -0.000000277 0.000001540 -0.000000622 30 6 -0.000000178 0.000000601 -0.000001082 31 6 -0.000000256 0.000001370 -0.000000810 32 1 0.000000216 -0.000001406 -0.000002220 33 1 0.000000297 -0.000001516 0.000001649 34 1 0.000000502 -0.000002604 0.000001099 35 1 -0.000000451 0.000002209 -0.000002772 36 1 -0.000000374 0.000001779 -0.000003095 37 1 -0.000000229 0.000000715 -0.000004516 38 1 -0.000000282 0.000001815 0.000001945 39 1 -0.000000609 0.000003465 0.000000819 40 1 0.000000190 -0.000001199 -0.000000181 41 1 -0.000000753 0.000004313 0.000000975 42 1 0.000000601 -0.000002906 0.000003795 43 1 0.000000745 -0.000004450 -0.000002361 44 1 -0.000000126 0.000001656 0.000006713 45 1 0.000000479 -0.000003060 -0.000002652 46 1 -0.000000301 0.000001602 -0.000000494 47 1 0.000000262 -0.000001810 -0.000002192 48 1 -0.000000521 0.000002878 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000113 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 92 151 DE= -1.82D-12 DEPred=-4.98D-11 R= 3.65D-02 Trust test= 3.65D-02 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00316 0.00462 0.00537 0.00625 0.00737 Eigenvalues --- 0.00835 0.00945 0.01358 0.01539 0.01686 Eigenvalues --- 0.01756 0.01877 0.01967 0.02100 0.02107 Eigenvalues --- 0.02150 0.02167 0.02190 0.02200 0.02204 Eigenvalues --- 0.02212 0.02228 0.02229 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02324 0.02410 0.02504 Eigenvalues --- 0.02526 0.02711 0.03251 0.03761 0.03974 Eigenvalues --- 0.05048 0.05331 0.05411 0.05566 0.05616 Eigenvalues --- 0.05698 0.06097 0.06454 0.06575 0.07307 Eigenvalues --- 0.07865 0.08182 0.08643 0.09348 0.12302 Eigenvalues --- 0.14661 0.15437 0.15726 0.15936 0.15973 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16052 0.16130 0.16194 0.16590 0.17181 Eigenvalues --- 0.18055 0.19913 0.21950 0.22005 0.22290 Eigenvalues --- 0.22838 0.23108 0.23372 0.24101 0.24299 Eigenvalues --- 0.24555 0.24843 0.24927 0.25036 0.25472 Eigenvalues --- 0.25596 0.25858 0.26223 0.26978 0.28039 Eigenvalues --- 0.29036 0.29226 0.29968 0.31306 0.32355 Eigenvalues --- 0.32671 0.33087 0.34084 0.34513 0.34539 Eigenvalues --- 0.34619 0.34675 0.34799 0.35157 0.35185 Eigenvalues --- 0.35490 0.35498 0.35524 0.35636 0.35692 Eigenvalues --- 0.35804 0.35881 0.36019 0.36082 0.36307 Eigenvalues --- 0.36602 0.40960 0.41795 0.42301 0.42718 Eigenvalues --- 0.43110 0.43569 0.44743 0.45988 0.46510 Eigenvalues --- 0.46887 0.47170 0.47638 0.47807 0.48103 Eigenvalues --- 0.48464 0.49040 0.50026 0.50475 0.52349 Eigenvalues --- 0.53219 0.53517 0.55511 0.56582 0.62071 Eigenvalues --- 0.64777 0.66116 1.29354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.65846187D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43649 0.56351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 -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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.530917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700294 2.596325 2 9 0 -3.549658 -1.001987 1.765921 3 9 0 -6.991694 -0.957348 -1.399717 4 8 0 -0.814812 0.237174 -1.265044 5 7 0 -2.120101 2.019276 0.700915 6 7 0 1.556021 -1.052322 0.249755 7 7 0 -1.849521 2.725931 -0.421290 8 7 0 -3.659710 3.572204 0.623184 9 7 0 8.633979 0.988789 -1.670953 10 6 0 -1.514323 -0.222082 -0.134165 11 6 0 -0.878581 -1.580393 0.289267 12 6 0 -1.368053 0.817731 1.004610 13 6 0 -2.998792 -0.433056 -0.467716 14 6 0 -0.819061 -2.561681 -0.885889 15 6 0 0.489749 -1.407749 0.898003 16 6 0 -3.943012 -0.807265 0.486962 17 6 0 -3.470920 -0.246535 -1.766912 18 6 0 2.659371 -0.983863 1.074636 19 6 0 -5.286036 -0.989773 0.207528 20 6 0 -4.810015 -0.418967 -2.100414 21 6 0 -3.204848 2.529825 1.300443 22 6 0 2.418028 -1.299670 2.383132 23 6 0 -5.695236 -0.787689 -1.101135 24 6 0 3.954493 -0.573914 0.498164 25 6 0 -2.799902 3.644692 -0.422060 26 6 0 5.152634 -0.726719 1.207157 27 6 0 3.991145 -0.017093 -0.786146 28 6 0 6.358190 -0.324421 0.655387 29 6 0 5.191277 0.386709 -1.349538 30 6 0 6.380409 0.235381 -0.627548 31 6 0 7.626696 0.651754 -1.204672 32 1 0 -1.529845 -1.997155 1.062297 33 1 0 -0.314029 1.082033 1.108781 34 1 0 -1.736526 0.429519 1.952986 35 1 0 -0.160768 -2.178934 -1.666564 36 1 0 -1.815337 -2.714743 -1.307429 37 1 0 -0.436304 -3.526756 -0.545859 38 1 0 -1.013351 1.183840 -1.365598 39 1 0 -2.758269 0.035197 -2.532149 40 1 0 -5.982869 -1.277158 0.984391 41 1 0 -5.163857 -0.271736 -3.113459 42 1 0 -3.614369 2.120765 2.212616 43 1 0 3.102980 -1.306444 3.217972 44 1 0 -2.867328 4.390602 -1.200760 45 1 0 5.153025 -1.174146 2.194782 46 1 0 3.064964 0.097343 -1.336568 47 1 0 7.281094 -0.447540 1.210418 48 1 0 5.211024 0.819483 -2.343274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599508 4.266339 6.292765 0.000000 5 N 5.073831 3.507976 6.083203 2.957138 0.000000 6 N 2.560102 5.326279 8.705930 3.094877 4.811666 7 N 5.960376 4.644537 6.400454 2.824262 1.353484 8 N 7.159509 4.716056 5.975875 4.772974 2.188156 9 N 9.347888 12.814690 15.748736 9.487325 11.060646 10 C 3.850950 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106399 6.372676 2.392383 3.829940 12 C 3.663077 2.941150 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113502 6.398383 2.824423 5.019544 15 C 1.744963 4.151473 7.839284 3.014370 4.312153 16 C 5.234454 1.352176 3.588391 3.734436 3.370180 17 C 6.251622 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247418 9.963241 4.362909 5.657019 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943243 3.579002 5.813040 4.189301 1.340436 22 C 1.715500 6.006899 10.147414 5.111001 5.868550 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622515 11.116114 5.149081 6.608059 25 C 7.097772 5.190474 6.301247 4.032665 2.089301 26 C 4.705410 8.724555 12.423111 6.530795 7.790343 27 C 4.969009 8.021644 11.040077 4.836447 6.611012 28 C 6.079410 9.992889 13.521962 7.446839 8.796386 29 C 6.287238 9.382883 12.256989 6.008544 7.766974 30 C 6.759308 10.289120 13.447378 7.223407 8.786681 31 C 8.190312 11.682045 14.707977 8.451898 10.025041 32 H 2.775150 2.359044 6.080666 3.304544 4.075625 33 H 3.333993 3.904390 7.419087 2.568972 2.075253 34 H 3.346764 2.317681 6.385985 3.352949 2.059646 35 H 4.388150 4.965051 6.944425 2.535068 5.202779 36 H 4.787435 3.922611 5.467323 3.117155 5.151433 37 H 3.827422 4.627284 7.092536 3.850670 5.928582 38 H 5.212751 4.584442 6.350310 0.972474 2.488640 39 H 6.458873 4.491710 4.493266 2.328814 3.846626 40 H 6.949301 2.570413 2.608444 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752875 5.390977 42 H 5.823634 3.155202 5.824951 4.845570 2.127998 43 H 2.452358 6.816064 11.106185 6.150551 6.684053 44 H 8.043682 6.192478 6.756519 4.633349 3.130160 45 H 4.439003 8.714944 12.667345 7.041115 8.082571 46 H 4.898493 7.388314 10.112010 3.882954 5.893222 47 H 6.779919 10.859151 14.518443 8.493552 9.732792 48 H 7.108314 9.846461 12.367448 6.149176 8.028200 6 7 8 9 10 6 N 0.000000 7 N 5.130615 0.000000 8 N 6.980655 2.254749 0.000000 9 N 7.612669 10.699677 12.769961 0.000000 10 C 3.203702 2.980868 4.424124 10.335180 0.000000 11 C 2.491527 4.471245 5.864762 10.046489 1.558355 12 C 3.552058 2.430273 3.603374 10.355122 1.549004 13 C 4.652373 3.361870 4.203449 11.780950 1.536038 14 C 3.034612 5.407082 6.926120 10.128284 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509599 4.206078 4.390736 12.886547 2.574251 17 C 5.475981 3.643513 4.508988 12.168147 2.548477 18 C 1.379310 6.027476 7.803354 6.864806 4.411488 19 C 6.842473 5.100147 4.861002 14.184859 3.864185 20 C 6.815486 4.634044 4.966955 13.524318 3.842719 21 C 6.049925 2.199939 1.323682 12.302919 3.533973 22 C 2.314203 6.502478 7.985705 7.765996 4.791802 23 C 7.380763 5.253307 5.111292 14.450154 4.328392 24 C 2.458302 6.739507 8.670757 5.389313 5.516482 25 C 6.441067 1.321873 1.355381 11.804541 4.085038 26 C 3.736075 7.975136 9.822382 4.831795 6.819246 27 C 2.841587 6.463024 8.567663 4.832244 5.547727 28 C 4.873931 8.822154 10.749096 3.509358 7.912669 29 C 4.224172 7.477061 9.611399 3.509702 6.841990 30 C 5.069768 8.600995 10.653765 2.595168 7.923350 31 C 6.470883 9.732142 11.800554 1.160012 9.244880 32 H 3.327989 4.960923 5.978872 10.940285 2.140712 33 H 2.964875 2.720524 4.198850 9.370297 2.164795 34 H 3.992206 3.305066 3.917076 10.999685 2.197761 35 H 2.808718 5.334819 7.110636 9.347837 2.830129 36 H 4.068725 5.512471 6.830423 11.092182 2.771374 37 H 3.274933 6.411613 7.883669 10.194411 3.500355 38 H 3.769809 1.992221 4.082004 9.654131 1.934946 39 H 5.247360 3.538587 4.824846 11.464480 2.713655 40 H 7.577935 5.923278 5.389234 15.027894 4.725701 41 H 7.554951 5.217145 5.567840 13.930184 4.711450 42 H 6.376068 3.227751 2.152911 12.899051 3.925112 43 H 3.356780 7.350614 8.733162 7.730565 5.807938 44 H 7.162083 2.101104 2.150446 12.003061 4.923931 45 H 4.091016 8.431493 10.132229 5.633758 7.126286 46 H 2.472865 5.647953 7.818986 5.649815 4.745279 47 H 5.836530 9.803137 11.670663 3.492225 8.900454 48 H 4.856594 7.561737 9.750245 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836895 4.492094 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412572 5.890419 4.293327 2.217687 19 C 4.447603 4.387823 2.448954 4.860074 5.831908 20 C 4.745066 4.797676 2.438531 4.689777 6.168930 21 C 4.829895 2.528359 3.456516 6.032865 5.414471 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524732 7.021462 5.352909 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160100 6.704157 8.326895 6.588556 4.722486 27 C 5.226342 5.711808 7.009539 5.442698 4.126749 28 C 7.354072 7.818012 9.424769 7.674230 5.972526 29 C 6.587742 6.982306 8.278094 6.710599 5.511432 30 C 7.538601 7.939882 9.404347 7.728044 6.302940 31 C 8.919309 9.263584 10.706116 9.042047 7.720026 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245462 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781111 3.754935 39 H 3.755496 3.879913 2.130493 3.635173 4.939399 40 H 5.160320 5.068085 3.424301 5.640289 6.474511 41 H 5.626252 5.705572 3.422498 5.392881 7.024644 42 H 4.988224 2.864107 3.753014 6.272143 5.569776 43 H 4.950271 5.422290 7.181832 5.813750 3.495924 44 H 6.467463 4.458350 4.880811 7.254570 7.021086 45 H 6.338477 6.921600 8.607568 6.861603 4.845859 46 H 4.583632 5.064753 6.148607 4.728549 3.726975 47 H 8.289280 8.743627 10.415967 8.629983 6.866000 48 H 7.054996 7.381910 8.513968 7.065280 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145797 6.840033 4.232419 4.778887 22 C 6.655881 7.280911 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770103 1.475710 9.254447 9.142932 25 C 4.685396 4.171396 7.312132 5.296745 4.834331 26 C 9.124469 9.134623 2.509989 10.489723 10.501862 27 C 8.074406 7.529738 2.484105 9.380809 8.907818 28 C 10.313887 10.123488 3.780463 11.671816 11.503573 29 C 9.393271 8.695335 3.763726 10.681444 10.061747 30 C 10.435624 9.928699 4.269673 11.760284 11.305887 31 C 11.783400 11.148099 5.704806 13.093035 12.514814 32 H 2.751404 3.851865 4.310040 3.981761 4.822129 33 H 4.138312 4.472211 3.620801 5.461272 5.724144 34 H 2.923600 4.159665 4.700324 4.202384 5.157162 35 H 4.563390 3.834233 4.110420 5.585222 4.990111 36 H 3.374212 3.007345 5.356602 4.161294 3.855840 37 H 4.556243 4.632462 4.321517 5.524832 5.586084 38 H 3.997423 2.871702 4.913508 5.045311 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414563 4.632638 7.091793 4.060824 5.146070 43 H 7.573215 8.317970 2.212405 8.918443 9.575402 44 H 5.569858 4.710403 8.037829 6.064805 5.264539 45 H 9.262243 9.535613 2.740301 10.628131 10.875715 46 H 7.297624 6.559057 2.673466 8.561849 7.928766 47 H 11.253148 11.158436 4.654718 12.618738 12.536240 48 H 9.718690 8.766113 4.630886 10.953003 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793277 8.844619 0.000000 24 C 7.844298 2.537824 9.783697 0.000000 25 C 2.091393 7.716386 5.337612 8.016564 0.000000 26 C 8.970022 3.031379 11.090906 1.400558 9.219892 27 C 7.913467 3.763512 9.722089 1.400302 7.723959 28 C 10.000726 4.411473 12.189548 2.421720 10.039194 29 C 9.061471 4.946474 10.952492 2.422072 8.679494 30 C 10.042847 5.207786 12.128155 2.794146 9.795087 31 C 11.274977 6.618959 13.399873 4.229301 10.875850 32 H 4.832794 4.220995 4.847032 5.694017 5.970494 33 H 3.238776 3.841955 6.110399 4.619015 3.884618 34 H 2.644441 4.520557 5.145933 5.959117 4.136297 35 H 6.343656 4.880915 5.734598 4.919096 6.513712 36 H 6.019736 5.791723 4.337016 6.413599 6.495818 37 H 6.910560 4.656835 5.955433 5.393362 7.551926 38 H 3.704337 5.656427 5.086936 5.589524 3.183995 39 H 4.594710 7.261950 3.369083 7.390196 4.181228 40 H 4.723389 8.516575 2.161418 9.974072 6.027768 41 H 5.582919 9.420942 2.144300 9.812209 5.307573 42 H 1.080323 6.936734 4.875454 8.215127 3.150750 43 H 7.627750 1.079889 9.814906 2.942623 8.521009 44 H 3.135670 8.553273 5.900991 8.606393 1.080418 45 H 9.185494 2.744347 11.344478 2.162237 9.660130 46 H 7.223666 4.025710 8.807941 2.146646 6.914960 47 H 10.900816 5.074524 13.184995 3.404342 11.001719 48 H 9.328926 5.884773 11.093801 3.405026 8.709065 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528163 8.391180 33 H 5.758964 4.830461 6.833900 6.069201 6.967579 34 H 7.025217 6.364630 8.232655 7.674825 8.519476 35 H 6.212845 4.763095 7.164321 5.943686 7.049501 36 H 7.669941 6.423729 8.739155 7.662468 8.737031 37 H 6.492265 5.654890 7.606780 6.901505 7.786393 38 H 6.949005 5.179091 7.790947 6.255644 7.490792 39 H 8.783240 6.971790 9.664344 8.044713 9.337184 40 H 11.151324 10.208012 12.382152 11.535909 12.559329 41 H 11.193959 9.449619 12.122894 10.524912 11.819771 42 H 9.272511 8.450258 10.385367 9.655842 10.560151 43 H 2.929256 4.299328 4.257653 5.299990 5.282687 44 H 9.813502 8.163230 10.525536 8.999689 10.154559 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282048 3.310857 0.000000 34 H 9.883831 2.593220 1.778188 0.000000 35 H 8.298839 3.058448 4.284850 4.731615 0.000000 36 H 10.024762 2.492396 4.744208 4.530220 1.775857 37 H 9.105271 2.474202 4.898339 4.856635 1.774408 38 H 8.657911 4.034870 2.573319 3.479222 3.482202 39 H 10.487604 4.308077 4.508498 4.616913 3.521169 40 H 13.918799 4.511528 6.141417 4.677857 6.460466 41 H 12.965128 5.798280 6.571213 6.156884 5.546333 42 H 11.840499 4.756652 3.631757 2.540476 6.742612 43 H 6.622562 5.156266 4.672200 5.294768 5.939022 44 H 11.140177 6.907513 4.774929 5.187968 7.120481 45 H 4.583584 6.827930 6.013188 7.077861 6.644997 46 H 4.597191 5.590506 4.285667 5.829735 3.961778 47 H 2.675920 8.947396 7.748278 9.090550 8.164316 48 H 2.675821 8.060440 6.520110 8.177920 6.189070 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154557 4.693014 2.392689 0.000000 40 H 4.968642 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287883 4.732908 2.493789 4.298143 42 H 6.245747 7.042994 4.521808 5.253123 4.320209 43 H 6.830256 5.623409 6.644908 8.319743 9.356408 44 H 7.183592 8.308028 3.707793 4.555661 6.826784 45 H 7.949653 6.654809 7.500706 9.294889 11.201955 46 H 5.632586 5.100804 4.220660 5.945025 9.441366 47 H 9.706947 8.492603 8.837141 10.725141 13.291804 48 H 7.933063 7.349341 6.311216 8.010020 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040865 0.000000 43 H 10.464140 7.607843 0.000000 44 H 5.538038 4.166697 9.360881 0.000000 45 H 11.637432 9.366107 2.295018 10.335482 0.000000 46 H 8.426569 7.829715 4.766120 7.324111 4.295010 47 H 13.175872 11.238848 4.714300 11.498341 2.454711 48 H 10.460502 10.016838 6.315923 8.906065 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558008658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136863678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3061 377. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000600 -0.000003534 -0.000002343 2 9 0.000000404 -0.000002288 -0.000000360 3 9 -0.000000348 0.000002061 0.000000506 4 8 -0.000000317 0.000001659 0.000000631 5 7 0.000000223 -0.000000878 0.000003340 6 7 -0.000000012 -0.000000404 -0.000001696 7 7 -0.000000086 0.000000547 0.000004166 8 7 0.000000276 -0.000000775 0.000005833 9 7 -0.000000366 0.000001974 -0.000000597 10 6 0.000000011 0.000000182 0.000000175 11 6 0.000000022 -0.000000390 -0.000001809 12 6 0.000000284 -0.000001369 0.000001559 13 6 -0.000000103 0.000000683 0.000000224 14 6 -0.000000276 0.000001184 -0.000003132 15 6 0.000000209 -0.000001261 -0.000001907 16 6 0.000000106 -0.000000575 -0.000000022 17 6 -0.000000425 0.000002432 0.000000603 18 6 0.000000193 -0.000001554 -0.000001806 19 6 -0.000000012 -0.000000140 0.000000020 20 6 -0.000000479 0.000002921 0.000000717 21 6 0.000000374 -0.000001670 0.000004331 22 6 0.000000540 -0.000003354 -0.000002164 23 6 -0.000000279 0.000001609 0.000000432 24 6 0.000000140 -0.000000830 -0.000001590 25 6 0.000000079 0.000000622 0.000005678 26 6 0.000000298 -0.000001863 -0.000002098 27 6 -0.000000181 0.000000964 -0.000000866 28 6 0.000000154 -0.000001122 -0.000001899 29 6 -0.000000258 0.000001678 -0.000000556 30 6 -0.000000103 0.000000640 -0.000001088 31 6 -0.000000310 0.000001335 -0.000000804 32 1 0.000000202 -0.000001421 -0.000002191 33 1 0.000000310 -0.000001516 0.000001653 34 1 0.000000480 -0.000002600 0.000001108 35 1 -0.000000456 0.000002209 -0.000002765 36 1 -0.000000381 0.000001776 -0.000003096 37 1 -0.000000223 0.000000711 -0.000004518 38 1 -0.000000284 0.000001839 0.000001944 39 1 -0.000000586 0.000003438 0.000000834 40 1 0.000000208 -0.000001169 -0.000000167 41 1 -0.000000740 0.000004295 0.000000982 42 1 0.000000612 -0.000002890 0.000003821 43 1 0.000000735 -0.000004453 -0.000002381 44 1 -0.000000159 0.000001671 0.000006695 45 1 0.000000499 -0.000003182 -0.000002705 46 1 -0.000000326 0.000001710 -0.000000469 47 1 0.000000285 -0.000001914 -0.000002231 48 1 -0.000000536 0.000003008 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001850 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 0.000000068 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 92 152 DE= 1.82D-12 DEPred=-3.53D-11 R=-5.15D-02 Trust test=-5.15D-02 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00109 0.00322 0.00484 0.00637 0.00730 Eigenvalues --- 0.00832 0.00939 0.01431 0.01541 0.01697 Eigenvalues --- 0.01775 0.01876 0.01967 0.02101 0.02111 Eigenvalues --- 0.02150 0.02166 0.02194 0.02200 0.02206 Eigenvalues --- 0.02212 0.02226 0.02232 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02324 0.02416 0.02504 Eigenvalues --- 0.02527 0.02722 0.03248 0.03697 0.03973 Eigenvalues --- 0.05047 0.05333 0.05393 0.05566 0.05616 Eigenvalues --- 0.05702 0.06084 0.06456 0.06584 0.07290 Eigenvalues --- 0.07885 0.08176 0.08723 0.09352 0.12307 Eigenvalues --- 0.14677 0.15439 0.15821 0.15954 0.15974 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16027 Eigenvalues --- 0.16053 0.16136 0.16240 0.16718 0.17184 Eigenvalues --- 0.18057 0.19926 0.21717 0.21990 0.22317 Eigenvalues --- 0.22841 0.23090 0.23411 0.24102 0.24259 Eigenvalues --- 0.24603 0.24878 0.24971 0.25073 0.25466 Eigenvalues --- 0.25583 0.25899 0.26227 0.26983 0.28116 Eigenvalues --- 0.29042 0.29235 0.29961 0.31408 0.32378 Eigenvalues --- 0.32665 0.33195 0.34261 0.34516 0.34540 Eigenvalues --- 0.34659 0.34694 0.34817 0.35178 0.35279 Eigenvalues --- 0.35490 0.35498 0.35548 0.35637 0.35703 Eigenvalues --- 0.35808 0.36011 0.36056 0.36126 0.36308 Eigenvalues --- 0.36812 0.41015 0.41972 0.42319 0.42720 Eigenvalues --- 0.43141 0.43575 0.44930 0.45993 0.46514 Eigenvalues --- 0.46887 0.47414 0.47654 0.47816 0.48135 Eigenvalues --- 0.48897 0.49047 0.50453 0.50886 0.52360 Eigenvalues --- 0.53505 0.54279 0.56045 0.57279 0.62535 Eigenvalues --- 0.65196 0.67784 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.51479092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62405 0.37595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 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-0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.341776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700298 2.596325 2 9 0 -3.549658 -1.001981 1.765923 3 9 0 -6.991695 -0.957346 -1.399714 4 8 0 -0.814812 0.237169 -1.265046 5 7 0 -2.120098 2.019276 0.700912 6 7 0 1.556020 -1.052323 0.249755 7 7 0 -1.849518 2.725929 -0.421294 8 7 0 -3.659705 3.572206 0.623181 9 7 0 8.633976 0.988798 -1.670949 10 6 0 -1.514322 -0.222084 -0.134166 11 6 0 -0.878582 -1.580395 0.289267 12 6 0 -1.368051 0.817730 1.004607 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819063 -2.561685 -0.885887 15 6 0 0.489749 -1.407751 0.898004 16 6 0 -3.943012 -0.807262 0.486963 17 6 0 -3.470920 -0.246538 -1.766912 18 6 0 2.659370 -0.983865 1.074636 19 6 0 -5.286036 -0.989769 0.207531 20 6 0 -4.810015 -0.418970 -2.100414 21 6 0 -3.204844 2.529827 1.300440 22 6 0 2.418028 -1.299674 2.383132 23 6 0 -5.695236 -0.787688 -1.101133 24 6 0 3.954492 -0.573915 0.498164 25 6 0 -2.799898 3.644692 -0.422063 26 6 0 5.152634 -0.726725 1.207154 27 6 0 3.991143 -0.017085 -0.786142 28 6 0 6.358190 -0.324424 0.655386 29 6 0 5.191274 0.386718 -1.349534 30 6 0 6.380407 0.235385 -0.627546 31 6 0 7.626694 0.651761 -1.204670 32 1 0 -1.529846 -1.997156 1.062298 33 1 0 -0.314026 1.082032 1.108778 34 1 0 -1.736523 0.429520 1.952984 35 1 0 -0.160769 -2.178939 -1.666563 36 1 0 -1.815339 -2.714746 -1.307427 37 1 0 -0.436307 -3.526759 -0.545856 38 1 0 -1.013350 1.183836 -1.365602 39 1 0 -2.758269 0.035192 -2.532150 40 1 0 -5.982869 -1.277151 0.984394 41 1 0 -5.163857 -0.271740 -3.113459 42 1 0 -3.614365 2.120768 2.212614 43 1 0 3.102980 -1.306449 3.217971 44 1 0 -2.867323 4.390602 -1.200764 45 1 0 5.153026 -1.174158 2.194776 46 1 0 3.064961 0.097355 -1.336563 47 1 0 7.281094 -0.447547 1.210414 48 1 0 5.211020 0.819499 -2.343267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599509 4.266339 6.292764 0.000000 5 N 5.073833 3.507974 6.083203 2.957138 0.000000 6 N 2.560102 5.326279 8.705929 3.094876 4.811664 7 N 5.960379 4.644535 6.400454 2.824262 1.353484 8 N 7.159511 4.716053 5.975876 4.772975 2.188155 9 N 9.347888 12.814688 15.748735 9.487323 11.060638 10 C 3.850951 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372676 2.392383 3.829940 12 C 3.663079 2.941149 6.368440 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855123 14 C 3.920809 4.113504 6.398384 2.824423 5.019544 15 C 1.744963 4.151474 7.839284 3.014370 4.312153 16 C 5.234455 1.352176 3.588391 3.734436 3.370179 17 C 6.251622 3.613560 3.610532 2.746043 3.612311 18 C 2.534284 6.247418 9.963241 4.362909 5.657017 19 C 6.542920 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585643 21 C 5.943245 3.579000 5.813041 4.189302 1.340436 22 C 1.715500 6.006900 10.147414 5.111003 5.868550 23 C 7.498078 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622514 11.116113 5.149080 6.608055 25 C 7.097775 5.190472 6.301247 4.032666 2.089301 26 C 4.705410 8.724555 12.423110 6.530795 7.790342 27 C 4.969008 8.021641 11.040076 4.836445 6.611003 28 C 6.079410 9.992888 13.521962 7.446838 8.796384 29 C 6.287237 9.382880 12.256988 6.008542 7.766964 30 C 6.759308 10.289118 13.447377 7.223405 8.786674 31 C 8.190312 11.682042 14.707976 8.451896 10.025033 32 H 2.775149 2.359046 6.080666 3.304544 4.075625 33 H 3.333995 3.904390 7.419087 2.568972 2.075253 34 H 3.346765 2.317681 6.385986 3.352949 2.059646 35 H 4.388149 4.965053 6.944425 2.535067 5.202779 36 H 4.787434 3.922614 5.467324 3.117155 5.151433 37 H 3.827420 4.627286 7.092537 3.850670 5.928582 38 H 5.212753 4.584441 6.350310 0.972474 2.488640 39 H 6.458873 4.491709 4.493266 2.328813 3.846627 40 H 6.949302 2.570413 2.608444 5.836263 5.086039 41 H 8.353303 5.191075 2.597685 4.752874 5.390979 42 H 5.823635 3.155199 5.824951 4.845571 2.127998 43 H 2.452358 6.816064 11.106185 6.150552 6.684054 44 H 8.043684 6.192476 6.756520 4.633350 3.130160 45 H 4.439003 8.714945 12.667345 7.041116 8.082573 46 H 4.898492 7.388311 10.112008 3.882950 5.893210 47 H 6.779919 10.859151 14.518442 8.493552 9.732791 48 H 7.108313 9.846457 12.367446 6.149173 8.028187 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980653 2.254748 0.000000 9 N 7.612670 10.699669 12.769950 0.000000 10 C 3.203700 2.980869 4.424124 10.335178 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552055 2.430273 3.603374 10.355116 1.549004 13 C 4.652372 3.361871 4.203450 11.780947 1.536038 14 C 3.034613 5.407083 6.926121 10.128287 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509599 4.206078 4.390735 12.886545 2.574251 17 C 5.475980 3.643514 4.508991 12.168146 2.548477 18 C 1.379310 6.027474 7.803352 6.864806 4.411487 19 C 6.842473 5.100146 4.861001 14.184857 3.864185 20 C 6.815485 4.634045 4.966957 13.524317 3.842718 21 C 6.049923 2.199939 1.323682 12.302910 3.533973 22 C 2.314203 6.502479 7.985705 7.765996 4.791802 23 C 7.380762 5.253307 5.111293 14.450153 4.328392 24 C 2.458302 6.739503 8.670752 5.389313 5.516480 25 C 6.441065 1.321873 1.355381 11.804531 4.085039 26 C 3.736075 7.975136 9.822380 4.831795 6.819245 27 C 2.841588 6.463014 8.567653 4.832244 5.547724 28 C 4.873931 8.822151 10.749092 3.509358 7.912668 29 C 4.224172 7.477050 9.611387 3.509702 6.841987 30 C 5.069769 8.600989 10.653757 2.595168 7.923348 31 C 6.470883 9.732134 11.800544 1.160012 9.244877 32 H 3.327989 4.960924 5.978872 10.940285 2.140712 33 H 2.964872 2.720524 4.198850 9.370289 2.164795 34 H 3.992204 3.305066 3.917076 10.999679 2.197761 35 H 2.808719 5.334819 7.110636 9.347840 2.830129 36 H 4.068725 5.512472 6.830424 11.092185 2.771374 37 H 3.274935 6.411614 7.883670 10.194416 3.500355 38 H 3.769807 1.992222 4.082005 9.654127 1.934946 39 H 5.247359 3.538589 4.824849 11.464479 2.713655 40 H 7.577935 5.923276 5.389233 15.027892 4.725701 41 H 7.554950 5.217147 5.567843 13.930183 4.711450 42 H 6.376065 3.227751 2.152911 12.899042 3.925112 43 H 3.356780 7.350616 8.733162 7.730564 5.807938 44 H 7.162081 2.101104 2.150446 12.003051 4.923932 45 H 4.091015 8.431496 10.132232 5.633758 7.126286 46 H 2.472866 5.647940 7.818972 5.649815 4.745275 47 H 5.836530 9.803136 11.670661 3.492224 8.900453 48 H 4.856594 7.561723 9.750230 3.492463 7.155086 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836897 4.492094 17 C 3.567529 3.638138 1.394850 3.628836 4.912951 18 C 3.672840 4.412569 5.890418 4.293327 2.217687 19 C 4.447604 4.387823 2.448954 4.860076 5.831908 20 C 4.745066 4.797676 2.438531 4.689776 6.168929 21 C 4.829895 2.528359 3.456517 6.032865 5.414470 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193310 6.529553 24 C 4.941178 5.524729 7.021461 5.352910 3.586028 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160100 6.704155 8.326894 6.588555 4.722485 27 C 5.226343 5.711800 7.009537 5.442703 4.126749 28 C 7.354071 7.818009 9.424768 7.674230 5.972525 29 C 6.587742 6.982299 8.278092 6.710603 5.511432 30 C 7.538602 7.939877 9.404346 7.728046 6.302940 31 C 8.919309 9.263579 10.706114 9.042049 7.720026 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073245 35 H 2.167667 4.191981 3.541145 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224550 2.424405 2.713396 3.781110 3.754935 39 H 3.755495 3.879913 2.130492 3.635171 4.939398 40 H 5.160321 5.068084 3.424301 5.640290 6.474512 41 H 5.626252 5.705573 3.422498 5.392881 7.024643 42 H 4.988224 2.864107 3.753014 6.272143 5.569775 43 H 4.950271 5.422290 7.181832 5.813750 3.495925 44 H 6.467463 4.458351 4.880812 7.254571 7.021086 45 H 6.338477 6.921602 8.607568 6.861600 4.845858 46 H 4.583633 5.064742 6.148604 4.728556 3.726976 47 H 8.289279 8.743626 10.415967 8.629982 6.866000 48 H 7.054997 7.381900 8.513965 7.065286 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145799 6.840031 4.232418 4.778889 22 C 6.655881 7.280911 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900958 7.770102 1.475710 9.254446 9.142931 25 C 4.685396 4.171399 7.312130 5.296745 4.834333 26 C 9.124469 9.134622 2.509990 10.489722 10.501861 27 C 8.074403 7.529737 2.484105 9.380808 8.907817 28 C 10.313887 10.123487 3.780463 11.671815 11.503572 29 C 9.393268 8.695333 3.763726 10.681442 10.061746 30 C 10.435623 9.928698 4.269673 11.760283 11.305886 31 C 11.783398 11.148098 5.704806 13.093034 12.514813 32 H 2.751404 3.851864 4.310040 3.981761 4.822129 33 H 4.138311 4.472211 3.620798 5.461272 5.724145 34 H 2.923600 4.159665 4.700322 4.202384 5.157162 35 H 4.563391 3.834232 4.110421 5.585223 4.990110 36 H 3.374214 3.007345 5.356603 4.161296 3.855840 37 H 4.556244 4.632462 4.321518 5.524834 5.586083 38 H 3.997423 2.871702 4.913508 5.045310 4.186120 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414562 4.632639 7.091790 4.060823 5.146071 43 H 7.573215 8.317970 2.212405 8.918443 9.575402 44 H 5.569858 4.710406 8.037828 6.064805 5.264541 45 H 9.262243 9.535612 2.740300 10.628131 10.875714 46 H 7.297621 6.559055 2.673466 8.561847 7.928764 47 H 11.253147 11.158435 4.654718 12.618737 12.536239 48 H 9.718686 8.766111 4.630886 10.953001 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793277 8.844619 0.000000 24 C 7.844294 2.537824 9.783696 0.000000 25 C 2.091393 7.716387 5.337613 8.016560 0.000000 26 C 8.970020 3.031380 11.090906 1.400558 9.219891 27 C 7.913458 3.763512 9.722088 1.400302 7.723949 28 C 10.000723 4.411473 12.189547 2.421720 10.039191 29 C 9.061461 4.946474 10.952490 2.422072 8.679483 30 C 10.042839 5.207786 12.128154 2.794146 9.795080 31 C 11.274969 6.618959 13.399871 4.229301 10.875841 32 H 4.832794 4.220994 4.847032 5.694017 5.970495 33 H 3.238776 3.841956 6.110399 4.619010 3.884618 34 H 2.644441 4.520557 5.145934 5.959114 4.136297 35 H 6.343656 4.880915 5.734598 4.919098 6.513713 36 H 6.019737 5.791722 4.337016 6.413600 6.495820 37 H 6.910560 4.656834 5.955433 5.393364 7.551927 38 H 3.704338 5.656428 5.086935 5.589522 3.183996 39 H 4.594712 7.261950 3.369083 7.390194 4.181231 40 H 4.723387 8.516575 2.161418 9.974072 6.027767 41 H 5.582921 9.420942 2.144300 9.812208 5.307576 42 H 1.080323 6.936733 4.875455 8.215123 3.150750 43 H 7.627750 1.079889 9.814906 2.942623 8.521010 44 H 3.135670 8.553274 5.900992 8.606389 1.080418 45 H 9.185496 2.744348 11.344478 2.162237 9.660133 46 H 7.223653 4.025710 8.807939 2.146646 6.914946 47 H 10.900814 5.074524 13.184995 3.404342 11.001718 48 H 9.328912 5.884773 11.093799 3.405026 8.709050 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528163 8.391181 33 H 5.758963 4.830452 6.833897 6.069192 6.967572 34 H 7.025215 6.364623 8.232653 7.674818 8.519470 35 H 6.212844 4.763100 7.164321 5.943692 7.049503 36 H 7.669941 6.423733 8.739156 7.662472 8.737034 37 H 6.492264 5.654896 7.606780 6.901512 7.786397 38 H 6.949005 5.179086 7.790946 6.255638 7.490789 39 H 8.783239 6.971788 9.664343 8.044711 9.337183 40 H 11.151324 10.208010 12.382151 11.535907 12.559327 41 H 11.193958 9.449618 12.122893 10.524911 11.819770 42 H 9.272509 8.450248 10.385363 9.655832 10.560144 43 H 2.929257 4.299327 4.257653 5.299989 5.282687 44 H 9.813501 8.163220 10.525533 8.999678 10.154551 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282041 3.310857 0.000000 34 H 9.883825 2.593220 1.778188 0.000000 35 H 8.298842 3.058448 4.284850 4.731615 0.000000 36 H 10.024765 2.492396 4.744208 4.530220 1.775857 37 H 9.105275 2.474202 4.898339 4.856635 1.774408 38 H 8.657907 4.034870 2.573319 3.479222 3.482201 39 H 10.487603 4.308076 4.508498 4.616913 3.521167 40 H 13.918797 4.511528 6.141416 4.677857 6.460468 41 H 12.965127 5.798279 6.571213 6.156885 5.546332 42 H 11.840490 4.756652 3.631757 2.540476 6.742612 43 H 6.622562 5.156266 4.672201 5.294768 5.939021 44 H 11.140168 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827929 6.013190 7.077862 6.644994 46 H 4.597191 5.590506 4.285655 5.829726 3.961786 47 H 2.675920 8.947395 7.748276 9.090548 8.164315 48 H 2.675821 8.060441 6.520098 8.177911 6.189078 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154555 4.693012 2.392689 0.000000 40 H 4.968644 6.177925 6.022878 4.948371 0.000000 41 H 4.521350 6.287882 4.732908 2.493789 4.298143 42 H 6.245748 7.042994 4.521808 5.253124 4.320207 43 H 6.830255 5.623409 6.644910 8.319743 9.356408 44 H 7.183593 8.308029 3.707794 4.555664 6.826783 45 H 7.949651 6.654805 7.500708 9.294888 11.201955 46 H 5.632592 5.100813 4.220652 5.945023 9.441363 47 H 9.706946 8.492602 8.837141 10.725140 13.291803 48 H 7.933069 7.349350 6.311209 8.010018 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040867 0.000000 43 H 10.464140 7.607843 0.000000 44 H 5.538042 4.166697 9.360882 0.000000 45 H 11.637431 9.366109 2.295020 10.335485 0.000000 46 H 8.426568 7.829703 4.766119 7.324098 4.295011 47 H 13.175871 11.238846 4.714301 11.498340 2.454711 48 H 10.460501 10.016825 6.315921 8.906049 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559056754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137911757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1608 722. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000588 -0.000003546 -0.000002348 2 9 0.000000406 -0.000002327 -0.000000395 3 9 -0.000000322 0.000002043 0.000000505 4 8 -0.000000270 0.000001713 0.000000631 5 7 0.000000341 -0.000000890 0.000003198 6 7 0.000000144 -0.000000397 -0.000001701 7 7 -0.000000028 0.000000687 0.000004234 8 7 0.000000200 -0.000000724 0.000005787 9 7 -0.000000267 0.000001960 -0.000000657 10 6 0.000000005 0.000000216 0.000000156 11 6 0.000000033 -0.000000414 -0.000001817 12 6 0.000000270 -0.000001358 0.000001574 13 6 -0.000000059 0.000000707 0.000000229 14 6 -0.000000277 0.000001168 -0.000003131 15 6 0.000000090 -0.000001277 -0.000001815 16 6 0.000000047 -0.000000608 0.000000101 17 6 -0.000000476 0.000002471 0.000000541 18 6 0.000000294 -0.000001568 -0.000001785 19 6 0.000000002 -0.000000184 0.000000009 20 6 -0.000000531 0.000002936 0.000000742 21 6 0.000000295 -0.000001675 0.000004336 22 6 0.000000524 -0.000003268 -0.000002264 23 6 -0.000000260 0.000001624 0.000000379 24 6 0.000000073 -0.000000818 -0.000001581 25 6 0.000000112 0.000000468 0.000005695 26 6 0.000000248 -0.000001760 -0.000002071 27 6 -0.000000178 0.000000861 -0.000000848 28 6 0.000000167 -0.000001037 -0.000001889 29 6 -0.000000217 0.000001579 -0.000000583 30 6 -0.000000010 0.000000654 -0.000001145 31 6 -0.000000529 0.000001288 -0.000000696 32 1 0.000000192 -0.000001417 -0.000002195 33 1 0.000000304 -0.000001515 0.000001644 34 1 0.000000478 -0.000002629 0.000001134 35 1 -0.000000447 0.000002220 -0.000002776 36 1 -0.000000389 0.000001778 -0.000003097 37 1 -0.000000226 0.000000716 -0.000004513 38 1 -0.000000289 0.000001823 0.000001973 39 1 -0.000000593 0.000003468 0.000000832 40 1 0.000000215 -0.000001198 -0.000000174 41 1 -0.000000734 0.000004312 0.000000998 42 1 0.000000582 -0.000002922 0.000003862 43 1 0.000000722 -0.000004449 -0.000002387 44 1 -0.000000156 0.000001670 0.000006708 45 1 0.000000494 -0.000003101 -0.000002673 46 1 -0.000000303 0.000001650 -0.000000494 47 1 0.000000266 -0.000001854 -0.000002202 48 1 -0.000000534 0.000002924 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000061 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 92 153 DE= 1.64D-11 DEPred=-9.34D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00315 0.00422 0.00480 0.00622 0.00732 Eigenvalues --- 0.00836 0.00949 0.01374 0.01540 0.01682 Eigenvalues --- 0.01762 0.01876 0.01967 0.02101 0.02107 Eigenvalues --- 0.02150 0.02166 0.02190 0.02200 0.02204 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02323 0.02413 0.02504 Eigenvalues --- 0.02525 0.02715 0.03261 0.03734 0.03976 Eigenvalues --- 0.05048 0.05329 0.05402 0.05565 0.05616 Eigenvalues --- 0.05699 0.06097 0.06454 0.06576 0.07305 Eigenvalues --- 0.07873 0.08180 0.08656 0.09349 0.12303 Eigenvalues --- 0.14665 0.15438 0.15743 0.15937 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16026 Eigenvalues --- 0.16052 0.16132 0.16201 0.16608 0.17182 Eigenvalues --- 0.18058 0.19921 0.21881 0.21993 0.22295 Eigenvalues --- 0.22838 0.23104 0.23383 0.24100 0.24283 Eigenvalues --- 0.24567 0.24858 0.24931 0.25039 0.25469 Eigenvalues --- 0.25587 0.25868 0.26222 0.26978 0.28054 Eigenvalues --- 0.29036 0.29228 0.29965 0.31333 0.32363 Eigenvalues --- 0.32665 0.33109 0.34132 0.34514 0.34540 Eigenvalues --- 0.34626 0.34676 0.34800 0.35164 0.35179 Eigenvalues --- 0.35490 0.35498 0.35528 0.35636 0.35694 Eigenvalues --- 0.35805 0.35895 0.36020 0.36084 0.36307 Eigenvalues --- 0.36627 0.40998 0.41839 0.42322 0.42718 Eigenvalues --- 0.43119 0.43573 0.44784 0.45993 0.46508 Eigenvalues --- 0.46886 0.47265 0.47636 0.47807 0.48121 Eigenvalues --- 0.48573 0.49034 0.50194 0.50483 0.52356 Eigenvalues --- 0.53405 0.53535 0.55625 0.56624 0.62122 Eigenvalues --- 0.64847 0.66263 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.05845818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15038741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 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2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03749 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.475740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763645 -1.700270 2.596328 2 9 0 -3.549665 -1.002009 1.765910 3 9 0 -6.991684 -0.957352 -1.399746 4 8 0 -0.814808 0.237198 -1.265026 5 7 0 -2.120119 2.019276 0.700942 6 7 0 1.556026 -1.052315 0.249754 7 7 0 -1.849536 2.725944 -0.421254 8 7 0 -3.659748 3.572186 0.623208 9 7 0 8.633992 0.988737 -1.670979 10 6 0 -1.514324 -0.222071 -0.134156 11 6 0 -0.878576 -1.580382 0.289267 12 6 0 -1.368066 0.817733 1.004629 13 6 0 -2.998790 -0.433050 -0.467717 14 6 0 -0.819052 -2.561663 -0.885895 15 6 0 0.489753 -1.407736 0.898005 16 6 0 -3.943013 -0.807275 0.486951 17 6 0 -3.470912 -0.246516 -1.766914 18 6 0 2.659375 -0.983852 1.074636 19 6 0 -5.286034 -0.989787 0.207508 20 6 0 -4.810004 -0.418951 -2.100426 21 6 0 -3.204879 2.529806 1.300462 22 6 0 2.418031 -1.299650 2.383134 23 6 0 -5.695229 -0.787690 -1.101155 24 6 0 3.954499 -0.573914 0.498160 25 6 0 -2.799929 3.644693 -0.422026 26 6 0 5.152635 -0.726672 1.207174 27 6 0 3.991160 -0.017152 -0.786176 28 6 0 6.358193 -0.324386 0.655399 29 6 0 5.191294 0.386635 -1.349573 30 6 0 6.380419 0.235354 -0.627563 31 6 0 7.626708 0.651713 -1.204693 32 1 0 -1.529839 -1.997152 1.062294 33 1 0 -0.314044 1.082040 1.108808 34 1 0 -1.736540 0.429510 1.953000 35 1 0 -0.160759 -2.178909 -1.666567 36 1 0 -1.815327 -2.714724 -1.307437 37 1 0 -0.436294 -3.526739 -0.545870 38 1 0 -1.013353 1.183864 -1.365575 39 1 0 -2.758259 0.035229 -2.532144 40 1 0 -5.982870 -1.277185 0.984363 41 1 0 -5.163842 -0.271710 -3.113471 42 1 0 -3.614404 2.120733 2.212628 43 1 0 3.102981 -1.306422 3.217975 44 1 0 -2.867356 4.390609 -1.200720 45 1 0 5.153021 -1.174050 2.194820 46 1 0 3.064985 0.097247 -1.336614 47 1 0 7.281091 -0.447468 1.210445 48 1 0 5.211047 0.819362 -2.343330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599495 4.266339 6.292766 0.000000 5 N 5.073816 3.507980 6.083202 2.957138 0.000000 6 N 2.560102 5.326287 8.705930 3.094877 4.811682 7 N 5.960360 4.644541 6.400453 2.824264 1.353484 8 N 7.159497 4.716052 5.975857 4.772971 2.188156 9 N 9.347890 12.814709 15.748733 9.487331 11.060693 10 C 3.850942 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106397 6.372677 2.392382 3.829941 12 C 3.663064 2.941153 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920817 4.113494 6.398378 2.824426 5.019545 15 C 1.744963 4.151478 7.839286 3.014364 4.312155 16 C 5.234457 1.352176 3.588390 3.734437 3.370182 17 C 6.251620 3.613560 3.610532 2.746044 3.612308 18 C 2.534284 6.247428 9.963243 4.362904 5.657030 19 C 6.542925 2.333184 2.343834 4.864742 4.395561 20 C 7.400462 4.108158 2.353839 4.134007 4.585640 21 C 5.943231 3.578999 5.813027 4.189298 1.340437 22 C 1.715500 6.006908 10.147418 5.110991 5.868547 23 C 7.498082 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622528 11.116115 5.149080 6.608082 25 C 7.097757 5.190473 6.301236 4.032664 2.089301 26 C 4.705409 8.724564 12.423112 6.530788 7.790343 27 C 4.969011 8.021666 11.040078 4.836458 6.611074 28 C 6.079410 9.992900 13.521963 7.446835 8.796397 29 C 6.287240 9.382906 12.256989 6.008556 7.767039 30 C 6.759310 10.289137 13.447378 7.223411 8.786720 31 C 8.190313 11.682063 14.707975 8.451903 10.025084 32 H 2.775152 2.359042 6.080672 3.304544 4.075623 33 H 3.333973 3.904393 7.419087 2.568971 2.075253 34 H 3.346753 2.317686 6.385987 3.352949 2.059646 35 H 4.388154 4.965045 6.944418 2.535072 5.202783 36 H 4.787442 3.922598 5.467316 3.117159 5.151431 37 H 3.827434 4.627274 7.092531 3.850673 5.928582 38 H 5.212737 4.584443 6.350308 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328815 3.846623 40 H 6.949309 2.570414 2.608443 5.836264 5.086043 41 H 8.353304 5.191075 2.597685 4.752875 5.390974 42 H 5.823625 3.155197 5.824936 4.845567 2.127998 43 H 2.452357 6.816073 11.106190 6.150539 6.684048 44 H 8.043666 6.192477 6.756507 4.633348 3.130160 45 H 4.439002 8.714946 12.667349 7.041104 8.082547 46 H 4.898496 7.388342 10.112010 3.882976 5.893312 47 H 6.779918 10.859158 14.518443 8.493545 9.732788 48 H 7.108317 9.846488 12.367446 6.149194 8.028287 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980671 2.254749 0.000000 9 N 7.612668 10.699723 12.770025 0.000000 10 C 3.203707 2.980869 4.424119 10.335192 0.000000 11 C 2.491527 4.471247 5.864758 10.046487 1.558355 12 C 3.552074 2.430273 3.603373 10.355158 1.549004 13 C 4.652376 3.361871 4.203438 11.780956 1.536038 14 C 3.034605 5.407085 6.926113 10.128265 2.553861 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509604 4.206081 4.390727 12.886559 2.574252 17 C 5.475981 3.643511 4.508972 12.168145 2.548477 18 C 1.379310 6.027483 7.803370 6.864806 4.411491 19 C 6.842477 5.100149 4.860989 14.184866 3.864185 20 C 6.815485 4.634042 4.966935 13.524313 3.842719 21 C 6.049942 2.199939 1.323682 12.302977 3.533969 22 C 2.314203 6.502471 7.985707 7.765998 4.791799 23 C 7.380764 5.253307 5.111275 14.450154 4.328392 24 C 2.458302 6.739527 8.670787 5.389313 5.516488 25 C 6.441081 1.321873 1.355382 11.804599 4.085036 26 C 3.736079 7.975132 9.822386 4.831795 6.819246 27 C 2.841582 6.463086 8.567736 4.832244 5.547745 28 C 4.873934 8.822160 10.749113 3.509357 7.912672 29 C 4.224168 7.477127 9.611479 3.509701 6.842008 30 C 5.069768 8.601033 10.653817 2.595168 7.923361 31 C 6.470882 9.732185 11.800613 1.160012 9.244891 32 H 3.327988 4.960923 5.978865 10.940283 2.140712 33 H 2.964896 2.720524 4.198853 9.370340 2.164795 34 H 3.992223 3.305066 3.917076 10.999723 2.197762 35 H 2.808710 5.334825 7.110632 9.347815 2.830131 36 H 4.068719 5.512472 6.830411 11.092163 2.771373 37 H 3.274924 6.411616 7.883662 10.194385 3.500355 38 H 3.769814 1.992223 4.082003 9.654150 1.934946 39 H 5.247358 3.538584 4.824831 11.464474 2.713656 40 H 7.577940 5.923280 5.389224 15.027905 4.725702 41 H 7.554949 5.217142 5.567818 13.930173 4.711450 42 H 6.376085 3.227751 2.152911 12.899110 3.925107 43 H 3.356780 7.350605 8.733162 7.730570 5.807934 44 H 7.162095 2.101103 2.150446 12.003120 4.923929 45 H 4.091023 8.431465 10.132206 5.633757 7.126280 46 H 2.472855 5.648048 7.819087 5.649814 4.745306 47 H 5.836534 9.803129 11.670664 3.492225 8.900453 48 H 4.856588 7.561830 9.750353 3.492463 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166630 3.088526 1.393914 3.836889 4.492097 17 C 3.567531 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412583 5.890421 4.293323 2.217687 19 C 4.447603 4.387825 2.448954 4.860067 5.831911 20 C 4.745068 4.797675 2.438531 4.689776 6.168931 21 C 4.829891 2.528358 3.456507 6.032859 5.414473 22 C 3.915445 4.551715 6.182256 4.770528 2.436298 23 C 5.075606 5.073070 2.792453 5.193305 6.529555 24 C 4.941178 5.524753 7.021466 5.352901 3.586029 25 C 5.612392 3.475239 4.082845 6.531302 6.171834 26 C 6.160104 6.704159 8.326895 6.588564 4.722489 27 C 5.226337 5.711858 7.009550 5.442667 4.126747 28 C 7.354074 7.818022 9.424771 7.674232 5.972528 29 C 6.587737 6.982358 8.278105 6.710568 5.511430 30 C 7.538600 7.939914 9.404354 7.728029 6.302940 31 C 8.919307 9.263619 10.706122 9.042029 7.720026 32 H 1.093349 2.820119 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863067 4.224716 3.073251 35 H 2.167668 4.191986 3.541142 1.090550 2.755885 36 H 2.171105 4.245461 2.704025 1.092561 3.447548 37 H 2.163648 4.706026 4.017885 1.092470 2.726263 38 H 3.224550 2.424405 2.713395 3.781113 3.754932 39 H 3.755498 3.879911 2.130493 3.635176 4.939398 40 H 5.160320 5.068087 3.424301 5.640281 6.474516 41 H 5.626255 5.705571 3.422498 5.392882 7.024644 42 H 4.988219 2.864107 3.753004 6.272134 5.569779 43 H 4.950271 5.422287 7.181832 5.813753 3.495924 44 H 6.467461 4.458350 4.880805 7.254568 7.021085 45 H 6.338486 6.921584 8.607566 6.861627 4.845865 46 H 4.583623 5.064825 6.148622 4.728498 3.726971 47 H 8.289284 8.743627 10.415967 8.629993 6.866003 48 H 7.054988 7.381976 8.513982 7.065235 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383873 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513225 4.145785 6.840049 4.232409 4.778873 22 C 6.655886 7.280909 1.367531 8.011366 8.551165 23 C 2.364894 2.384049 8.635505 1.385959 1.384966 24 C 7.900968 7.770102 1.475710 9.254453 9.142931 25 C 4.685392 4.171385 7.312143 5.296739 4.834318 26 C 9.124474 9.134621 2.509990 10.489727 10.501860 27 C 8.074420 7.529739 2.484106 9.380819 8.907816 28 C 10.313894 10.123485 3.780464 11.671820 11.503570 29 C 9.393285 8.695335 3.763727 10.681453 10.061745 30 C 10.435635 9.928698 4.269674 11.760291 11.305884 31 C 11.783410 11.148097 5.704806 13.093042 12.514810 32 H 2.751406 3.851871 4.310040 3.981764 4.822136 33 H 4.138313 4.472209 3.620814 5.461273 5.724143 34 H 2.923604 4.159666 4.700339 4.202387 5.157163 35 H 4.563384 3.834231 4.110415 5.585215 4.990107 36 H 3.374202 3.007345 5.356599 4.161283 3.855839 37 H 4.556235 4.632463 4.321513 5.524824 5.586083 38 H 3.997424 2.871699 4.913507 5.045310 4.186117 39 H 3.350880 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414554 4.632625 7.091811 4.060812 5.146056 43 H 7.573220 8.317967 2.212405 8.918450 9.575402 44 H 5.569854 4.710392 8.037838 6.064799 5.264525 45 H 9.262244 9.535610 2.740302 10.628134 10.875715 46 H 7.297642 6.559060 2.673466 8.561862 7.928765 47 H 11.253151 11.158432 4.654719 12.618741 12.536238 48 H 9.718707 8.766115 4.630887 10.953015 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793264 8.844623 0.000000 24 C 7.844328 2.537825 9.783699 0.000000 25 C 2.091393 7.716382 5.337602 8.016589 0.000000 26 C 8.970027 3.031377 11.090908 1.400558 9.219891 27 C 7.913535 3.763517 9.722092 1.400302 7.724028 28 C 10.000744 4.411472 12.189549 2.421720 10.039205 29 C 9.061545 4.946479 10.952494 2.422072 8.679570 30 C 10.042895 5.207788 12.128156 2.794147 9.795133 31 C 11.275031 6.618961 13.399873 4.229301 10.875903 32 H 4.832787 4.220996 4.847038 5.694017 5.970490 33 H 3.238779 3.841950 6.110399 4.619040 3.884620 34 H 2.644441 4.520560 5.145936 5.959140 4.136297 35 H 6.343653 4.880915 5.734592 4.919085 6.513713 36 H 6.019725 5.791724 4.337009 6.413591 6.495812 37 H 6.910553 4.656840 5.955428 5.393351 7.551923 38 H 3.704335 5.656417 5.086934 5.589531 3.183995 39 H 4.594699 7.261944 3.369082 7.390191 4.181216 40 H 4.723381 8.516584 2.161418 9.974081 6.027763 41 H 5.582905 9.420940 2.144300 9.812204 5.307558 42 H 1.080323 6.936740 4.875440 8.215158 3.150750 43 H 7.627752 1.079889 9.814910 2.942625 8.521003 44 H 3.135670 8.553267 5.900980 8.606416 1.080418 45 H 9.185473 2.744341 11.344480 2.162237 9.660102 46 H 7.223760 4.025717 8.807945 2.146646 6.915060 47 H 10.900818 5.074521 13.184996 3.404343 11.001714 48 H 9.329023 5.884779 11.093803 3.405026 8.709171 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803717 6.149689 8.073708 7.528159 8.391179 33 H 5.758965 4.830525 6.833912 6.069264 6.967617 34 H 7.025222 6.364679 8.232668 7.674876 8.519509 35 H 6.212852 4.763057 7.164322 5.943649 7.049483 36 H 7.669949 6.423699 8.739157 7.662437 8.737016 37 H 6.492277 5.654847 7.606784 6.901462 7.786373 38 H 6.948999 5.179121 7.790946 6.255675 7.490808 39 H 8.783235 6.971787 9.664339 8.044709 9.337179 40 H 11.151331 10.208025 12.382160 11.535922 12.559339 41 H 11.193955 9.449612 12.122888 10.524903 11.819764 42 H 9.272519 8.450325 10.385387 9.655915 10.560200 43 H 2.929251 4.299337 4.257651 5.299999 5.282692 44 H 9.813499 8.163299 10.525545 8.999767 10.154604 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282090 3.310853 0.000000 34 H 9.883867 2.593216 1.778188 0.000000 35 H 8.298819 3.058448 4.284856 4.731618 0.000000 36 H 10.024744 2.492396 4.744208 4.530217 1.775857 37 H 9.105247 2.474201 4.898341 4.856634 1.774408 38 H 8.657929 4.034869 2.573319 3.479223 3.482206 39 H 10.487598 4.308083 4.508496 4.616913 3.521170 40 H 13.918809 4.511531 6.141419 4.677861 6.460458 41 H 12.965119 5.798287 6.571211 6.156885 5.546330 42 H 11.840553 4.756643 3.631760 2.540476 6.742607 43 H 6.622567 5.156267 4.672193 5.294769 5.939021 44 H 11.140230 6.907509 4.774930 5.187968 7.120482 45 H 4.583583 6.827937 6.013165 7.077848 6.645021 46 H 4.597190 5.590499 4.285760 5.829803 3.961714 47 H 2.675920 8.947400 7.748277 9.090553 8.164325 48 H 2.675821 8.060433 6.520191 8.177984 6.189018 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816086 0.000000 39 H 3.154563 4.693018 2.392685 0.000000 40 H 4.968629 6.177913 6.022879 4.948371 0.000000 41 H 4.521352 6.287884 4.732905 2.493788 4.298142 42 H 6.245733 7.042985 4.521806 5.253111 4.320199 43 H 6.830258 5.623415 6.644897 8.319737 9.356418 44 H 7.183586 8.308026 3.707792 4.555648 6.826779 45 H 7.949677 6.654845 7.500689 9.294885 11.201960 46 H 5.632537 5.100735 4.220712 5.945023 9.441381 47 H 9.706956 8.492619 8.837133 10.725135 13.291810 48 H 7.933019 7.349280 6.311262 8.010016 11.864773 41 42 43 44 45 41 H 0.000000 42 H 6.040850 0.000000 43 H 10.464138 7.607850 0.000000 44 H 5.538021 4.166697 9.360873 0.000000 45 H 11.637432 9.366090 2.295001 10.335452 0.000000 46 H 8.426561 7.829805 4.766131 7.324212 4.295011 47 H 13.175867 11.238854 4.714295 11.498334 2.454709 48 H 10.460491 10.016931 6.315934 8.906175 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553908888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132763761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3165 2913. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000507 -0.000003499 -0.000002335 2 9 0.000000411 -0.000002311 -0.000000276 3 9 -0.000000461 0.000002049 0.000000441 4 8 -0.000000431 0.000001744 0.000000663 5 7 -0.000000177 -0.000000999 0.000003464 6 7 -0.000000208 -0.000000576 -0.000001503 7 7 -0.000000047 0.000000430 0.000004193 8 7 0.000000509 -0.000000929 0.000005726 9 7 -0.000000613 0.000001870 -0.000000494 10 6 -0.000000042 0.000000115 0.000000255 11 6 0.000000010 -0.000000296 -0.000001781 12 6 0.000000393 -0.000001397 0.000001402 13 6 -0.000000223 0.000000648 0.000000456 14 6 -0.000000287 0.000001208 -0.000003104 15 6 0.000000416 -0.000001198 -0.000002115 16 6 0.000000442 -0.000000426 -0.000000281 17 6 -0.000000437 0.000002480 0.000000600 18 6 0.000000317 -0.000001444 -0.000001763 19 6 -0.000000215 -0.000000160 -0.000000143 20 6 -0.000000382 0.000002938 0.000000631 21 6 0.000000596 -0.000001680 0.000004323 22 6 0.000000556 -0.000003403 -0.000002213 23 6 -0.000000178 0.000001559 0.000000717 24 6 0.000000145 -0.000000852 -0.000001642 25 6 -0.000000057 0.000000893 0.000005644 26 6 0.000000250 -0.000001809 -0.000002188 27 6 -0.000000180 0.000000958 -0.000000794 28 6 0.000000041 -0.000001127 -0.000001872 29 6 -0.000000390 0.000001595 -0.000000566 30 6 -0.000000278 0.000000552 -0.000000948 31 6 0.000000290 0.000001559 -0.000001088 32 1 0.000000187 -0.000001465 -0.000002147 33 1 0.000000325 -0.000001475 0.000001675 34 1 0.000000440 -0.000002595 0.000001087 35 1 -0.000000466 0.000002202 -0.000002757 36 1 -0.000000394 0.000001746 -0.000003117 37 1 -0.000000193 0.000000697 -0.000004556 38 1 -0.000000208 0.000001856 0.000001935 39 1 -0.000000606 0.000003437 0.000000820 40 1 0.000000253 -0.000001172 -0.000000140 41 1 -0.000000744 0.000004300 0.000000990 42 1 0.000000559 -0.000002905 0.000003793 43 1 0.000000780 -0.000004417 -0.000002371 44 1 -0.000000174 0.000001669 0.000006715 45 1 0.000000490 -0.000003186 -0.000002623 46 1 -0.000000326 0.000001693 -0.000000485 47 1 0.000000315 -0.000001888 -0.000002211 48 1 -0.000000514 0.000003012 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000068 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= 2.00D-11 DEPred=-3.48D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00315 0.00422 0.00480 0.00622 0.00732 Eigenvalues --- 0.00836 0.00949 0.01374 0.01540 0.01682 Eigenvalues --- 0.01762 0.01876 0.01967 0.02101 0.02107 Eigenvalues --- 0.02150 0.02166 0.02190 0.02200 0.02204 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02323 0.02413 0.02504 Eigenvalues --- 0.02525 0.02715 0.03261 0.03734 0.03976 Eigenvalues --- 0.05048 0.05329 0.05402 0.05565 0.05616 Eigenvalues --- 0.05699 0.06097 0.06454 0.06576 0.07305 Eigenvalues --- 0.07873 0.08180 0.08656 0.09349 0.12303 Eigenvalues --- 0.14665 0.15438 0.15743 0.15937 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16026 Eigenvalues --- 0.16052 0.16132 0.16201 0.16608 0.17182 Eigenvalues --- 0.18058 0.19921 0.21881 0.21993 0.22295 Eigenvalues --- 0.22838 0.23104 0.23383 0.24100 0.24283 Eigenvalues --- 0.24567 0.24858 0.24931 0.25039 0.25469 Eigenvalues --- 0.25587 0.25868 0.26222 0.26978 0.28054 Eigenvalues --- 0.29036 0.29228 0.29965 0.31333 0.32363 Eigenvalues --- 0.32665 0.33109 0.34132 0.34514 0.34540 Eigenvalues --- 0.34626 0.34676 0.34800 0.35164 0.35179 Eigenvalues --- 0.35490 0.35498 0.35528 0.35636 0.35694 Eigenvalues --- 0.35805 0.35895 0.36020 0.36084 0.36307 Eigenvalues --- 0.36627 0.40998 0.41839 0.42322 0.42718 Eigenvalues --- 0.43119 0.43573 0.44784 0.45993 0.46508 Eigenvalues --- 0.46886 0.47265 0.47636 0.47807 0.48121 Eigenvalues --- 0.48573 0.49034 0.50194 0.50483 0.52356 Eigenvalues --- 0.53405 0.53535 0.55625 0.56624 0.62122 Eigenvalues --- 0.64847 0.66263 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.38323503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15038739D-03 Quartic linear search produced a step of -0.71706. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 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2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.006388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700282 2.596328 2 9 0 -3.549658 -1.002000 1.765917 3 9 0 -6.991691 -0.957353 -1.399725 4 8 0 -0.814812 0.237180 -1.265040 5 7 0 -2.120108 2.019276 0.700920 6 7 0 1.556023 -1.052319 0.249755 7 7 0 -1.849526 2.725933 -0.421283 8 7 0 -3.659719 3.572203 0.623189 9 7 0 8.633984 0.988767 -1.670962 10 6 0 -1.514323 -0.222079 -0.134163 11 6 0 -0.878579 -1.580390 0.289268 12 6 0 -1.368059 0.817731 1.004614 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819058 -2.561677 -0.885889 15 6 0 0.489750 -1.407744 0.898005 16 6 0 -3.943011 -0.807272 0.486958 17 6 0 -3.470918 -0.246529 -1.766913 18 6 0 2.659371 -0.983856 1.074638 19 6 0 -5.286035 -0.989783 0.207522 20 6 0 -4.810012 -0.418962 -2.100417 21 6 0 -3.204857 2.529822 1.300446 22 6 0 2.418028 -1.299657 2.383135 23 6 0 -5.695234 -0.787693 -1.101140 24 6 0 3.954495 -0.573912 0.498164 25 6 0 -2.799908 3.644694 -0.422052 26 6 0 5.152635 -0.726714 1.207158 27 6 0 3.991148 -0.017098 -0.786150 28 6 0 6.358192 -0.324421 0.655387 29 6 0 5.191281 0.386697 -1.349544 30 6 0 6.380412 0.235372 -0.627552 31 6 0 7.626701 0.651738 -1.204679 32 1 0 -1.529843 -1.997153 1.062298 33 1 0 -0.314035 1.082036 1.108790 34 1 0 -1.736533 0.429517 1.952988 35 1 0 -0.160767 -2.178928 -1.666565 36 1 0 -1.815334 -2.714742 -1.307427 37 1 0 -0.436298 -3.526751 -0.545860 38 1 0 -1.013351 1.183846 -1.365592 39 1 0 -2.758268 0.035210 -2.532147 40 1 0 -5.982867 -1.277174 0.984382 41 1 0 -5.163854 -0.271726 -3.113461 42 1 0 -3.614379 2.120760 2.212618 43 1 0 3.102978 -1.306427 3.217975 44 1 0 -2.867333 4.390606 -1.200751 45 1 0 5.153025 -1.174134 2.194786 46 1 0 3.064968 0.097335 -1.336573 47 1 0 7.281095 -0.447537 1.210418 48 1 0 5.211030 0.819464 -2.343283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073825 3.507982 6.083203 2.957137 0.000000 6 N 2.560102 5.326279 8.705930 3.094878 4.811671 7 N 5.960369 4.644543 6.400455 2.824262 1.353484 8 N 7.159503 4.716065 5.975877 4.772974 2.188156 9 N 9.347889 12.814696 15.748736 9.487328 11.060663 10 C 3.850947 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106395 6.372677 2.392383 3.829940 12 C 3.663071 2.941153 6.368439 2.407167 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920813 4.113495 6.398381 2.824425 5.019544 15 C 1.744963 4.151472 7.839285 3.014369 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370183 17 C 6.251621 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247419 9.963242 4.362908 5.657021 19 C 6.542920 2.333184 2.343834 4.864742 4.395562 20 C 7.400461 4.108158 2.353839 4.134006 4.585639 21 C 5.943238 3.579011 5.813040 4.189301 1.340436 22 C 1.715500 6.006899 10.147414 5.110998 5.868547 23 C 7.498078 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622517 11.116114 5.149081 6.608065 25 C 7.097765 5.190482 6.301248 4.032665 2.089301 26 C 4.705410 8.724557 12.423111 6.530794 7.790348 27 C 4.969009 8.021648 11.040078 4.836450 6.611025 28 C 6.079410 9.992892 13.521963 7.446840 8.796395 29 C 6.287238 9.382888 12.256990 6.008548 7.766989 30 C 6.759309 10.289124 13.447379 7.223409 8.786694 31 C 8.190312 11.682049 14.707977 8.451901 10.025056 32 H 2.775150 2.359038 6.080668 3.304545 4.075624 33 H 3.333984 3.904392 7.419087 2.568973 2.075253 34 H 3.346760 2.317684 6.385983 3.352949 2.059646 35 H 4.388153 4.965045 6.944420 2.535068 5.202779 36 H 4.787437 3.922601 5.467321 3.117159 5.151433 37 H 3.827426 4.627276 7.092536 3.850671 5.928582 38 H 5.212745 4.584444 6.350311 0.972474 2.488639 39 H 6.458873 4.491710 4.493266 2.328814 3.846620 40 H 6.949301 2.570413 2.608444 5.836263 5.086044 41 H 8.353303 5.191075 2.597685 4.752875 5.390973 42 H 5.823630 3.155211 5.824949 4.845571 2.127998 43 H 2.452358 6.816063 11.106186 6.150547 6.684048 44 H 8.043674 6.192486 6.756522 4.633349 3.130160 45 H 4.439003 8.714944 12.667346 7.041114 8.082572 46 H 4.898493 7.388319 10.112010 3.882958 5.893237 47 H 6.779919 10.859153 14.518443 8.493552 9.732798 48 H 7.108314 9.846466 12.367448 6.149181 8.028219 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980660 2.254749 0.000000 9 N 7.612669 10.699693 12.769980 0.000000 10 C 3.203704 2.980869 4.424125 10.335185 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552063 2.430273 3.603374 10.355135 1.549004 13 C 4.652374 3.361871 4.203450 11.780952 1.536038 14 C 3.034610 5.407083 6.926121 10.128277 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547054 16 C 5.509600 4.206082 4.390742 12.886551 2.574251 17 C 5.475983 3.643510 4.508985 12.168148 2.548477 18 C 1.379310 6.027476 7.803357 6.864806 4.411488 19 C 6.842474 5.100151 4.861007 14.184861 3.864185 20 C 6.815486 4.634042 4.966951 13.524318 3.842719 21 C 6.049931 2.199939 1.323682 12.302937 3.533973 22 C 2.314203 6.502473 7.985702 7.765996 4.791800 23 C 7.380763 5.253308 5.111293 14.450155 4.328392 24 C 2.458302 6.739511 8.670763 5.389313 5.516484 25 C 6.441071 1.321873 1.355381 11.804559 4.085039 26 C 3.736075 7.975139 9.822387 4.831795 6.819247 27 C 2.841587 6.463035 8.567677 4.832244 5.547731 28 C 4.873931 8.822160 10.749105 3.509357 7.912671 29 C 4.224172 7.477075 9.611416 3.509701 6.841994 30 C 5.069768 8.601007 10.653780 2.595168 7.923354 31 C 6.470882 9.732156 11.800571 1.160012 9.244884 32 H 3.327988 4.960923 5.978872 10.940284 2.140712 33 H 2.964882 2.720524 4.198850 9.370313 2.164795 34 H 3.992213 3.305066 3.917076 10.999700 2.197761 35 H 2.808718 5.334819 7.110635 9.347832 2.830128 36 H 4.068724 5.512474 6.830424 11.092177 2.771375 37 H 3.274929 6.411614 7.883670 10.194399 3.500355 38 H 3.769810 1.992220 4.082004 9.654138 1.934946 39 H 5.247362 3.538581 4.824839 11.464480 2.713655 40 H 7.577935 5.923283 5.389242 15.027897 4.725701 41 H 7.554952 5.217141 5.567833 13.930183 4.711450 42 H 6.376074 3.227751 2.152911 12.899070 3.925113 43 H 3.356780 7.350607 8.733156 7.730566 5.807935 44 H 7.162086 2.101104 2.150446 12.003078 4.923932 45 H 4.091016 8.431492 10.132230 5.633757 7.126286 46 H 2.472865 5.647967 7.819002 5.649815 4.745284 47 H 5.836530 9.803142 11.670670 3.492225 8.900456 48 H 4.856593 7.561756 9.750267 3.492463 7.155096 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166628 3.088525 1.393913 3.836891 4.492093 17 C 3.567532 3.638135 1.394850 3.628840 4.912952 18 C 3.672840 4.412575 5.890419 4.293327 2.217687 19 C 4.447602 4.387824 2.448954 4.860070 5.831908 20 C 4.745068 4.797674 2.438531 4.689779 6.168931 21 C 4.829896 2.528359 3.456517 6.032865 5.414472 22 C 3.915445 4.551715 6.182255 4.770528 2.436298 23 C 5.075604 5.073069 2.792453 5.193308 6.529554 24 C 4.941178 5.524739 7.021463 5.352907 3.586028 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160100 6.704162 8.326895 6.588555 4.722486 27 C 5.226342 5.711819 7.009542 5.442694 4.126749 28 C 7.354071 7.818019 9.424771 7.674228 5.972526 29 C 6.587741 6.982320 8.278097 6.710593 5.511432 30 C 7.538601 7.939894 9.404350 7.728039 6.302940 31 C 8.919308 9.263597 10.706118 9.042041 7.720026 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863064 4.224716 3.073249 35 H 2.167668 4.191982 3.541142 1.090550 2.755887 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726261 38 H 3.224550 2.424404 2.713397 3.781112 3.754933 39 H 3.755499 3.879910 2.130493 3.635179 4.939401 40 H 5.160318 5.068086 3.424301 5.640283 6.474511 41 H 5.626255 5.705570 3.422498 5.392885 7.024645 42 H 4.988224 2.864107 3.753014 6.272143 5.569778 43 H 4.950271 5.422286 7.181831 5.813753 3.495924 44 H 6.467463 4.458351 4.880812 7.254572 7.021086 45 H 6.338478 6.921602 8.607568 6.861604 4.845859 46 H 4.583632 5.064766 6.148610 4.728543 3.726976 47 H 8.289280 8.743633 10.415969 8.629981 6.866000 48 H 7.054995 7.381925 8.513972 7.065272 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630838 6.796949 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513237 4.145794 6.840036 4.232423 4.778883 22 C 6.655881 7.280911 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770103 1.475710 9.254448 9.142932 25 C 4.685402 4.171393 7.312133 5.296750 4.834328 26 C 9.124471 9.134623 2.509990 10.489724 10.501862 27 C 8.074408 7.529739 2.484105 9.380811 8.907818 28 C 10.313889 10.123488 3.780463 11.671817 11.503573 29 C 9.393274 8.695336 3.763727 10.681446 10.061748 30 C 10.435627 9.928700 4.269674 11.760286 11.305887 31 C 11.783403 11.148100 5.704806 13.093038 12.514814 32 H 2.751402 3.851868 4.310040 3.981760 4.822132 33 H 4.138312 4.472210 3.620804 5.461272 5.724143 34 H 2.923600 4.159662 4.700330 4.202383 5.157159 35 H 4.563384 3.834232 4.110422 5.585216 4.990109 36 H 3.374206 3.007351 5.356602 4.161288 3.855844 37 H 4.556239 4.632467 4.321515 5.524829 5.586088 38 H 3.997425 2.871701 4.913506 5.045312 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414567 4.632634 7.091797 4.060827 5.146066 43 H 7.573215 8.317969 2.212405 8.918443 9.575401 44 H 5.569864 4.710400 8.037829 6.064811 5.264537 45 H 9.262243 9.535613 2.740301 10.628131 10.875715 46 H 7.297627 6.559058 2.673466 8.561851 7.928766 47 H 11.253149 11.158436 4.654718 12.618739 12.536240 48 H 9.718694 8.766114 4.630886 10.953006 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793277 8.844619 0.000000 24 C 7.844306 2.537824 9.783697 0.000000 25 C 2.091393 7.716381 5.337614 8.016570 0.000000 26 C 8.970028 3.031380 11.090907 1.400558 9.219895 27 C 7.913481 3.763513 9.722090 1.400302 7.723971 28 C 10.000736 4.411473 12.189548 2.421720 10.039200 29 C 9.061488 4.946475 10.952493 2.422072 8.679510 30 C 10.042861 5.207786 12.128156 2.794146 9.795100 31 C 11.274994 6.618959 13.399874 4.229301 10.875866 32 H 4.832793 4.220995 4.847034 5.694017 5.970494 33 H 3.238776 3.841950 6.110399 4.619023 3.884618 34 H 2.644441 4.520558 5.145931 5.959126 4.136297 35 H 6.343655 4.880919 5.734593 4.919096 6.513712 36 H 6.019736 5.791724 4.337014 6.413598 6.495821 37 H 6.910560 4.656837 5.955433 5.393357 7.551927 38 H 3.704337 5.656422 5.086937 5.589525 3.183995 39 H 4.594704 7.261949 3.369083 7.390196 4.181221 40 H 4.723395 8.516575 2.161418 9.974074 6.027775 41 H 5.582914 9.420942 2.144300 9.812208 5.307567 42 H 1.080323 6.936733 4.875453 8.215136 3.150750 43 H 7.627746 1.079889 9.814906 2.942623 8.521001 44 H 3.135670 8.553267 5.900993 8.606397 1.080418 45 H 9.185496 2.744347 11.344478 2.162237 9.660129 46 H 7.223681 4.025711 8.807942 2.146646 6.914975 47 H 10.900824 5.074524 13.184996 3.404342 11.001724 48 H 9.328946 5.884774 11.093802 3.405026 8.709086 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073705 7.528163 8.391180 33 H 5.758970 4.830475 6.833909 6.069218 6.967592 34 H 7.025224 6.364643 8.232665 7.674840 8.519488 35 H 6.212846 4.763091 7.164320 5.943681 7.049497 36 H 7.669941 6.423726 8.739154 7.662464 8.737028 37 H 6.492261 5.654881 7.606774 6.901494 7.786384 38 H 6.949005 5.179096 7.790948 6.255650 7.490797 39 H 8.783241 6.971790 9.664344 8.044714 9.337185 40 H 11.151325 10.208015 12.382154 11.535912 12.559331 41 H 11.193959 9.449618 12.122893 10.524911 11.819771 42 H 9.272518 8.450272 10.385377 9.655859 10.560166 43 H 2.929257 4.299329 4.257654 5.299991 5.282688 44 H 9.813504 8.163242 10.525542 8.999704 10.154571 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282063 3.310854 0.000000 34 H 9.883845 2.593218 1.778188 0.000000 35 H 8.298835 3.058448 4.284853 4.731616 0.000000 36 H 10.024758 2.492395 4.744209 4.530218 1.775857 37 H 9.105260 2.474203 4.898339 4.856635 1.774408 38 H 8.657917 4.034869 2.573320 3.479222 3.482202 39 H 10.487604 4.308081 4.508496 4.616910 3.521172 40 H 13.918801 4.511526 6.141417 4.677857 6.460459 41 H 12.965127 5.798284 6.571211 6.156881 5.546333 42 H 11.840516 4.756651 3.631757 2.540476 6.742611 43 H 6.622563 5.156267 4.672194 5.294768 5.939025 44 H 11.140192 6.907513 4.774929 5.187968 7.120481 45 H 4.583584 6.827930 6.013189 7.077866 6.645000 46 H 4.597191 5.590506 4.285685 5.829749 3.961771 47 H 2.675920 8.947395 7.748285 9.090558 8.164316 48 H 2.675821 8.060439 6.520130 8.177936 6.189063 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154568 4.693021 2.392687 0.000000 40 H 4.968634 6.177918 6.022881 4.948371 0.000000 41 H 4.521357 6.287889 4.732908 2.493789 4.298143 42 H 6.245746 7.042995 4.521807 5.253117 4.320214 43 H 6.830257 5.623412 6.644902 8.319742 9.356409 44 H 7.183595 8.308029 3.707793 4.555654 6.826792 45 H 7.949654 6.654809 7.500704 9.294889 11.201955 46 H 5.632581 5.100793 4.220668 5.945026 9.441368 47 H 9.706945 8.492598 8.837142 10.725141 13.291805 48 H 7.933057 7.349328 6.311225 8.010020 11.864762 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464139 7.607841 0.000000 44 H 5.538033 4.166697 9.360873 0.000000 45 H 11.637432 9.366111 2.295019 10.335480 0.000000 46 H 8.426568 7.829731 4.766120 7.324126 4.295011 47 H 13.175872 11.238857 4.714301 11.498345 2.454710 48 H 10.460501 10.016858 6.315924 8.906086 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555971910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134826997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2286 2030. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3087 1661. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000583 -0.000003437 -0.000002297 2 9 0.000000398 -0.000002289 -0.000000305 3 9 -0.000000359 0.000002051 0.000000499 4 8 -0.000000287 0.000001652 0.000000723 5 7 0.000000088 -0.000000867 0.000003572 6 7 -0.000000137 -0.000000475 -0.000001726 7 7 0.000000063 0.000000552 0.000004226 8 7 0.000000262 -0.000000932 0.000005914 9 7 -0.000000416 0.000001944 -0.000000585 10 6 -0.000000066 0.000000180 0.000000174 11 6 0.000000012 -0.000000451 -0.000001799 12 6 0.000000267 -0.000001386 0.000001529 13 6 -0.000000188 0.000000665 0.000000201 14 6 -0.000000300 0.000001234 -0.000003149 15 6 0.000000316 -0.000001150 -0.000001989 16 6 0.000000137 -0.000000538 -0.000000243 17 6 -0.000000342 0.000002451 0.000000745 18 6 0.000000080 -0.000001521 -0.000001862 19 6 0.000000085 -0.000000161 0.000000132 20 6 -0.000000436 0.000002941 0.000000669 21 6 0.000000433 -0.000001734 0.000004214 22 6 0.000000551 -0.000003462 -0.000002055 23 6 -0.000000358 0.000001598 0.000000434 24 6 0.000000232 -0.000000812 -0.000001575 25 6 -0.000000005 0.000000775 0.000005553 26 6 0.000000360 -0.000001766 -0.000001981 27 6 -0.000000170 0.000000891 -0.000001020 28 6 0.000000125 -0.000001102 -0.000001835 29 6 -0.000000283 0.000001619 -0.000000591 30 6 -0.000000164 0.000000632 -0.000001108 31 6 -0.000000190 0.000001376 -0.000000843 32 1 0.000000244 -0.000001436 -0.000002195 33 1 0.000000308 -0.000001499 0.000001648 34 1 0.000000510 -0.000002589 0.000001086 35 1 -0.000000453 0.000002195 -0.000002762 36 1 -0.000000351 0.000001781 -0.000003093 37 1 -0.000000230 0.000000711 -0.000004523 38 1 -0.000000271 0.000001821 0.000001935 39 1 -0.000000628 0.000003432 0.000000830 40 1 0.000000194 -0.000001186 -0.000000173 41 1 -0.000000760 0.000004301 0.000000961 42 1 0.000000639 -0.000002862 0.000003732 43 1 0.000000767 -0.000004449 -0.000002384 44 1 -0.000000150 0.000001681 0.000006688 45 1 0.000000469 -0.000003108 -0.000002675 46 1 -0.000000332 0.000001648 -0.000000482 47 1 0.000000286 -0.000001845 -0.000002193 48 1 -0.000000533 0.000002928 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006688 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000052 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 92 155 DE= -1.82D-11 DEPred=-2.01D-11 R= 9.07D-01 Trust test= 9.07D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00313 0.00428 0.00479 0.00621 0.00735 Eigenvalues --- 0.00839 0.00946 0.01366 0.01540 0.01683 Eigenvalues --- 0.01762 0.01877 0.01967 0.02101 0.02107 Eigenvalues --- 0.02150 0.02167 0.02190 0.02200 0.02204 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02324 0.02414 0.02504 Eigenvalues --- 0.02525 0.02715 0.03259 0.03739 0.03975 Eigenvalues --- 0.05048 0.05328 0.05405 0.05565 0.05616 Eigenvalues --- 0.05698 0.06100 0.06454 0.06577 0.07306 Eigenvalues --- 0.07872 0.08183 0.08655 0.09348 0.12302 Eigenvalues --- 0.14668 0.15438 0.15737 0.15935 0.15974 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16052 0.16132 0.16201 0.16597 0.17182 Eigenvalues --- 0.18054 0.19909 0.21928 0.21998 0.22291 Eigenvalues --- 0.22836 0.23113 0.23381 0.24099 0.24290 Eigenvalues --- 0.24561 0.24867 0.24929 0.25046 0.25474 Eigenvalues --- 0.25608 0.25874 0.26222 0.26977 0.28047 Eigenvalues --- 0.29030 0.29226 0.29969 0.31320 0.32362 Eigenvalues --- 0.32669 0.33103 0.34099 0.34514 0.34540 Eigenvalues --- 0.34639 0.34676 0.34811 0.35175 0.35207 Eigenvalues --- 0.35490 0.35498 0.35538 0.35636 0.35695 Eigenvalues --- 0.35813 0.35901 0.36030 0.36083 0.36308 Eigenvalues --- 0.36632 0.40984 0.41862 0.42325 0.42715 Eigenvalues --- 0.43144 0.43577 0.44801 0.45990 0.46515 Eigenvalues --- 0.46889 0.47231 0.47633 0.47799 0.48103 Eigenvalues --- 0.48555 0.49044 0.50269 0.50510 0.52355 Eigenvalues --- 0.53254 0.53518 0.55577 0.56597 0.62096 Eigenvalues --- 0.64795 0.66146 1.29446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.71832510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13189345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 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D102 0.02392 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.254734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700266 2.596330 2 9 0 -3.549667 -1.002005 1.765910 3 9 0 -6.991683 -0.957351 -1.399750 4 8 0 -0.814807 0.237198 -1.265025 5 7 0 -2.120120 2.019275 0.700944 6 7 0 1.556026 -1.052318 0.249754 7 7 0 -1.849536 2.725944 -0.421251 8 7 0 -3.659748 3.572185 0.623212 9 7 0 8.633992 0.988738 -1.670981 10 6 0 -1.514324 -0.222071 -0.134155 11 6 0 -0.878577 -1.580383 0.289268 12 6 0 -1.368066 0.817732 1.004631 13 6 0 -2.998789 -0.433050 -0.467718 14 6 0 -0.819053 -2.561663 -0.885894 15 6 0 0.489753 -1.407737 0.898005 16 6 0 -3.943014 -0.807273 0.486950 17 6 0 -3.470909 -0.246518 -1.766915 18 6 0 2.659375 -0.983853 1.074636 19 6 0 -5.286035 -0.989784 0.207506 20 6 0 -4.810001 -0.418953 -2.100428 21 6 0 -3.204881 2.529804 1.300464 22 6 0 2.418031 -1.299647 2.383135 23 6 0 -5.695228 -0.787689 -1.101158 24 6 0 3.954499 -0.573915 0.498159 25 6 0 -2.799929 3.644695 -0.422021 26 6 0 5.152634 -0.726671 1.207173 27 6 0 3.991160 -0.017155 -0.786178 28 6 0 6.358192 -0.324385 0.655398 29 6 0 5.191293 0.386633 -1.349575 30 6 0 6.380419 0.235354 -0.627564 31 6 0 7.626708 0.651713 -1.204695 32 1 0 -1.529840 -1.997152 1.062295 33 1 0 -0.314044 1.082040 1.108810 34 1 0 -1.736541 0.429508 1.953001 35 1 0 -0.160760 -2.178909 -1.666567 36 1 0 -1.815328 -2.714725 -1.307436 37 1 0 -0.436293 -3.526739 -0.545870 38 1 0 -1.013352 1.183864 -1.365573 39 1 0 -2.758255 0.035225 -2.532145 40 1 0 -5.982872 -1.277181 0.984360 41 1 0 -5.163838 -0.271713 -3.113474 42 1 0 -3.614406 2.120730 2.212629 43 1 0 3.102981 -1.306418 3.217975 44 1 0 -2.867354 4.390612 -1.200715 45 1 0 5.153020 -1.174047 2.194820 46 1 0 3.064984 0.097243 -1.336616 47 1 0 7.281090 -0.447465 1.210445 48 1 0 5.211047 0.819359 -2.343333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755894 4.676630 0.000000 4 O 4.599493 4.266339 6.292765 0.000000 5 N 5.073812 3.507976 6.083202 2.957139 0.000000 6 N 2.560102 5.326290 8.705930 3.094876 4.811684 7 N 5.960356 4.644537 6.400453 2.824266 1.353484 8 N 7.159493 4.716046 5.975857 4.772972 2.188156 9 N 9.347890 12.814711 15.748731 9.487329 11.060694 10 C 3.850941 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372678 2.392382 3.829940 12 C 3.663060 2.941151 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920818 4.113497 6.398377 2.824426 5.019545 15 C 1.744963 4.151481 7.839286 3.014363 4.312155 16 C 5.234458 1.352176 3.588390 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247431 9.963243 4.362902 5.657030 19 C 6.542926 2.333184 2.343834 4.864742 4.395559 20 C 7.400461 4.108158 2.353839 4.134006 4.585641 21 C 5.943227 3.578993 5.813027 4.189299 1.340437 22 C 1.715500 6.006911 10.147418 5.110988 5.868545 23 C 7.498082 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622530 11.116114 5.149078 6.608083 25 C 7.097753 5.190469 6.301237 4.032666 2.089301 26 C 4.705409 8.724566 12.423112 6.530786 7.790343 27 C 4.969011 8.021668 11.040076 4.836457 6.611076 28 C 6.079410 9.992902 13.521962 7.446833 8.796397 29 C 6.287240 9.382908 12.256987 6.008554 7.767040 30 C 6.759310 10.289139 13.447376 7.223409 8.786721 31 C 8.190313 11.682065 14.707973 8.451901 10.025085 32 H 2.775152 2.359045 6.080673 3.304544 4.075622 33 H 3.333969 3.904392 7.419087 2.568971 2.075253 34 H 3.346750 2.317685 6.385988 3.352949 2.059646 35 H 4.388155 4.965047 6.944416 2.535072 5.202783 36 H 4.787443 3.922600 5.467315 3.117160 5.151431 37 H 3.827437 4.627278 7.092531 3.850672 5.928582 38 H 5.212734 4.584442 6.350308 0.972474 2.488642 39 H 6.458867 4.491710 4.493266 2.328815 3.846626 40 H 6.949312 2.570414 2.608443 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752875 5.390977 42 H 5.823621 3.155190 5.824935 4.845567 2.127998 43 H 2.452357 6.816076 11.106191 6.150537 6.684045 44 H 8.043662 6.192474 6.756509 4.633350 3.130160 45 H 4.439002 8.714949 12.667348 7.041102 8.082546 46 H 4.898496 7.388344 10.112008 3.882975 5.893315 47 H 6.779918 10.859160 14.518442 8.493543 9.732787 48 H 7.108317 9.846490 12.367444 6.149193 8.028289 6 7 8 9 10 6 N 0.000000 7 N 5.130630 0.000000 8 N 6.980673 2.254749 0.000000 9 N 7.612669 10.699723 12.770026 0.000000 10 C 3.203707 2.980870 4.424119 10.335192 0.000000 11 C 2.491527 4.471247 5.864758 10.046487 1.558355 12 C 3.552075 2.430273 3.603373 10.355158 1.549004 13 C 4.652376 3.361872 4.203439 11.780955 1.536038 14 C 3.034604 5.407086 6.926113 10.128265 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509605 4.206079 4.390724 12.886559 2.574251 17 C 5.475979 3.643515 4.508976 12.168142 2.548477 18 C 1.379310 6.027483 7.803369 6.864806 4.411490 19 C 6.842477 5.100147 4.860986 14.184865 3.864185 20 C 6.815483 4.634045 4.966939 13.524310 3.842719 21 C 6.049944 2.199939 1.323682 12.302978 3.533968 22 C 2.314203 6.502468 7.985704 7.765998 4.791798 23 C 7.380763 5.253307 5.111275 14.450153 4.328392 24 C 2.458302 6.739526 8.670787 5.389313 5.516488 25 C 6.441083 1.321873 1.355382 11.804598 4.085037 26 C 3.736079 7.975131 9.822385 4.831795 6.819245 27 C 2.841583 6.463087 8.567738 4.832244 5.547745 28 C 4.873934 8.822159 10.749113 3.509357 7.912671 29 C 4.224169 7.477128 9.611481 3.509701 6.842007 30 C 5.069768 8.601033 10.653818 2.595168 7.923361 31 C 6.470882 9.732184 11.800613 1.160012 9.244891 32 H 3.327988 4.960923 5.978865 10.940283 2.140712 33 H 2.964898 2.720523 4.198853 9.370341 2.164795 34 H 3.992224 3.305066 3.917076 10.999724 2.197762 35 H 2.808709 5.334826 7.110632 9.347816 2.830130 36 H 4.068718 5.512475 6.830411 11.092163 2.771374 37 H 3.274922 6.411617 7.883662 10.194384 3.500355 38 H 3.769813 1.992225 4.082004 9.654149 1.934946 39 H 5.247355 3.538589 4.824837 11.464470 2.713655 40 H 7.577941 5.923278 5.389219 15.027905 4.725702 41 H 7.554946 5.217146 5.567824 13.930169 4.711450 42 H 6.376086 3.227751 2.152911 12.899111 3.925106 43 H 3.356780 7.350601 8.733158 7.730570 5.807932 44 H 7.162097 2.101104 2.150446 12.003119 4.923930 45 H 4.091023 8.431463 10.132204 5.633757 7.126279 46 H 2.472855 5.648051 7.819090 5.649815 4.745307 47 H 5.836534 9.803127 11.670663 3.492225 8.900453 48 H 4.856588 7.561832 9.750356 3.492463 7.155114 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166631 3.088525 1.393913 3.836890 4.492098 17 C 3.567530 3.638137 1.394850 3.628834 4.912950 18 C 3.672840 4.412583 5.890421 4.293323 2.217687 19 C 4.447604 4.387824 2.448954 4.860068 5.831912 20 C 4.745068 4.797676 2.438531 4.689773 6.168929 21 C 4.829891 2.528358 3.456507 6.032858 5.414473 22 C 3.915445 4.551714 6.182256 4.770528 2.436298 23 C 5.075606 5.073071 2.792454 5.193304 6.529556 24 C 4.941178 5.524753 7.021466 5.352901 3.586029 25 C 5.612393 3.475239 4.082846 6.531303 6.171834 26 C 6.160104 6.704159 8.326895 6.588564 4.722489 27 C 5.226337 5.711859 7.009549 5.442666 4.126747 28 C 7.354074 7.818022 9.424770 7.674232 5.972528 29 C 6.587737 6.982359 8.278104 6.710567 5.511430 30 C 7.538600 7.939915 9.404353 7.728029 6.302940 31 C 8.919307 9.263619 10.706121 9.042029 7.720026 32 H 1.093349 2.820118 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746593 1.088989 2.863068 4.224715 3.073251 35 H 2.167668 4.191985 3.541140 1.090550 2.755885 36 H 2.171105 4.245461 2.704024 1.092561 3.447548 37 H 2.163648 4.706025 4.017886 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781113 3.754931 39 H 3.755496 3.879913 2.130493 3.635173 4.939395 40 H 5.160321 5.068086 3.424301 5.640282 6.474517 41 H 5.626253 5.705572 3.422498 5.392879 7.024642 42 H 4.988217 2.864106 3.753003 6.272133 5.569778 43 H 4.950271 5.422284 7.181831 5.813753 3.495924 44 H 6.467462 4.458350 4.880806 7.254570 7.021085 45 H 6.338486 6.921583 8.607565 6.861628 4.845865 46 H 4.583623 5.064828 6.148621 4.728496 3.726971 47 H 8.289284 8.743626 10.415966 8.629993 6.866003 48 H 7.054988 7.381978 8.513981 7.065234 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796945 0.000000 19 C 1.383873 2.783067 7.992590 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513222 4.145788 6.840049 4.232407 4.778876 22 C 6.655887 7.280907 1.367532 8.011367 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900968 7.770099 1.475711 9.254453 9.142929 25 C 4.685391 4.171390 7.312142 5.296737 4.834323 26 C 9.124475 9.134618 2.509990 10.489728 10.501858 27 C 8.074420 7.529737 2.484106 9.380819 8.907813 28 C 10.313894 10.123483 3.780464 11.671821 11.503568 29 C 9.393285 8.695333 3.763727 10.681453 10.061742 30 C 10.435635 9.928695 4.269674 11.760291 11.305881 31 C 11.783411 11.148095 5.704807 13.093042 12.514807 32 H 2.751408 3.851870 4.310040 3.981766 4.822136 33 H 4.138313 4.472210 3.620815 5.461273 5.724144 34 H 2.923604 4.159667 4.700339 4.202387 5.157164 35 H 4.563383 3.834227 4.110415 5.585214 4.990103 36 H 3.374202 3.007343 5.356598 4.161283 3.855836 37 H 4.556238 4.632461 4.321512 5.524826 5.586081 38 H 3.997423 2.871699 4.913505 5.045309 4.186118 39 H 3.350879 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163299 8.902250 3.399921 1.083117 42 H 3.414550 4.632627 7.091811 4.060808 5.146057 43 H 7.573222 8.317965 2.212406 8.918451 9.575400 44 H 5.569853 4.710397 8.037837 6.064797 5.264530 45 H 9.262245 9.535608 2.740302 10.628135 10.875713 46 H 7.297642 6.559058 2.673466 8.561861 7.928762 47 H 11.253152 11.158430 4.654719 12.618742 12.536235 48 H 9.718707 8.766112 4.630887 10.953014 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793264 8.844623 0.000000 24 C 7.844328 2.537825 9.783698 0.000000 25 C 2.091393 7.716379 5.337603 8.016589 0.000000 26 C 8.970027 3.031377 11.090907 1.400558 9.219890 27 C 7.913537 3.763517 9.722090 1.400302 7.724030 28 C 10.000743 4.411472 12.189548 2.421720 10.039203 29 C 9.061547 4.946479 10.952492 2.422072 8.679571 30 C 10.042896 5.207788 12.128155 2.794147 9.795133 31 C 11.275032 6.618961 13.399871 4.229301 10.875903 32 H 4.832786 4.220996 4.847039 5.694017 5.970491 33 H 3.238779 3.841948 6.110399 4.619041 3.884619 34 H 2.644441 4.520559 5.145937 5.959141 4.136297 35 H 6.343652 4.880916 5.734589 4.919085 6.513714 36 H 6.019724 5.791725 4.337008 6.413591 6.495815 37 H 6.910552 4.656841 5.955428 5.393350 7.551925 38 H 3.704337 5.656414 5.086934 5.589529 3.183997 39 H 4.594703 7.261942 3.369082 7.390188 4.181223 40 H 4.723377 8.516586 2.161418 9.974083 6.027760 41 H 5.582908 9.420938 2.144300 9.812201 5.307564 42 H 1.080323 6.936738 4.875439 8.215159 3.150750 43 H 7.627749 1.079889 9.814910 2.942625 8.520999 44 H 3.135670 8.553264 5.900982 8.606416 1.080418 45 H 9.185472 2.744341 11.344480 2.162237 9.660100 46 H 7.223763 4.025717 8.807943 2.146646 6.915063 47 H 10.900817 5.074521 13.184995 3.404343 11.001712 48 H 9.329026 5.884779 11.093801 3.405026 8.709173 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803717 6.149689 8.073708 7.528159 8.391180 33 H 5.758965 4.830527 6.833912 6.069266 6.967618 34 H 7.025222 6.364681 8.232669 7.674877 8.519510 35 H 6.212852 4.763056 7.164322 5.943649 7.049483 36 H 7.669949 6.423698 8.739157 7.662437 8.737016 37 H 6.492277 5.654845 7.606783 6.901460 7.786371 38 H 6.948997 5.179120 7.790944 6.255674 7.490806 39 H 8.783232 6.971783 9.664335 8.044705 9.337175 40 H 11.151332 10.208026 12.382161 11.535922 12.559340 41 H 11.193952 9.449608 12.122885 10.524899 11.819760 42 H 9.272520 8.450327 10.385387 9.655917 10.560202 43 H 2.929251 4.299337 4.257651 5.299999 5.282692 44 H 9.813497 8.163300 10.525543 8.999768 10.154604 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282090 3.310853 0.000000 34 H 9.883868 2.593215 1.778188 0.000000 35 H 8.298819 3.058448 4.284857 4.731617 0.000000 36 H 10.024744 2.492396 4.744209 4.530216 1.775857 37 H 9.105246 2.474202 4.898341 4.856634 1.774408 38 H 8.657927 4.034869 2.573319 3.479223 3.482205 39 H 10.487595 4.308082 4.508497 4.616915 3.521165 40 H 13.918809 4.511533 6.141418 4.677861 6.460458 41 H 12.965115 5.798287 6.571212 6.156886 5.546325 42 H 11.840555 4.756641 3.631760 2.540475 6.742605 43 H 6.622567 5.156267 4.672190 5.294767 5.939023 44 H 11.140230 6.907510 4.774929 5.187968 7.120483 45 H 4.583583 6.827938 6.013164 7.077847 6.645022 46 H 4.597190 5.590499 4.285763 5.829805 3.961712 47 H 2.675920 8.947400 7.748276 9.090552 8.164327 48 H 2.675821 8.060434 6.520194 8.177985 6.189017 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816086 0.000000 39 H 3.154560 4.693014 2.392686 0.000000 40 H 4.968630 6.177916 6.022878 4.948371 0.000000 41 H 4.521349 6.287882 4.732905 2.493788 4.298142 42 H 6.245731 7.042983 4.521806 5.253114 4.320193 43 H 6.830258 5.623417 6.644894 8.319734 9.356421 44 H 7.183590 8.308028 3.707794 4.555656 6.826776 45 H 7.949677 6.654846 7.500686 9.294882 11.201962 46 H 5.632536 5.100732 4.220712 5.945020 9.441381 47 H 9.706957 8.492619 8.837131 10.725131 13.291811 48 H 7.933018 7.349278 6.311261 8.010012 11.864773 41 42 43 44 45 41 H 0.000000 42 H 6.040852 0.000000 43 H 10.464136 7.607847 0.000000 44 H 5.538029 4.166697 9.360869 0.000000 45 H 11.637429 9.366090 2.295001 10.335449 0.000000 46 H 8.426557 7.829808 4.766131 7.324215 4.295011 47 H 13.175864 11.238854 4.714295 11.498331 2.454709 48 H 10.460487 10.016934 6.315933 8.906177 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554701153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133555982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2763 1529. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 766. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000003564 -0.000002378 2 9 0.000000409 -0.000002312 -0.000000339 3 9 -0.000000435 0.000002053 0.000000452 4 8 -0.000000364 0.000001791 0.000000590 5 7 0.000000074 -0.000000997 0.000003220 6 7 0.000000036 -0.000000479 -0.000001476 7 7 -0.000000072 0.000000539 0.000004191 8 7 0.000000455 -0.000000698 0.000005637 9 7 -0.000000506 0.000001903 -0.000000545 10 6 -0.000000021 0.000000164 0.000000300 11 6 0.000000041 -0.000000313 -0.000001803 12 6 0.000000327 -0.000001396 0.000001414 13 6 -0.000000113 0.000000683 0.000000464 14 6 -0.000000284 0.000001172 -0.000003100 15 6 0.000000222 -0.000001269 -0.000001960 16 6 0.000000348 -0.000000506 0.000000002 17 6 -0.000000546 0.000002492 0.000000431 18 6 0.000000459 -0.000001489 -0.000001744 19 6 -0.000000274 -0.000000159 -0.000000215 20 6 -0.000000474 0.000002922 0.000000684 21 6 0.000000487 -0.000001666 0.000004342 22 6 0.000000564 -0.000003274 -0.000002379 23 6 -0.000000088 0.000001578 0.000000660 24 6 0.000000037 -0.000000864 -0.000001632 25 6 -0.000000026 0.000000605 0.000005760 26 6 0.000000157 -0.000001777 -0.000002232 27 6 -0.000000194 0.000000878 -0.000000672 28 6 0.000000089 -0.000001103 -0.000001891 29 6 -0.000000359 0.000001604 -0.000000561 30 6 -0.000000213 0.000000565 -0.000000964 31 6 0.000000084 0.000001492 -0.000000997 32 1 0.000000183 -0.000001480 -0.000002150 33 1 0.000000316 -0.000001489 0.000001646 34 1 0.000000440 -0.000002620 0.000001135 35 1 -0.000000456 0.000002213 -0.000002761 36 1 -0.000000417 0.000001748 -0.000003118 37 1 -0.000000200 0.000000700 -0.000004541 38 1 -0.000000227 0.000001859 0.000001960 39 1 -0.000000587 0.000003451 0.000000811 40 1 0.000000267 -0.000001175 -0.000000141 41 1 -0.000000722 0.000004298 0.000001020 42 1 0.000000511 -0.000002937 0.000003915 43 1 0.000000755 -0.000004423 -0.000002385 44 1 -0.000000172 0.000001650 0.000006732 45 1 0.000000507 -0.000003193 -0.000002635 46 1 -0.000000304 0.000001703 -0.000000488 47 1 0.000000308 -0.000001900 -0.000002226 48 1 -0.000000512 0.000003018 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000067 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 3.77D-11 DEPred=-2.25D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00313 0.00428 0.00479 0.00621 0.00735 Eigenvalues --- 0.00839 0.00946 0.01366 0.01540 0.01683 Eigenvalues --- 0.01762 0.01877 0.01967 0.02101 0.02107 Eigenvalues --- 0.02150 0.02167 0.02190 0.02200 0.02204 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02324 0.02414 0.02504 Eigenvalues --- 0.02525 0.02715 0.03259 0.03739 0.03975 Eigenvalues --- 0.05048 0.05328 0.05405 0.05565 0.05616 Eigenvalues --- 0.05698 0.06100 0.06454 0.06577 0.07306 Eigenvalues --- 0.07872 0.08183 0.08655 0.09348 0.12302 Eigenvalues --- 0.14668 0.15438 0.15737 0.15935 0.15974 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16052 0.16132 0.16201 0.16597 0.17182 Eigenvalues --- 0.18054 0.19909 0.21928 0.21998 0.22291 Eigenvalues --- 0.22836 0.23113 0.23381 0.24099 0.24290 Eigenvalues --- 0.24561 0.24867 0.24929 0.25046 0.25474 Eigenvalues --- 0.25608 0.25874 0.26222 0.26977 0.28047 Eigenvalues --- 0.29030 0.29226 0.29969 0.31320 0.32362 Eigenvalues --- 0.32669 0.33103 0.34099 0.34514 0.34540 Eigenvalues --- 0.34639 0.34676 0.34811 0.35175 0.35207 Eigenvalues --- 0.35490 0.35498 0.35538 0.35636 0.35695 Eigenvalues --- 0.35813 0.35901 0.36030 0.36083 0.36308 Eigenvalues --- 0.36632 0.40984 0.41862 0.42325 0.42715 Eigenvalues --- 0.43144 0.43577 0.44801 0.45990 0.46515 Eigenvalues --- 0.46889 0.47231 0.47633 0.47799 0.48103 Eigenvalues --- 0.48555 0.49044 0.50269 0.50510 0.52355 Eigenvalues --- 0.53254 0.53518 0.55577 0.56597 0.62096 Eigenvalues --- 0.64795 0.66146 1.29446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.63415756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.13189342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 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D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.265112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700277 2.596328 2 9 0 -3.549659 -1.001999 1.765917 3 9 0 -6.991691 -0.957356 -1.399725 4 8 0 -0.814813 0.237182 -1.265039 5 7 0 -2.120111 2.019276 0.700920 6 7 0 1.556024 -1.052319 0.249755 7 7 0 -1.849528 2.725934 -0.421282 8 7 0 -3.659720 3.572204 0.623190 9 7 0 8.633986 0.988765 -1.670961 10 6 0 -1.514324 -0.222078 -0.134162 11 6 0 -0.878579 -1.580389 0.289267 12 6 0 -1.368061 0.817732 1.004615 13 6 0 -2.998792 -0.433056 -0.467716 14 6 0 -0.819057 -2.561675 -0.885890 15 6 0 0.489751 -1.407742 0.898004 16 6 0 -3.943012 -0.807272 0.486958 17 6 0 -3.470919 -0.246530 -1.766913 18 6 0 2.659372 -0.983856 1.074637 19 6 0 -5.286035 -0.989783 0.207522 20 6 0 -4.810013 -0.418965 -2.100417 21 6 0 -3.204859 2.529823 1.300447 22 6 0 2.418028 -1.299656 2.383134 23 6 0 -5.695234 -0.787695 -1.101140 24 6 0 3.954496 -0.573913 0.498163 25 6 0 -2.799910 3.644695 -0.422051 26 6 0 5.152636 -0.726715 1.207158 27 6 0 3.991150 -0.017100 -0.786151 28 6 0 6.358193 -0.324422 0.655387 29 6 0 5.191283 0.386695 -1.349544 30 6 0 6.380414 0.235370 -0.627552 31 6 0 7.626703 0.651736 -1.204679 32 1 0 -1.529842 -1.997154 1.062297 33 1 0 -0.314037 1.082037 1.108791 34 1 0 -1.736535 0.429517 1.952989 35 1 0 -0.160767 -2.178924 -1.666566 36 1 0 -1.815333 -2.714740 -1.307428 37 1 0 -0.436295 -3.526748 -0.545862 38 1 0 -1.013352 1.183848 -1.365591 39 1 0 -2.758268 0.035209 -2.532147 40 1 0 -5.982868 -1.277174 0.984383 41 1 0 -5.163854 -0.271729 -3.113462 42 1 0 -3.614382 2.120760 2.212618 43 1 0 3.102979 -1.306426 3.217975 44 1 0 -2.867334 4.390607 -1.200750 45 1 0 5.153026 -1.174135 2.194786 46 1 0 3.064970 0.097333 -1.336575 47 1 0 7.281096 -0.447539 1.210419 48 1 0 5.211032 0.819462 -2.343284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755888 4.676631 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073823 3.507980 6.083202 2.957137 0.000000 6 N 2.560102 5.326281 8.705931 3.094879 4.811674 7 N 5.960367 4.644541 6.400454 2.824260 1.353484 8 N 7.159502 4.716065 5.975880 4.772974 2.188155 9 N 9.347889 12.814698 15.748738 9.487331 11.060668 10 C 3.850945 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106396 6.372677 2.392383 3.829940 12 C 3.663070 2.941151 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920814 4.113497 6.398381 2.824424 5.019544 15 C 1.744963 4.151473 7.839285 3.014368 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247421 9.963242 4.362909 5.657024 19 C 6.542919 2.333184 2.343834 4.864742 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585638 21 C 5.943236 3.579010 5.813042 4.189301 1.340436 22 C 1.715500 6.006900 10.147415 5.110998 5.868548 23 C 7.498077 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622519 11.116115 5.149083 6.608070 25 C 7.097763 5.190481 6.301250 4.032665 2.089301 26 C 4.705410 8.724559 12.423112 6.530796 7.790352 27 C 4.969009 8.021650 11.040080 4.836452 6.611030 28 C 6.079410 9.992894 13.521964 7.446841 8.796399 29 C 6.287238 9.382890 12.256992 6.008550 7.766994 30 C 6.759309 10.289126 13.447381 7.223412 8.786699 31 C 8.190312 11.682052 14.707980 8.451904 10.025061 32 H 2.775150 2.359041 6.080668 3.304545 4.075625 33 H 3.333982 3.904391 7.419086 2.568973 2.075253 34 H 3.346759 2.317682 6.385983 3.352949 2.059646 35 H 4.388154 4.965046 6.944420 2.535067 5.202778 36 H 4.787438 3.922604 5.467321 3.117159 5.151433 37 H 3.827428 4.627280 7.092537 3.850670 5.928582 38 H 5.212743 4.584443 6.350312 0.972474 2.488638 39 H 6.458872 4.491710 4.493266 2.328814 3.846621 40 H 6.949301 2.570413 2.608444 5.836263 5.086042 41 H 8.353302 5.191075 2.597684 4.752875 5.390973 42 H 5.823629 3.155211 5.824951 4.845571 2.127998 43 H 2.452358 6.816065 11.106186 6.150547 6.684050 44 H 8.043672 6.192486 6.756525 4.633349 3.130160 45 H 4.439003 8.714946 12.667346 7.041115 8.082575 46 H 4.898493 7.388322 10.112012 3.882961 5.893243 47 H 6.779918 10.859155 14.518444 8.493554 9.732802 48 H 7.108314 9.846469 12.367451 6.149184 8.028224 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980663 2.254748 0.000000 9 N 7.612669 10.699698 12.769984 0.000000 10 C 3.203705 2.980868 4.424125 10.335187 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552066 2.430273 3.603374 10.355139 1.549003 13 C 4.652375 3.361871 4.203452 11.780955 1.536038 14 C 3.034609 5.407082 6.926122 10.128277 2.553860 15 C 1.297494 4.929505 6.487950 8.869690 2.547054 16 C 5.509601 4.206081 4.390743 12.886553 2.574251 17 C 5.475983 3.643510 4.508987 12.168151 2.548477 18 C 1.379310 6.027479 7.803359 6.864806 4.411490 19 C 6.842475 5.100150 4.861009 14.184864 3.864185 20 C 6.815487 4.634042 4.966955 13.524320 3.842718 21 C 6.049934 2.199939 1.323682 12.302942 3.533974 22 C 2.314203 6.502474 7.985703 7.765996 4.791801 23 C 7.380764 5.253308 5.111296 14.450158 4.328392 24 C 2.458302 6.739515 8.670767 5.389313 5.516486 25 C 6.441073 1.321873 1.355381 11.804563 4.085039 26 C 3.736075 7.975143 9.822389 4.831795 6.819249 27 C 2.841587 6.463040 8.567681 4.832244 5.547734 28 C 4.873931 8.822164 10.749108 3.509358 7.912673 29 C 4.224172 7.477080 9.611420 3.509702 6.841997 30 C 5.069768 8.601012 10.653784 2.595168 7.923357 31 C 6.470883 9.732161 11.800575 1.160012 9.244887 32 H 3.327988 4.960923 5.978874 10.940285 2.140712 33 H 2.964886 2.720524 4.198849 9.370317 2.164795 34 H 3.992216 3.305066 3.917076 10.999704 2.197761 35 H 2.808717 5.334817 7.110635 9.347832 2.830128 36 H 4.068723 5.512473 6.830426 11.092177 2.771375 37 H 3.274926 6.411613 7.883671 10.194396 3.500355 38 H 3.769811 1.992219 4.082004 9.654141 1.934947 39 H 5.247362 3.538582 4.824843 11.464483 2.713655 40 H 7.577936 5.923281 5.389243 15.027899 4.725701 41 H 7.554952 5.217142 5.567837 13.930185 4.711450 42 H 6.376077 3.227751 2.152911 12.899075 3.925113 43 H 3.356780 7.350608 8.733157 7.730565 5.807936 44 H 7.162088 2.101104 2.150446 12.003083 4.923933 45 H 4.091016 8.431495 10.132232 5.633758 7.126287 46 H 2.472865 5.647973 7.819006 5.649815 4.745287 47 H 5.836530 9.803146 11.670673 3.492225 8.900457 48 H 4.856594 7.561761 9.750271 3.492463 7.155099 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166629 3.088524 1.393913 3.836892 4.492094 17 C 3.567531 3.638135 1.394850 3.628838 4.912952 18 C 3.672840 4.412577 5.890420 4.293326 2.217687 19 C 4.447602 4.387823 2.448954 4.860071 5.831909 20 C 4.745068 4.797674 2.438531 4.689777 6.168931 21 C 4.829897 2.528359 3.456518 6.032866 5.414473 22 C 3.915445 4.551716 6.182256 4.770527 2.436298 23 C 5.075604 5.073069 2.792453 5.193307 6.529554 24 C 4.941178 5.524742 7.021465 5.352906 3.586028 25 C 5.612396 3.475239 4.082853 6.531306 6.171834 26 C 6.160100 6.704165 8.326897 6.588554 4.722486 27 C 5.226342 5.711823 7.009544 5.442692 4.126749 28 C 7.354072 7.818023 9.424772 7.674227 5.972526 29 C 6.587742 6.982324 8.278100 6.710592 5.511432 30 C 7.538602 7.939897 9.404352 7.728038 6.302940 31 C 8.919309 9.263601 10.706121 9.042040 7.720026 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863064 4.224716 3.073250 35 H 2.167668 4.191982 3.541141 1.090550 2.755887 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726261 38 H 3.224550 2.424403 2.713398 3.781112 3.754933 39 H 3.755498 3.879910 2.130493 3.635177 4.939400 40 H 5.160318 5.068085 3.424301 5.640284 6.474511 41 H 5.626254 5.705570 3.422498 5.392883 7.024645 42 H 4.988226 2.864108 3.753015 6.272144 5.569780 43 H 4.950271 5.422288 7.181831 5.813753 3.495925 44 H 6.467464 4.458351 4.880813 7.254571 7.021086 45 H 6.338478 6.921604 8.607569 6.861603 4.845859 46 H 4.583633 5.064771 6.148612 4.728541 3.726976 47 H 8.289280 8.743636 10.415970 8.629980 6.866000 48 H 7.054996 7.381930 8.513974 7.065271 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796949 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513237 4.145795 6.840039 4.232424 4.778885 22 C 6.655882 7.280911 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635504 1.385958 1.384967 24 C 7.900962 7.770105 1.475710 9.254449 9.142933 25 C 4.685402 4.171395 7.312135 5.296751 4.834331 26 C 9.124472 9.134625 2.509989 10.489725 10.501863 27 C 8.074410 7.529741 2.484105 9.380813 8.907820 28 C 10.313891 10.123490 3.780463 11.671818 11.503574 29 C 9.393276 8.695338 3.763726 10.681448 10.061750 30 C 10.435629 9.928702 4.269673 11.760288 11.305889 31 C 11.783405 11.148103 5.704806 13.093040 12.514817 32 H 2.751403 3.851868 4.310040 3.981761 4.822132 33 H 4.138312 4.472210 3.620808 5.461272 5.724143 34 H 2.923599 4.159663 4.700333 4.202382 5.157159 35 H 4.563384 3.834230 4.110421 5.585216 4.990107 36 H 3.374207 3.007350 5.356602 4.161289 3.855843 37 H 4.556241 4.632465 4.321513 5.524831 5.586087 38 H 3.997425 2.871703 4.913507 5.045313 4.186121 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414568 4.632636 7.091801 4.060827 5.146068 43 H 7.573215 8.317969 2.212405 8.918444 9.575401 44 H 5.569864 4.710403 8.037831 6.064812 5.264540 45 H 9.262244 9.535613 2.740301 10.628132 10.875715 46 H 7.297629 6.559060 2.673466 8.561854 7.928768 47 H 11.253150 11.158437 4.654718 12.618740 12.536241 48 H 9.718696 8.766117 4.630886 10.953009 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793278 8.844620 0.000000 24 C 7.844310 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337616 8.016573 0.000000 26 C 8.970031 3.031379 11.090908 1.400558 9.219898 27 C 7.913485 3.763513 9.722092 1.400302 7.723976 28 C 10.000739 4.411473 12.189549 2.421720 10.039204 29 C 9.061493 4.946474 10.952495 2.422072 8.679514 30 C 10.042866 5.207786 12.128158 2.794146 9.795104 31 C 11.274998 6.618959 13.399876 4.229302 10.875870 32 H 4.832796 4.220995 4.847034 5.694016 5.970496 33 H 3.238775 3.841952 6.110398 4.619027 3.884617 34 H 2.644441 4.520560 5.145931 5.959129 4.136297 35 H 6.343655 4.880919 5.734593 4.919095 6.513711 36 H 6.019737 5.791724 4.337014 6.413597 6.495822 37 H 6.910561 4.656836 5.955433 5.393354 7.551927 38 H 3.704336 5.656421 5.086938 5.589527 3.183995 39 H 4.594706 7.261949 3.369083 7.390197 4.181223 40 H 4.723395 8.516576 2.161418 9.974075 6.027775 41 H 5.582916 9.420942 2.144300 9.812209 5.307570 42 H 1.080323 6.936735 4.875454 8.215140 3.150750 43 H 7.627747 1.079889 9.814906 2.942623 8.521002 44 H 3.135670 8.553267 5.900995 8.606401 1.080418 45 H 9.185498 2.744347 11.344479 2.162237 9.660131 46 H 7.223686 4.025711 8.807944 2.146646 6.914980 47 H 10.900827 5.074523 13.184997 3.404342 11.001727 48 H 9.328951 5.884774 11.093805 3.405026 8.709090 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149693 8.073705 7.528163 8.391180 33 H 5.758973 4.830481 6.833913 6.069222 6.967597 34 H 7.025227 6.364647 8.232668 7.674843 8.519492 35 H 6.212845 4.763090 7.164320 5.943680 7.049497 36 H 7.669940 6.423725 8.739153 7.662463 8.737028 37 H 6.492258 5.654877 7.606771 6.901491 7.786381 38 H 6.949006 5.179099 7.790950 6.255654 7.490800 39 H 8.783242 6.971792 9.664346 8.044716 9.337187 40 H 11.151326 10.208016 12.382155 11.535914 12.559333 41 H 11.193960 9.449620 12.122895 10.524913 11.819772 42 H 9.272522 8.450277 10.385381 9.655864 10.560171 43 H 2.929256 4.299328 4.257653 5.299990 5.282688 44 H 9.813507 8.163246 10.525545 8.999709 10.154575 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282068 3.310855 0.000000 34 H 9.883849 2.593219 1.778188 0.000000 35 H 8.298835 3.058448 4.284853 4.731616 0.000000 36 H 10.024757 2.492395 4.744209 4.530219 1.775857 37 H 9.105257 2.474203 4.898339 4.856636 1.774408 38 H 8.657920 4.034870 2.573318 3.479221 3.482201 39 H 10.487607 4.308081 4.508497 4.616911 3.521169 40 H 13.918803 4.511527 6.141416 4.677856 6.460460 41 H 12.965130 5.798284 6.571212 6.156881 5.546331 42 H 11.840521 4.756654 3.631757 2.540476 6.742612 43 H 6.622563 5.156266 4.672196 5.294769 5.939025 44 H 11.140197 6.907514 4.774928 5.187968 7.120479 45 H 4.583584 6.827929 6.013192 7.077868 6.645000 46 H 4.597191 5.590506 4.285691 5.829753 3.961769 47 H 2.675920 8.947395 7.748289 9.090561 8.164316 48 H 2.675821 8.060440 6.520134 8.177940 6.189062 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816084 0.000000 39 H 3.154566 4.693019 2.392689 0.000000 40 H 4.968635 6.177920 6.022881 4.948371 0.000000 41 H 4.521355 6.287887 4.732909 2.493789 4.298143 42 H 6.245748 7.042997 4.521807 5.253119 4.320214 43 H 6.830257 5.623412 6.644901 8.319742 9.356409 44 H 7.183596 8.308029 3.707793 4.555657 6.826793 45 H 7.949654 6.654807 7.500705 9.294890 11.201956 46 H 5.632580 5.100789 4.220671 5.945028 9.441370 47 H 9.706945 8.492595 8.837144 10.725142 13.291806 48 H 7.933057 7.349325 6.311229 8.010023 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464139 7.607843 0.000000 44 H 5.538037 4.166698 9.360873 0.000000 45 H 11.637433 9.366114 2.295018 10.335482 0.000000 46 H 8.426570 7.829736 4.766120 7.324130 4.295011 47 H 13.175873 11.238861 4.714300 11.498349 2.454710 48 H 10.460503 10.016863 6.315923 8.906091 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554481657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133336808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000613 -0.000003538 -0.000002331 2 9 0.000000390 -0.000002290 -0.000000403 3 9 -0.000000312 0.000002052 0.000000528 4 8 -0.000000228 0.000001602 0.000000631 5 7 0.000000320 -0.000000859 0.000003416 6 7 0.000000039 -0.000000383 -0.000001760 7 7 0.000000023 0.000000603 0.000004217 8 7 0.000000173 -0.000000786 0.000005862 9 7 -0.000000316 0.000001984 -0.000000632 10 6 -0.000000041 0.000000209 0.000000148 11 6 0.000000025 -0.000000441 -0.000001783 12 6 0.000000235 -0.000001324 0.000001607 13 6 -0.000000112 0.000000681 0.000000129 14 6 -0.000000274 0.000001187 -0.000003153 15 6 0.000000164 -0.000001244 -0.000001861 16 6 -0.000000022 -0.000000612 -0.000000016 17 6 -0.000000364 0.000002412 0.000000701 18 6 0.000000105 -0.000001580 -0.000001904 19 6 0.000000166 -0.000000154 0.000000171 20 6 -0.000000516 0.000002932 0.000000721 21 6 0.000000336 -0.000001696 0.000004248 22 6 0.000000532 -0.000003327 -0.000002092 23 6 -0.000000363 0.000001629 0.000000306 24 6 0.000000155 -0.000000791 -0.000001567 25 6 0.000000013 0.000000612 0.000005683 26 6 0.000000335 -0.000001845 -0.000002018 27 6 -0.000000184 0.000000933 -0.000000928 28 6 0.000000189 -0.000001121 -0.000001761 29 6 -0.000000305 0.000001655 -0.000000635 30 6 -0.000000139 0.000000642 -0.000001133 31 6 -0.000000339 0.000001322 -0.000000772 32 1 0.000000235 -0.000001394 -0.000002232 33 1 0.000000302 -0.000001536 0.000001650 34 1 0.000000511 -0.000002593 0.000001098 35 1 -0.000000451 0.000002206 -0.000002772 36 1 -0.000000362 0.000001791 -0.000003082 37 1 -0.000000239 0.000000717 -0.000004500 38 1 -0.000000321 0.000001827 0.000001944 39 1 -0.000000587 0.000003451 0.000000836 40 1 0.000000177 -0.000001185 -0.000000183 41 1 -0.000000752 0.000004300 0.000000968 42 1 0.000000643 -0.000002876 0.000003795 43 1 0.000000732 -0.000004464 -0.000002379 44 1 -0.000000132 0.000001670 0.000006684 45 1 0.000000494 -0.000003108 -0.000002724 46 1 -0.000000305 0.000001653 -0.000000479 47 1 0.000000281 -0.000001859 -0.000002217 48 1 -0.000000524 0.000002939 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000030 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 92 157 DE= -5.37D-11 DEPred=-2.27D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00308 0.00359 0.00477 0.00622 0.00732 Eigenvalues --- 0.00836 0.00945 0.01375 0.01540 0.01683 Eigenvalues --- 0.01763 0.01876 0.01967 0.02101 0.02108 Eigenvalues --- 0.02150 0.02167 0.02191 0.02200 0.02204 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02323 0.02413 0.02504 Eigenvalues --- 0.02525 0.02716 0.03259 0.03731 0.03975 Eigenvalues --- 0.05047 0.05328 0.05403 0.05565 0.05616 Eigenvalues --- 0.05698 0.06096 0.06454 0.06577 0.07299 Eigenvalues --- 0.07875 0.08182 0.08661 0.09348 0.12302 Eigenvalues --- 0.14671 0.15437 0.15747 0.15937 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16025 Eigenvalues --- 0.16052 0.16132 0.16202 0.16610 0.17181 Eigenvalues --- 0.18053 0.19905 0.21892 0.21994 0.22291 Eigenvalues --- 0.22837 0.23106 0.23384 0.24100 0.24284 Eigenvalues --- 0.24565 0.24860 0.24935 0.25042 0.25470 Eigenvalues --- 0.25606 0.25875 0.26222 0.26977 0.28057 Eigenvalues --- 0.29031 0.29228 0.29970 0.31329 0.32364 Eigenvalues --- 0.32669 0.33111 0.34123 0.34514 0.34540 Eigenvalues --- 0.34640 0.34678 0.34808 0.35177 0.35208 Eigenvalues --- 0.35490 0.35498 0.35536 0.35636 0.35696 Eigenvalues --- 0.35811 0.35918 0.36027 0.36084 0.36308 Eigenvalues --- 0.36640 0.40975 0.41868 0.42313 0.42716 Eigenvalues --- 0.43133 0.43575 0.44794 0.45991 0.46516 Eigenvalues --- 0.46889 0.47247 0.47634 0.47803 0.48115 Eigenvalues --- 0.48587 0.49044 0.50284 0.50506 0.52355 Eigenvalues --- 0.53336 0.53519 0.55597 0.56621 0.62144 Eigenvalues --- 0.64834 0.66208 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.73659837D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.07506202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.876000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700276 2.596328 2 9 0 -3.549662 -1.001998 1.765915 3 9 0 -6.991689 -0.957352 -1.399732 4 8 0 -0.814811 0.237186 -1.265035 5 7 0 -2.120112 2.019275 0.700928 6 7 0 1.556024 -1.052320 0.249754 7 7 0 -1.849530 2.725937 -0.421272 8 7 0 -3.659728 3.572197 0.623198 9 7 0 8.633987 0.988760 -1.670966 10 6 0 -1.514324 -0.222077 -0.134160 11 6 0 -0.878578 -1.580388 0.289267 12 6 0 -1.368061 0.817731 1.004619 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819056 -2.561672 -0.885892 15 6 0 0.489751 -1.407742 0.898004 16 6 0 -3.943013 -0.807271 0.486956 17 6 0 -3.470916 -0.246527 -1.766914 18 6 0 2.659373 -0.983856 1.074636 19 6 0 -5.286036 -0.989781 0.207518 20 6 0 -4.810009 -0.418961 -2.100421 21 6 0 -3.204864 2.529816 1.300453 22 6 0 2.418029 -1.299655 2.383134 23 6 0 -5.695232 -0.787691 -1.101145 24 6 0 3.954496 -0.573914 0.498162 25 6 0 -2.799915 3.644694 -0.422041 26 6 0 5.152635 -0.726698 1.207164 27 6 0 3.991153 -0.017120 -0.786160 28 6 0 6.358192 -0.324407 0.655392 29 6 0 5.191286 0.386673 -1.349555 30 6 0 6.380415 0.235366 -0.627555 31 6 0 7.626704 0.651731 -1.204683 32 1 0 -1.529842 -1.997154 1.062296 33 1 0 -0.314038 1.082037 1.108796 34 1 0 -1.736535 0.429514 1.952993 35 1 0 -0.160764 -2.178920 -1.666567 36 1 0 -1.815332 -2.714735 -1.307432 37 1 0 -0.436296 -3.526746 -0.545866 38 1 0 -1.013352 1.183852 -1.365586 39 1 0 -2.758264 0.035212 -2.532147 40 1 0 -5.982870 -1.277172 0.984377 41 1 0 -5.163849 -0.271725 -3.113466 42 1 0 -3.614387 2.120749 2.212623 43 1 0 3.102979 -1.306425 3.217974 44 1 0 -2.867341 4.390608 -1.200738 45 1 0 5.153023 -1.174102 2.194799 46 1 0 3.064975 0.097299 -1.336590 47 1 0 7.281093 -0.447509 1.210430 48 1 0 5.211037 0.819425 -2.343301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073819 3.507977 6.083202 2.957138 0.000000 6 N 2.560102 5.326284 8.705931 3.094878 4.811676 7 N 5.960364 4.644538 6.400453 2.824263 1.353484 8 N 7.159498 4.716055 5.975870 4.772974 2.188156 9 N 9.347889 12.814701 15.748736 9.487330 11.060673 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372677 2.392382 3.829941 12 C 3.663066 2.941151 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920815 4.113499 6.398381 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014367 4.312154 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247424 9.963242 4.362907 5.657025 19 C 6.542922 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943233 3.579001 5.813036 4.189301 1.340436 22 C 1.715500 6.006904 10.147416 5.110995 5.868546 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622522 11.116115 5.149081 6.608072 25 C 7.097760 5.190474 6.301244 4.032666 2.089301 26 C 4.705409 8.724561 12.423112 6.530792 7.790346 27 C 4.969010 8.021656 11.040078 4.836453 6.611044 28 C 6.079410 9.992896 13.521963 7.446838 8.796395 29 C 6.287239 9.382896 12.256990 6.008551 7.767008 30 C 6.759309 10.289130 13.447379 7.223410 8.786703 31 C 8.190313 11.682055 14.707977 8.451903 10.025066 32 H 2.775151 2.359044 6.080670 3.304544 4.075624 33 H 3.333978 3.904391 7.419087 2.568972 2.075253 34 H 3.346755 2.317683 6.385985 3.352949 2.059646 35 H 4.388154 4.965049 6.944420 2.535069 5.202780 36 H 4.787440 3.922605 5.467320 3.117158 5.151432 37 H 3.827431 4.627281 7.092535 3.850670 5.928582 38 H 5.212741 4.584442 6.350310 0.972474 2.488641 39 H 6.458870 4.491710 4.493266 2.328814 3.846624 40 H 6.949305 2.570413 2.608444 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390975 42 H 5.823625 3.155200 5.824945 4.845570 2.127998 43 H 2.452357 6.816068 11.106187 6.150544 6.684047 44 H 8.043669 6.192479 6.756517 4.633350 3.130160 45 H 4.439002 8.714946 12.667347 7.041110 8.082562 46 H 4.898494 7.388329 10.112011 3.882966 5.893267 47 H 6.779918 10.859156 14.518443 8.493550 9.732793 48 H 7.108315 9.846476 12.367448 6.149187 8.028245 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980665 2.254749 0.000000 9 N 7.612669 10.699703 12.769995 0.000000 10 C 3.203705 2.980869 4.424123 10.335188 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552068 2.430273 3.603373 10.355143 1.549004 13 C 4.652375 3.361871 4.203447 11.780954 1.536038 14 C 3.034607 5.407084 6.926119 10.128274 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509603 4.206079 4.390734 12.886554 2.574251 17 C 5.475981 3.643513 4.508984 12.168147 2.548477 18 C 1.379310 6.027479 7.803361 6.864806 4.411489 19 C 6.842476 5.100148 4.860999 14.184864 3.864185 20 C 6.815485 4.634044 4.966949 13.524317 3.842718 21 C 6.049936 2.199939 1.323682 12.302950 3.533972 22 C 2.314203 6.502472 7.985702 7.765997 4.791799 23 C 7.380764 5.253307 5.111287 14.450156 4.328392 24 C 2.458302 6.739518 8.670772 5.389313 5.516486 25 C 6.441076 1.321873 1.355381 11.804572 4.085039 26 C 3.736077 7.975136 9.822385 4.831795 6.819247 27 C 2.841586 6.463055 8.567699 4.832244 5.547737 28 C 4.873932 8.822160 10.749106 3.509358 7.912671 29 C 4.224171 7.477095 9.611439 3.509701 6.842000 30 C 5.069768 8.601016 10.653792 2.595168 7.923357 31 C 6.470883 9.732166 11.800585 1.160012 9.244887 32 H 3.327988 4.960924 5.978871 10.940284 2.140712 33 H 2.964888 2.720524 4.198850 9.370321 2.164795 34 H 3.992217 3.305066 3.917076 10.999707 2.197761 35 H 2.808714 5.334821 7.110634 9.347827 2.830129 36 H 4.068721 5.512473 6.830420 11.092173 2.771375 37 H 3.274926 6.411615 7.883668 10.194395 3.500355 38 H 3.769812 1.992222 4.082005 9.654143 1.934946 39 H 5.247359 3.538586 4.824842 11.464479 2.713655 40 H 7.577938 5.923279 5.389232 15.027901 4.725702 41 H 7.554950 5.217144 5.567833 13.930180 4.711450 42 H 6.376078 3.227751 2.152911 12.899083 3.925110 43 H 3.356780 7.350606 8.733157 7.730567 5.807935 44 H 7.162091 2.101104 2.150446 12.003092 4.923932 45 H 4.091019 8.431481 10.132219 5.633757 7.126283 46 H 2.472861 5.648000 7.819035 5.649815 4.745294 47 H 5.836532 9.803136 11.670666 3.492225 8.900455 48 H 4.856592 7.561784 9.750299 3.492463 7.155103 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836893 4.492096 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412578 5.890420 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860071 5.831910 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456514 6.032863 5.414472 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193307 6.529554 24 C 4.941178 5.524744 7.021465 5.352905 3.586029 25 C 5.612395 3.475239 4.082850 6.531305 6.171834 26 C 6.160102 6.704160 8.326895 6.588558 4.722487 27 C 5.226340 5.711834 7.009545 5.442683 4.126748 28 C 7.354073 7.818019 9.424771 7.674230 5.972527 29 C 6.587740 6.982334 8.278101 6.710584 5.511431 30 C 7.538601 7.939901 9.404352 7.728036 6.302940 31 C 8.919308 9.263604 10.706120 9.042037 7.720026 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863066 4.224716 3.073249 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754932 39 H 3.755497 3.879912 2.130493 3.635174 4.939398 40 H 5.160320 5.068085 3.424301 5.640285 6.474514 41 H 5.626254 5.705571 3.422498 5.392881 7.024644 42 H 4.988222 2.864107 3.753010 6.272140 5.569778 43 H 4.950271 5.422286 7.181831 5.813753 3.495924 44 H 6.467463 4.458350 4.880811 7.254571 7.021086 45 H 6.338481 6.921594 8.607567 6.861613 4.845861 46 H 4.583629 5.064789 6.148615 4.728525 3.726974 47 H 8.289282 8.743629 10.415968 8.629986 6.866001 48 H 7.054993 7.381944 8.513976 7.065259 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796947 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513230 4.145793 6.840041 4.232416 4.778882 22 C 6.655883 7.280909 1.367531 8.011363 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900964 7.770102 1.475710 9.254450 9.142932 25 C 4.685396 4.171394 7.312137 5.296744 4.834328 26 C 9.124472 9.134622 2.509990 10.489725 10.501861 27 C 8.074413 7.529739 2.484106 9.380815 8.907817 28 C 10.313891 10.123487 3.780464 11.671819 11.503572 29 C 9.393279 8.695336 3.763727 10.681450 10.061747 30 C 10.435631 9.928699 4.269674 11.760289 11.305886 31 C 11.783406 11.148100 5.704807 13.093040 12.514813 32 H 2.751406 3.851868 4.310040 3.981763 4.822133 33 H 4.138312 4.472210 3.620808 5.461272 5.724144 34 H 2.923601 4.159665 4.700333 4.202385 5.157161 35 H 4.563386 3.834230 4.110418 5.585217 4.990107 36 H 3.374208 3.007346 5.356600 4.161289 3.855840 37 H 4.556241 4.632463 4.321514 5.524830 5.586084 38 H 3.997423 2.871701 4.913507 5.045311 4.186119 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414560 4.632633 7.091802 4.060819 5.146065 43 H 7.573217 8.317967 2.212405 8.918446 9.575401 44 H 5.569859 4.710401 8.037833 6.064805 5.264537 45 H 9.262244 9.535611 2.740301 10.628133 10.875714 46 H 7.297634 6.559059 2.673466 8.561856 7.928766 47 H 11.253150 11.158434 4.654719 12.618740 12.536239 48 H 9.718700 8.766115 4.630887 10.953010 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844314 2.537824 9.783698 0.000000 25 C 2.091393 7.716381 5.337610 8.016577 0.000000 26 C 8.970027 3.031378 11.090907 1.400558 9.219893 27 C 7.913502 3.763514 9.722091 1.400302 7.723994 28 C 10.000737 4.411472 12.189549 2.421720 10.039201 29 C 9.061509 4.946476 10.952494 2.422072 8.679532 30 C 10.042873 5.207787 12.128157 2.794146 9.795112 31 C 11.275006 6.618960 13.399874 4.229302 10.875879 32 H 4.832792 4.220995 4.847036 5.694017 5.970494 33 H 3.238777 3.841950 6.110399 4.619029 3.884618 34 H 2.644441 4.520558 5.145934 5.959131 4.136297 35 H 6.343654 4.880917 5.734593 4.919091 6.513713 36 H 6.019733 5.791724 4.337013 6.413595 6.495819 37 H 6.910558 4.656839 5.955432 5.393354 7.551926 38 H 3.704337 5.656420 5.086935 5.589528 3.183996 39 H 4.594706 7.261946 3.369083 7.390193 4.181225 40 H 4.723386 8.516579 2.161418 9.974078 6.027767 41 H 5.582914 9.420940 2.144300 9.812206 5.307569 42 H 1.080323 6.936735 4.875449 8.215144 3.150750 43 H 7.627747 1.079889 9.814907 2.942624 8.521001 44 H 3.135670 8.553266 5.900989 8.606405 1.080418 45 H 9.185486 2.744344 11.344479 2.162237 9.660118 46 H 7.223712 4.025713 8.807943 2.146646 6.915009 47 H 10.900819 5.074522 13.184996 3.404342 11.001719 48 H 9.328975 5.884776 11.093804 3.405026 8.709118 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391180 33 H 5.758967 4.830494 6.833909 6.069235 6.967601 34 H 7.025222 6.364656 8.232665 7.674852 8.519495 35 H 6.212848 4.763078 7.164321 5.943669 7.049492 36 H 7.669944 6.423715 8.739155 7.662454 8.737024 37 H 6.492267 5.654867 7.606778 6.901482 7.786380 38 H 6.949003 5.179106 7.790948 6.255660 7.490801 39 H 8.783238 6.971789 9.664342 8.044712 9.337182 40 H 11.151328 10.208019 12.382156 11.535917 12.559335 41 H 11.193957 9.449616 12.122891 10.524908 11.819768 42 H 9.272517 8.450292 10.385379 9.655880 10.560178 43 H 2.929254 4.299332 4.257652 5.299993 5.282689 44 H 9.813502 8.163264 10.525542 8.999728 10.154583 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282072 3.310855 0.000000 34 H 9.883852 2.593218 1.778188 0.000000 35 H 8.298830 3.058448 4.284853 4.731616 0.000000 36 H 10.024753 2.492396 4.744209 4.530218 1.775857 37 H 9.105256 2.474202 4.898340 4.856635 1.774408 38 H 8.657921 4.034870 2.573319 3.479222 3.482202 39 H 10.487602 4.308080 4.508497 4.616913 3.521167 40 H 13.918805 4.511530 6.141417 4.677858 6.460462 41 H 12.965125 5.798284 6.571212 6.156884 5.546330 42 H 11.840529 4.756649 3.631758 2.540476 6.742610 43 H 6.622564 5.156267 4.672193 5.294767 5.939024 44 H 11.140205 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827932 6.013179 7.077857 6.645008 46 H 4.597191 5.590503 4.285714 5.829770 3.961748 47 H 2.675920 8.947397 7.748280 9.090554 8.164320 48 H 2.675821 8.060438 6.520152 8.177954 6.189046 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154561 4.693016 2.392687 0.000000 40 H 4.968636 6.177920 6.022879 4.948371 0.000000 41 H 4.521352 6.287884 4.732907 2.493789 4.298143 42 H 6.245742 7.042991 4.521807 5.253118 4.320205 43 H 6.830258 5.623414 6.644900 8.319739 9.356413 44 H 7.183593 8.308029 3.707794 4.555659 6.826784 45 H 7.949663 6.654823 7.500698 9.294887 11.201957 46 H 5.632564 5.100770 4.220686 5.945025 9.441374 47 H 9.706950 8.492607 8.837138 10.725138 13.291807 48 H 7.933043 7.349310 6.311240 8.010019 11.864767 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464138 7.607843 0.000000 44 H 5.538035 4.166697 9.360872 0.000000 45 H 11.637431 9.366101 2.295011 10.335468 0.000000 46 H 8.426565 7.829760 4.766124 7.324160 4.295011 47 H 13.175870 11.238854 4.714298 11.498339 2.454710 48 H 10.460498 10.016886 6.315927 8.906120 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555328158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134183160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2063 123. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000556 -0.000003574 -0.000002353 2 9 0.000000406 -0.000002309 -0.000000384 3 9 -0.000000369 0.000002051 0.000000489 4 8 -0.000000293 0.000001742 0.000000625 5 7 0.000000225 -0.000000948 0.000003284 6 7 0.000000080 -0.000000401 -0.000001603 7 7 -0.000000058 0.000000545 0.000004206 8 7 0.000000317 -0.000000692 0.000005780 9 7 -0.000000450 0.000001931 -0.000000564 10 6 -0.000000039 0.000000187 0.000000212 11 6 0.000000028 -0.000000373 -0.000001797 12 6 0.000000271 -0.000001357 0.000001506 13 6 -0.000000115 0.000000680 0.000000331 14 6 -0.000000278 0.000001174 -0.000003119 15 6 0.000000172 -0.000001266 -0.000001893 16 6 0.000000153 -0.000000559 -0.000000013 17 6 -0.000000461 0.000002452 0.000000558 18 6 0.000000312 -0.000001564 -0.000001829 19 6 -0.000000033 -0.000000156 -0.000000011 20 6 -0.000000499 0.000002929 0.000000693 21 6 0.000000428 -0.000001686 0.000004295 22 6 0.000000547 -0.000003273 -0.000002280 23 6 -0.000000237 0.000001605 0.000000475 24 6 0.000000100 -0.000000836 -0.000001606 25 6 0.000000004 0.000000591 0.000005693 26 6 0.000000190 -0.000001824 -0.000002149 27 6 -0.000000190 0.000000900 -0.000000752 28 6 0.000000148 -0.000001197 -0.000001751 29 6 -0.000000442 0.000001684 -0.000000631 30 6 -0.000000248 0.000000577 -0.000001007 31 6 0.000000058 0.000001472 -0.000000977 32 1 0.000000196 -0.000001432 -0.000002187 33 1 0.000000304 -0.000001508 0.000001644 34 1 0.000000480 -0.000002616 0.000001119 35 1 -0.000000454 0.000002210 -0.000002769 36 1 -0.000000393 0.000001769 -0.000003100 37 1 -0.000000220 0.000000709 -0.000004518 38 1 -0.000000267 0.000001832 0.000001961 39 1 -0.000000596 0.000003446 0.000000818 40 1 0.000000218 -0.000001179 -0.000000165 41 1 -0.000000736 0.000004299 0.000000994 42 1 0.000000585 -0.000002905 0.000003866 43 1 0.000000736 -0.000004443 -0.000002376 44 1 -0.000000157 0.000001658 0.000006712 45 1 0.000000516 -0.000003189 -0.000002707 46 1 -0.000000299 0.000001731 -0.000000461 47 1 0.000000317 -0.000001923 -0.000002246 48 1 -0.000000513 0.000003035 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001851 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 0.000000078 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 92 158 DE= 4.59D-11 DEPred=-2.88D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00323 0.00482 0.00636 0.00732 Eigenvalues --- 0.00839 0.00944 0.01422 0.01540 0.01700 Eigenvalues --- 0.01781 0.01877 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02166 0.02193 0.02200 0.02206 Eigenvalues --- 0.02212 0.02226 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02326 0.02428 0.02505 Eigenvalues --- 0.02529 0.02721 0.03266 0.03694 0.03974 Eigenvalues --- 0.05048 0.05339 0.05390 0.05572 0.05618 Eigenvalues --- 0.05703 0.06089 0.06457 0.06581 0.07301 Eigenvalues --- 0.07886 0.08181 0.08737 0.09352 0.12308 Eigenvalues --- 0.14677 0.15442 0.15832 0.15954 0.15974 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16025 Eigenvalues --- 0.16052 0.16136 0.16235 0.16708 0.17181 Eigenvalues --- 0.18077 0.19946 0.21758 0.21991 0.22316 Eigenvalues --- 0.22843 0.23089 0.23408 0.24101 0.24261 Eigenvalues --- 0.24608 0.24868 0.24980 0.25068 0.25470 Eigenvalues --- 0.25594 0.25900 0.26232 0.26992 0.28121 Eigenvalues --- 0.29048 0.29228 0.29965 0.31404 0.32377 Eigenvalues --- 0.32669 0.33188 0.34254 0.34516 0.34540 Eigenvalues --- 0.34654 0.34696 0.34816 0.35179 0.35281 Eigenvalues --- 0.35490 0.35498 0.35546 0.35636 0.35703 Eigenvalues --- 0.35809 0.36012 0.36063 0.36145 0.36309 Eigenvalues --- 0.36836 0.40970 0.41943 0.42308 0.42721 Eigenvalues --- 0.43132 0.43574 0.44901 0.45991 0.46522 Eigenvalues --- 0.46890 0.47376 0.47661 0.47820 0.48132 Eigenvalues --- 0.48870 0.49061 0.50454 0.50867 0.52357 Eigenvalues --- 0.53503 0.54205 0.55971 0.57144 0.62549 Eigenvalues --- 0.65193 0.67558 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.69861192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16027 0.83973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 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D98 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02392 D103 0.00928 -0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 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=-2.295850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700280 2.596327 2 9 0 -3.549659 -1.001995 1.765918 3 9 0 -6.991692 -0.957353 -1.399725 4 8 0 -0.814812 0.237180 -1.265039 5 7 0 -2.120109 2.019276 0.700921 6 7 0 1.556023 -1.052320 0.249754 7 7 0 -1.849527 2.725934 -0.421282 8 7 0 -3.659719 3.572203 0.623191 9 7 0 8.633985 0.988770 -1.670960 10 6 0 -1.514324 -0.222079 -0.134162 11 6 0 -0.878579 -1.580390 0.289267 12 6 0 -1.368059 0.817731 1.004614 13 6 0 -2.998792 -0.433055 -0.467716 14 6 0 -0.819058 -2.561676 -0.885890 15 6 0 0.489751 -1.407744 0.898004 16 6 0 -3.943012 -0.807270 0.486959 17 6 0 -3.470918 -0.246531 -1.766913 18 6 0 2.659372 -0.983858 1.074636 19 6 0 -5.286036 -0.989780 0.207523 20 6 0 -4.810012 -0.418965 -2.100417 21 6 0 -3.204858 2.529822 1.300447 22 6 0 2.418028 -1.299658 2.383134 23 6 0 -5.695234 -0.787693 -1.101140 24 6 0 3.954495 -0.573914 0.498163 25 6 0 -2.799909 3.644695 -0.422051 26 6 0 5.152635 -0.726713 1.207159 27 6 0 3.991150 -0.017102 -0.786152 28 6 0 6.358192 -0.324419 0.655388 29 6 0 5.191282 0.386694 -1.349545 30 6 0 6.380413 0.235372 -0.627552 31 6 0 7.626702 0.651739 -1.204678 32 1 0 -1.529843 -1.997154 1.062297 33 1 0 -0.314035 1.082036 1.108789 34 1 0 -1.736533 0.429517 1.952989 35 1 0 -0.160766 -2.178925 -1.666566 36 1 0 -1.815334 -2.714740 -1.307429 37 1 0 -0.436297 -3.526750 -0.545862 38 1 0 -1.013352 1.183846 -1.365592 39 1 0 -2.758267 0.035207 -2.532148 40 1 0 -5.982868 -1.277170 0.984383 41 1 0 -5.163854 -0.271730 -3.113462 42 1 0 -3.614380 2.120759 2.212619 43 1 0 3.102979 -1.306429 3.217974 44 1 0 -2.867334 4.390607 -1.200749 45 1 0 5.153025 -1.174132 2.194787 46 1 0 3.064970 0.097329 -1.336576 47 1 0 7.281095 -0.447533 1.210421 48 1 0 5.211031 0.819460 -2.343285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073823 3.507979 6.083202 2.957138 0.000000 6 N 2.560102 5.326282 8.705931 3.094878 4.811673 7 N 5.960367 4.644540 6.400454 2.824262 1.353484 8 N 7.159502 4.716060 5.975877 4.772974 2.188155 9 N 9.347889 12.814697 15.748738 9.487330 11.060664 10 C 3.850945 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392383 3.829941 12 C 3.663070 2.941151 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920814 4.113499 6.398382 2.824423 5.019544 15 C 1.744963 4.151474 7.839285 3.014368 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247421 9.963242 4.362909 5.657023 19 C 6.542920 2.333184 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943236 3.579006 5.813040 4.189301 1.340436 22 C 1.715500 6.006901 10.147415 5.110998 5.868548 23 C 7.498077 3.587400 1.341171 4.989563 4.889582 24 C 3.981524 7.622519 11.116115 5.149082 6.608068 25 C 7.097764 5.190478 6.301249 4.032666 2.089301 26 C 4.705410 8.724559 12.423112 6.530795 7.790349 27 C 4.969009 8.021650 11.040079 4.836452 6.611028 28 C 6.079410 9.992893 13.521964 7.446840 8.796395 29 C 6.287238 9.382890 12.256991 6.008550 7.766992 30 C 6.759309 10.289126 13.447380 7.223411 8.786696 31 C 8.190312 11.682051 14.707979 8.451903 10.025057 32 H 2.775150 2.359043 6.080669 3.304545 4.075625 33 H 3.333983 3.904391 7.419087 2.568973 2.075253 34 H 3.346758 2.317682 6.385984 3.352949 2.059646 35 H 4.388153 4.965048 6.944421 2.535067 5.202779 36 H 4.787438 3.922606 5.467322 3.117158 5.151433 37 H 3.827428 4.627282 7.092537 3.850670 5.928582 38 H 5.212744 4.584443 6.350311 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328814 3.846623 40 H 6.949302 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390974 42 H 5.823628 3.155206 5.824949 4.845571 2.127998 43 H 2.452358 6.816065 11.106186 6.150547 6.684049 44 H 8.043673 6.192483 6.756523 4.633350 3.130160 45 H 4.439003 8.714945 12.667346 7.041114 8.082571 46 H 4.898493 7.388322 10.112012 3.882961 5.893243 47 H 6.779918 10.859155 14.518444 8.493553 9.732798 48 H 7.108314 9.846469 12.367450 6.149183 8.028223 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980662 2.254748 0.000000 9 N 7.612669 10.699694 12.769981 0.000000 10 C 3.203705 2.980869 4.424125 10.335186 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552065 2.430273 3.603374 10.355136 1.549004 13 C 4.652375 3.361871 4.203450 11.780954 1.536038 14 C 3.034609 5.407083 6.926121 10.128278 2.553860 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509601 4.206080 4.390740 12.886552 2.574251 17 C 5.475982 3.643512 4.508987 12.168149 2.548477 18 C 1.379310 6.027478 7.803358 6.864806 4.411489 19 C 6.842475 5.100149 4.861005 14.184863 3.864185 20 C 6.815486 4.634043 4.966954 13.524319 3.842718 21 C 6.049932 2.199939 1.323682 12.302939 3.533974 22 C 2.314203 6.502474 7.985703 7.765996 4.791800 23 C 7.380764 5.253308 5.111294 14.450157 4.328392 24 C 2.458302 6.739514 8.670766 5.389313 5.516485 25 C 6.441072 1.321873 1.355381 11.804560 4.085039 26 C 3.736076 7.975140 9.822387 4.831795 6.819248 27 C 2.841587 6.463039 8.567680 4.832244 5.547733 28 C 4.873932 8.822161 10.749105 3.509358 7.912672 29 C 4.224172 7.477079 9.611419 3.509702 6.841996 30 C 5.069769 8.601009 10.653781 2.595168 7.923356 31 C 6.470883 9.732158 11.800572 1.160012 9.244885 32 H 3.327988 4.960924 5.978873 10.940285 2.140712 33 H 2.964884 2.720524 4.198849 9.370314 2.164795 34 H 3.992214 3.305066 3.917076 10.999701 2.197761 35 H 2.808716 5.334818 7.110635 9.347832 2.830128 36 H 4.068723 5.512473 6.830424 11.092177 2.771375 37 H 3.274927 6.411614 7.883670 10.194400 3.500355 38 H 3.769811 1.992221 4.082005 9.654140 1.934947 39 H 5.247361 3.538584 4.824844 11.464482 2.713655 40 H 7.577937 5.923280 5.389239 15.027899 4.725701 41 H 7.554951 5.217143 5.567837 13.930184 4.711450 42 H 6.376075 3.227751 2.152911 12.899071 3.925112 43 H 3.356780 7.350608 8.733157 7.730565 5.807936 44 H 7.162088 2.101104 2.150446 12.003080 4.923933 45 H 4.091016 8.431492 10.132229 5.633758 7.126286 46 H 2.472864 5.647973 7.819007 5.649815 4.745287 47 H 5.836531 9.803142 11.670669 3.492225 8.900456 48 H 4.856594 7.561760 9.750271 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836893 4.492094 17 C 3.567531 3.638136 1.394850 3.628838 4.912952 18 C 3.672840 4.412576 5.890420 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860072 5.831909 20 C 4.745067 4.797674 2.438531 4.689777 6.168930 21 C 4.829896 2.528359 3.456517 6.032865 5.414472 22 C 3.915445 4.551715 6.182256 4.770527 2.436298 23 C 5.075605 5.073069 2.792453 5.193308 6.529554 24 C 4.941178 5.524740 7.021464 5.352906 3.586028 25 C 5.612396 3.475239 4.082853 6.531306 6.171834 26 C 6.160100 6.704162 8.326896 6.588555 4.722486 27 C 5.226342 5.711822 7.009543 5.442692 4.126749 28 C 7.354072 7.818020 9.424771 7.674228 5.972526 29 C 6.587742 6.982322 8.278099 6.710592 5.511432 30 C 7.538602 7.939895 9.404351 7.728039 6.302940 31 C 8.919309 9.263598 10.706120 9.042041 7.720027 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073248 35 H 2.167668 4.191982 3.541142 1.090550 2.755887 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726261 38 H 3.224550 2.424404 2.713397 3.781111 3.754933 39 H 3.755497 3.879911 2.130493 3.635175 4.939399 40 H 5.160319 5.068085 3.424301 5.640286 6.474512 41 H 5.626254 5.705571 3.422498 5.392883 7.024644 42 H 4.988225 2.864108 3.753014 6.272143 5.569778 43 H 4.950271 5.422287 7.181831 5.813752 3.495925 44 H 6.467464 4.458351 4.880813 7.254571 7.021086 45 H 6.338478 6.921601 8.607568 6.861605 4.845859 46 H 4.583632 5.064770 6.148612 4.728540 3.726975 47 H 8.289280 8.743633 10.415969 8.629982 6.866000 48 H 7.054996 7.381928 8.513974 7.065271 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796949 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513235 4.145796 6.840038 4.232421 4.778885 22 C 6.655882 7.280910 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900962 7.770104 1.475710 9.254449 9.142933 25 C 4.685400 4.171396 7.312135 5.296749 4.834331 26 C 9.124471 9.134624 2.509990 10.489725 10.501862 27 C 8.074410 7.529740 2.484105 9.380813 8.907819 28 C 10.313890 10.123489 3.780463 11.671818 11.503573 29 C 9.393276 8.695337 3.763727 10.681448 10.061749 30 C 10.435629 9.928701 4.269674 11.760288 11.305888 31 C 11.783405 11.148101 5.704807 13.093039 12.514816 32 H 2.751404 3.851868 4.310039 3.981762 4.822132 33 H 4.138312 4.472210 3.620806 5.461272 5.724143 34 H 2.923600 4.159664 4.700331 4.202383 5.157160 35 H 4.563386 3.834231 4.110420 5.585218 4.990108 36 H 3.374209 3.007348 5.356601 4.161290 3.855842 37 H 4.556242 4.632464 4.321514 5.524832 5.586086 38 H 3.997424 2.871702 4.913507 5.045312 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414565 4.632635 7.091799 4.060824 5.146067 43 H 7.573216 8.317969 2.212405 8.918444 9.575401 44 H 5.569862 4.710404 8.037831 6.064809 5.264540 45 H 9.262244 9.535612 2.740301 10.628132 10.875715 46 H 7.297629 6.559059 2.673466 8.561854 7.928767 47 H 11.253150 11.158436 4.654718 12.618740 12.536241 48 H 9.718696 8.766116 4.630887 10.953008 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844308 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337614 8.016572 0.000000 26 C 8.970028 3.031379 11.090907 1.400558 9.219896 27 C 7.913484 3.763513 9.722091 1.400302 7.723976 28 C 10.000736 4.411473 12.189549 2.421720 10.039201 29 C 9.061491 4.946475 10.952494 2.422072 8.679513 30 C 10.042863 5.207786 12.128157 2.794146 9.795102 31 C 11.274995 6.618959 13.399875 4.229302 10.875867 32 H 4.832795 4.220995 4.847034 5.694016 5.970495 33 H 3.238776 3.841952 6.110399 4.619025 3.884618 34 H 2.644441 4.520559 5.145932 5.959127 4.136297 35 H 6.343655 4.880918 5.734594 4.919094 6.513712 36 H 6.019736 5.791724 4.337014 6.413597 6.495821 37 H 6.910560 4.656837 5.955433 5.393356 7.551927 38 H 3.704337 5.656422 5.086937 5.589526 3.183996 39 H 4.594707 7.261948 3.369083 7.390196 4.181226 40 H 4.723391 8.516576 2.161418 9.974075 6.027772 41 H 5.582916 9.420941 2.144300 9.812209 5.307571 42 H 1.080323 6.936734 4.875453 8.215138 3.150750 43 H 7.627747 1.079889 9.814906 2.942623 8.521002 44 H 3.135670 8.553268 5.900994 8.606400 1.080418 45 H 9.185495 2.744346 11.344479 2.162237 9.660128 46 H 7.223687 4.025711 8.807943 2.146646 6.914981 47 H 10.900823 5.074523 13.184996 3.404342 11.001724 48 H 9.328950 5.884774 11.093804 3.405026 8.709090 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149693 8.073705 7.528163 8.391180 33 H 5.758970 4.830479 6.833909 6.069220 6.967594 34 H 7.025224 6.364645 8.232665 7.674841 8.519489 35 H 6.212845 4.763089 7.164320 5.943680 7.049497 36 H 7.669941 6.423724 8.739154 7.662463 8.737028 37 H 6.492261 5.654878 7.606774 6.901493 7.786384 38 H 6.949005 5.179099 7.790949 6.255653 7.490799 39 H 8.783240 6.971791 9.664344 8.044715 9.337185 40 H 11.151326 10.208016 12.382155 11.535914 12.559333 41 H 11.193959 9.449619 12.122894 10.524912 11.819771 42 H 9.272519 8.450275 10.385378 9.655863 10.560168 43 H 2.929256 4.299329 4.257652 5.299991 5.282688 44 H 9.813505 8.163246 10.525543 8.999708 10.154573 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282064 3.310855 0.000000 34 H 9.883846 2.593219 1.778188 0.000000 35 H 8.298835 3.058448 4.284852 4.731616 0.000000 36 H 10.024758 2.492395 4.744209 4.530219 1.775857 37 H 9.105260 2.474203 4.898339 4.856636 1.774408 38 H 8.657919 4.034870 2.573319 3.479222 3.482201 39 H 10.487606 4.308080 4.508497 4.616911 3.521168 40 H 13.918803 4.511528 6.141417 4.677856 6.460462 41 H 12.965129 5.798283 6.571212 6.156882 5.546331 42 H 11.840517 4.756653 3.631757 2.540476 6.742611 43 H 6.622563 5.156266 4.672196 5.294768 5.939024 44 H 11.140194 6.907514 4.774928 5.187968 7.120481 45 H 4.583584 6.827929 6.013188 7.077864 6.645001 46 H 4.597191 5.590506 4.285690 5.829753 3.961767 47 H 2.675920 8.947395 7.748284 9.090557 8.164316 48 H 2.675821 8.060440 6.520132 8.177938 6.189061 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816084 0.000000 39 H 3.154563 4.693017 2.392688 0.000000 40 H 4.968637 6.177921 6.022880 4.948371 0.000000 41 H 4.521354 6.287886 4.732908 2.493789 4.298143 42 H 6.245747 7.042995 4.521808 5.253119 4.320210 43 H 6.830257 5.623412 6.644902 8.319741 9.356410 44 H 7.183595 8.308029 3.707794 4.555659 6.826789 45 H 7.949655 6.654810 7.500704 9.294889 11.201956 46 H 5.632579 5.100789 4.220671 5.945026 9.441370 47 H 9.706946 8.492599 8.837142 10.725141 13.291806 48 H 7.933056 7.349326 6.311229 8.010022 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464139 7.607842 0.000000 44 H 5.538038 4.166698 9.360874 0.000000 45 H 11.637432 9.366110 2.295017 10.335479 0.000000 46 H 8.426569 7.829736 4.766121 7.324132 4.295011 47 H 13.175872 11.238857 4.714299 11.498345 2.454710 48 H 10.460502 10.016862 6.315923 8.906091 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555365084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134220176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 263 161. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000580 -0.000003559 -0.000002351 2 9 0.000000394 -0.000002306 -0.000000415 3 9 -0.000000329 0.000002049 0.000000507 4 8 -0.000000235 0.000001702 0.000000639 5 7 0.000000355 -0.000000947 0.000003314 6 7 0.000000097 -0.000000375 -0.000001671 7 7 0.000000031 0.000000639 0.000004284 8 7 0.000000209 -0.000000731 0.000005758 9 7 -0.000000297 0.000001977 -0.000000645 10 6 -0.000000057 0.000000209 0.000000164 11 6 0.000000040 -0.000000417 -0.000001778 12 6 0.000000242 -0.000001317 0.000001560 13 6 -0.000000106 0.000000688 0.000000245 14 6 -0.000000272 0.000001170 -0.000003132 15 6 0.000000132 -0.000001276 -0.000001853 16 6 0.000000029 -0.000000599 0.000000016 17 6 -0.000000415 0.000002436 0.000000624 18 6 0.000000235 -0.000001597 -0.000001871 19 6 0.000000117 -0.000000161 0.000000115 20 6 -0.000000543 0.000002929 0.000000706 21 6 0.000000356 -0.000001685 0.000004235 22 6 0.000000533 -0.000003263 -0.000002219 23 6 -0.000000308 0.000001626 0.000000346 24 6 0.000000085 -0.000000806 -0.000001590 25 6 -0.000000030 0.000000578 0.000005709 26 6 0.000000285 -0.000001751 -0.000002051 27 6 -0.000000164 0.000000851 -0.000000883 28 6 0.000000184 -0.000001049 -0.000001812 29 6 -0.000000282 0.000001583 -0.000000622 30 6 -0.000000116 0.000000626 -0.000001108 31 6 -0.000000393 0.000001314 -0.000000752 32 1 0.000000207 -0.000001406 -0.000002216 33 1 0.000000298 -0.000001522 0.000001643 34 1 0.000000498 -0.000002619 0.000001119 35 1 -0.000000446 0.000002212 -0.000002776 36 1 -0.000000382 0.000001783 -0.000003093 37 1 -0.000000234 0.000000717 -0.000004507 38 1 -0.000000298 0.000001821 0.000001957 39 1 -0.000000595 0.000003451 0.000000817 40 1 0.000000192 -0.000001186 -0.000000179 41 1 -0.000000741 0.000004301 0.000000985 42 1 0.000000600 -0.000002914 0.000003847 43 1 0.000000733 -0.000004452 -0.000002370 44 1 -0.000000138 0.000001652 0.000006713 45 1 0.000000496 -0.000003092 -0.000002678 46 1 -0.000000293 0.000001637 -0.000000489 47 1 0.000000268 -0.000001838 -0.000002208 48 1 -0.000000523 0.000002915 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000064 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 92 159 DE= -5.50D-11 DEPred=-2.30D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00315 0.00464 0.00494 0.00628 0.00733 Eigenvalues --- 0.00850 0.00947 0.01371 0.01540 0.01691 Eigenvalues --- 0.01768 0.01877 0.01967 0.02101 0.02108 Eigenvalues --- 0.02150 0.02167 0.02191 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02325 0.02424 0.02504 Eigenvalues --- 0.02526 0.02717 0.03261 0.03763 0.03977 Eigenvalues --- 0.05047 0.05331 0.05410 0.05571 0.05618 Eigenvalues --- 0.05698 0.06100 0.06456 0.06577 0.07312 Eigenvalues --- 0.07876 0.08186 0.08658 0.09348 0.12303 Eigenvalues --- 0.14668 0.15437 0.15742 0.15936 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16052 0.16132 0.16199 0.16605 0.17180 Eigenvalues --- 0.18056 0.19909 0.21962 0.22011 0.22294 Eigenvalues --- 0.22838 0.23111 0.23381 0.24099 0.24298 Eigenvalues --- 0.24564 0.24852 0.24936 0.25041 0.25471 Eigenvalues --- 0.25609 0.25872 0.26226 0.26980 0.28057 Eigenvalues --- 0.29033 0.29226 0.29973 0.31322 0.32361 Eigenvalues --- 0.32671 0.33106 0.34114 0.34514 0.34540 Eigenvalues --- 0.34635 0.34678 0.34805 0.35179 0.35199 Eigenvalues --- 0.35490 0.35498 0.35532 0.35636 0.35695 Eigenvalues --- 0.35809 0.35908 0.36024 0.36083 0.36308 Eigenvalues --- 0.36630 0.40968 0.41844 0.42313 0.42717 Eigenvalues --- 0.43127 0.43573 0.44767 0.45991 0.46515 Eigenvalues --- 0.46889 0.47223 0.47636 0.47807 0.48116 Eigenvalues --- 0.48550 0.49044 0.50205 0.50488 0.52353 Eigenvalues --- 0.53301 0.53518 0.55566 0.56610 0.62132 Eigenvalues --- 0.64818 0.66181 1.29420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.16183414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15093487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 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2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75780 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03749 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 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0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.866621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700263 2.596329 2 9 0 -3.549668 -1.002009 1.765908 3 9 0 -6.991682 -0.957351 -1.399754 4 8 0 -0.814807 0.237203 -1.265022 5 7 0 -2.120123 2.019275 0.700949 6 7 0 1.556027 -1.052317 0.249753 7 7 0 -1.849539 2.725946 -0.421244 8 7 0 -3.659754 3.572182 0.623218 9 7 0 8.633994 0.988729 -1.670985 10 6 0 -1.514324 -0.222069 -0.134154 11 6 0 -0.878576 -1.580381 0.289266 12 6 0 -1.368068 0.817731 1.004634 13 6 0 -2.998789 -0.433048 -0.467718 14 6 0 -0.819051 -2.561660 -0.885898 15 6 0 0.489754 -1.407735 0.898004 16 6 0 -3.943014 -0.807274 0.486949 17 6 0 -3.470909 -0.246515 -1.766916 18 6 0 2.659376 -0.983851 1.074635 19 6 0 -5.286035 -0.989786 0.207503 20 6 0 -4.810000 -0.418950 -2.100430 21 6 0 -3.204885 2.529800 1.300469 22 6 0 2.418030 -1.299644 2.383134 23 6 0 -5.695227 -0.787688 -1.101161 24 6 0 3.954500 -0.573915 0.498158 25 6 0 -2.799933 3.644694 -0.422014 26 6 0 5.152634 -0.726658 1.207178 27 6 0 3.991163 -0.017170 -0.786185 28 6 0 6.358192 -0.324374 0.655402 29 6 0 5.191297 0.386615 -1.349583 30 6 0 6.380421 0.235349 -0.627567 31 6 0 7.626710 0.651707 -1.204698 32 1 0 -1.529838 -1.997153 1.062293 33 1 0 -0.314046 1.082040 1.108815 34 1 0 -1.736542 0.429506 1.953004 35 1 0 -0.160757 -2.178904 -1.666569 36 1 0 -1.815326 -2.714720 -1.307440 37 1 0 -0.436292 -3.526736 -0.545875 38 1 0 -1.013353 1.183868 -1.365569 39 1 0 -2.758254 0.035231 -2.532144 40 1 0 -5.982872 -1.277184 0.984356 41 1 0 -5.163836 -0.271708 -3.113475 42 1 0 -3.614411 2.120724 2.212633 43 1 0 3.102980 -1.306414 3.217975 44 1 0 -2.867360 4.390613 -1.200706 45 1 0 5.153018 -1.174022 2.194831 46 1 0 3.064989 0.097218 -1.336628 47 1 0 7.281089 -0.447444 1.210454 48 1 0 5.211053 0.819329 -2.343346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755894 4.676630 0.000000 4 O 4.599491 4.266339 6.292765 0.000000 5 N 5.073809 3.507975 6.083202 2.957139 0.000000 6 N 2.560102 5.326292 8.705930 3.094876 4.811687 7 N 5.960353 4.644537 6.400453 2.824265 1.353484 8 N 7.159490 4.716045 5.975854 4.772971 2.188156 9 N 9.347890 12.814714 15.748732 9.487331 11.060702 10 C 3.850939 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106400 6.372678 2.392382 3.829940 12 C 3.663057 2.941151 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920820 4.113497 6.398377 2.824427 5.019545 15 C 1.744963 4.151482 7.839287 3.014363 4.312155 16 C 5.234458 1.352176 3.588390 3.734436 3.370179 17 C 6.251618 3.613560 3.610532 2.746044 3.612310 18 C 2.534284 6.247433 9.963243 4.362902 5.657032 19 C 6.542927 2.333184 2.343834 4.864742 4.395559 20 C 7.400461 4.108158 2.353839 4.134007 4.585641 21 C 5.943224 3.578992 5.813025 4.189298 1.340437 22 C 1.715500 6.006911 10.147418 5.110986 5.868543 23 C 7.498083 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622533 11.116115 5.149079 6.608086 25 C 7.097750 5.190468 6.301234 4.032665 2.089301 26 C 4.705409 8.724566 12.423112 6.530785 7.790340 27 C 4.969012 8.021672 11.040077 4.836460 6.611089 28 C 6.079410 9.992903 13.521962 7.446833 8.796396 29 C 6.287241 9.382912 12.256988 6.008558 7.767054 30 C 6.759310 10.289142 13.447377 7.223410 8.786728 31 C 8.190314 11.682068 14.707974 8.451903 10.025093 32 H 2.775153 2.359046 6.080674 3.304544 4.075622 33 H 3.333966 3.904393 7.419087 2.568971 2.075253 34 H 3.346747 2.317685 6.385989 3.352949 2.059646 35 H 4.388156 4.965048 6.944416 2.535073 5.202784 36 H 4.787444 3.922600 5.467315 3.117160 5.151430 37 H 3.827440 4.627278 7.092530 3.850673 5.928582 38 H 5.212732 4.584441 6.350307 0.972474 2.488642 39 H 6.458866 4.491710 4.493265 2.328815 3.846627 40 H 6.949312 2.570414 2.608443 5.836264 5.086039 41 H 8.353302 5.191075 2.597685 4.752875 5.390976 42 H 5.823618 3.155188 5.824933 4.845567 2.127998 43 H 2.452356 6.816076 11.106191 6.150535 6.684043 44 H 8.043658 6.192472 6.756506 4.633349 3.130160 45 H 4.439001 8.714948 12.667349 7.041099 8.082537 46 H 4.898497 7.388350 10.112010 3.882981 5.893336 47 H 6.779918 10.859161 14.518443 8.493542 9.732783 48 H 7.108317 9.846495 12.367445 6.149198 8.028308 6 7 8 9 10 6 N 0.000000 7 N 5.130632 0.000000 8 N 6.980676 2.254749 0.000000 9 N 7.612668 10.699731 12.770036 0.000000 10 C 3.203709 2.980870 4.424118 10.335194 0.000000 11 C 2.491527 4.471247 5.864757 10.046487 1.558355 12 C 3.552078 2.430273 3.603373 10.355164 1.549004 13 C 4.652376 3.361872 4.203437 11.780957 1.536038 14 C 3.034603 5.407087 6.926112 10.128261 2.553861 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509607 4.206079 4.390722 12.886561 2.574252 17 C 5.475980 3.643514 4.508974 12.168143 2.548477 18 C 1.379310 6.027484 7.803372 6.864806 4.411490 19 C 6.842478 5.100147 4.860983 14.184867 3.864185 20 C 6.815484 4.634044 4.966936 13.524310 3.842719 21 C 6.049946 2.199939 1.323682 12.302987 3.533968 22 C 2.314203 6.502466 7.985703 7.765999 4.791797 23 C 7.380764 5.253307 5.111272 14.450153 4.328392 24 C 2.458302 6.739530 8.670792 5.389313 5.516489 25 C 6.441085 1.321873 1.355382 11.804608 4.085036 26 C 3.736080 7.975127 9.822383 4.831795 6.819245 27 C 2.841581 6.463101 8.567753 4.832244 5.547749 28 C 4.873935 8.822158 10.749113 3.509358 7.912671 29 C 4.224167 7.477143 9.611498 3.509701 6.842011 30 C 5.069768 8.601039 10.653826 2.595168 7.923363 31 C 6.470882 9.732192 11.800624 1.160012 9.244893 32 H 3.327988 4.960923 5.978864 10.940283 2.140712 33 H 2.964901 2.720523 4.198853 9.370348 2.164795 34 H 3.992227 3.305066 3.917076 10.999730 2.197762 35 H 2.808708 5.334827 7.110632 9.347811 2.830131 36 H 4.068717 5.512474 6.830409 11.092159 2.771374 37 H 3.274921 6.411617 7.883661 10.194380 3.500355 38 H 3.769815 1.992225 4.082003 9.654153 1.934946 39 H 5.247355 3.538589 4.824835 11.464470 2.713656 40 H 7.577943 5.923277 5.389216 15.027907 4.725702 41 H 7.554946 5.217146 5.567821 13.930169 4.711450 42 H 6.376089 3.227751 2.152911 12.899121 3.925105 43 H 3.356780 7.350598 8.733157 7.730571 5.807931 44 H 7.162099 2.101103 2.150446 12.003129 4.923929 45 H 4.091025 8.431454 10.132195 5.633757 7.126278 46 H 2.472853 5.648073 7.819114 5.649814 4.745313 47 H 5.836536 9.803122 11.670659 3.492225 8.900452 48 H 4.856587 7.561853 9.750380 3.492463 7.155119 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166632 3.088525 1.393914 3.836890 4.492099 17 C 3.567530 3.638138 1.394850 3.628834 4.912950 18 C 3.672840 4.412585 5.890421 4.293323 2.217687 19 C 4.447604 4.387824 2.448954 4.860068 5.831913 20 C 4.745068 4.797676 2.438531 4.689773 6.168930 21 C 4.829890 2.528358 3.456506 6.032857 5.414473 22 C 3.915445 4.551712 6.182255 4.770529 2.436298 23 C 5.075606 5.073071 2.792454 5.193304 6.529556 24 C 4.941178 5.524757 7.021467 5.352899 3.586029 25 C 5.612393 3.475239 4.082844 6.531303 6.171834 26 C 6.160105 6.704157 8.326895 6.588567 4.722489 27 C 5.226336 5.711870 7.009551 5.442658 4.126746 28 C 7.354075 7.818022 9.424771 7.674234 5.972529 29 C 6.587736 6.982369 8.278106 6.710560 5.511429 30 C 7.538600 7.939920 9.404354 7.728026 6.302940 31 C 8.919307 9.263625 10.706123 9.042026 7.720026 32 H 1.093349 2.820118 2.635370 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746593 1.088989 2.863068 4.224715 3.073251 35 H 2.167668 4.191986 3.541141 1.090550 2.755884 36 H 2.171105 4.245461 2.704024 1.092561 3.447548 37 H 2.163648 4.706026 4.017885 1.092470 2.726263 38 H 3.224550 2.424405 2.713395 3.781113 3.754930 39 H 3.755496 3.879913 2.130493 3.635172 4.939395 40 H 5.160322 5.068086 3.424301 5.640282 6.474518 41 H 5.626254 5.705572 3.422498 5.392879 7.024642 42 H 4.988217 2.864106 3.753002 6.272132 5.569779 43 H 4.950271 5.422282 7.181830 5.813754 3.495924 44 H 6.467461 4.458350 4.880805 7.254569 7.021085 45 H 6.338488 6.921576 8.607565 6.861635 4.845866 46 H 4.583620 5.064844 6.148625 4.728483 3.726969 47 H 8.289286 8.743623 10.415966 8.629998 6.866004 48 H 7.054986 7.381992 8.513984 7.065224 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630845 6.796945 0.000000 19 C 1.383873 2.783067 7.992591 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513220 4.145786 6.840051 4.232405 4.778874 22 C 6.655888 7.280906 1.367532 8.011368 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384966 24 C 7.900970 7.770100 1.475710 9.254454 9.142929 25 C 4.685389 4.171388 7.312144 5.296735 4.834320 26 C 9.124475 9.134618 2.509991 10.489728 10.501859 27 C 8.074423 7.529738 2.484106 9.380821 8.907814 28 C 10.313895 10.123483 3.780464 11.671821 11.503568 29 C 9.393289 8.695334 3.763727 10.681455 10.061742 30 C 10.435637 9.928696 4.269674 11.760293 11.305882 31 C 11.783413 11.148095 5.704807 13.093044 12.514807 32 H 2.751409 3.851871 4.310040 3.981767 4.822137 33 H 4.138313 4.472210 3.620816 5.461273 5.724144 34 H 2.923604 4.159667 4.700341 4.202387 5.157164 35 H 4.563384 3.834227 4.110414 5.585214 4.990104 36 H 3.374202 3.007343 5.356598 4.161283 3.855836 37 H 4.556237 4.632460 4.321513 5.524826 5.586081 38 H 3.997422 2.871699 4.913506 5.045309 4.186117 39 H 3.350879 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865455 8.647696 1.082442 3.410000 41 H 3.839308 2.163299 8.902250 3.399921 1.083116 42 H 3.414548 4.632625 7.091813 4.060806 5.146055 43 H 7.573222 8.317965 2.212406 8.918451 9.575400 44 H 5.569851 4.710395 8.037838 6.064795 5.264528 45 H 9.262245 9.535608 2.740303 10.628135 10.875713 46 H 7.297647 6.559059 2.673466 8.561865 7.928763 47 H 11.253152 11.158429 4.654719 12.618742 12.536235 48 H 9.718711 8.766113 4.630887 10.953017 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793262 8.844623 0.000000 24 C 7.844333 2.537825 9.783699 0.000000 25 C 2.091393 7.716378 5.337601 8.016593 0.000000 26 C 8.970025 3.031376 11.090908 1.400558 9.219887 27 C 7.913552 3.763518 9.722092 1.400302 7.724045 28 C 10.000743 4.411472 12.189548 2.421720 10.039203 29 C 9.061562 4.946480 10.952493 2.422072 8.679587 30 C 10.042904 5.207789 12.128156 2.794147 9.795141 31 C 11.275041 6.618962 13.399872 4.229302 10.875912 32 H 4.832786 4.220996 4.847040 5.694017 5.970490 33 H 3.238779 3.841946 6.110399 4.619045 3.884620 34 H 2.644441 4.520558 5.145937 5.959144 4.136297 35 H 6.343652 4.880916 5.734590 4.919083 6.513714 36 H 6.019723 5.791726 4.337007 6.413589 6.495813 37 H 6.910552 4.656843 5.955428 5.393349 7.551924 38 H 3.704336 5.656413 5.086933 5.589531 3.183996 39 H 4.594702 7.261941 3.369082 7.390188 4.181222 40 H 4.723375 8.516587 2.161418 9.974084 6.027758 41 H 5.582907 9.420938 2.144300 9.812201 5.307561 42 H 1.080323 6.936738 4.875437 8.215164 3.150750 43 H 7.627748 1.079889 9.814910 2.942626 8.520997 44 H 3.135670 8.553262 5.900979 8.606419 1.080418 45 H 9.185463 2.744339 11.344481 2.162238 9.660090 46 H 7.223785 4.025718 8.807945 2.146646 6.915087 47 H 10.900813 5.074520 13.184995 3.404343 11.001707 48 H 9.329047 5.884780 11.093803 3.405026 8.709197 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803718 6.149688 8.073709 7.528158 8.391179 33 H 5.758963 4.830540 6.833912 6.069279 6.967625 34 H 7.025220 6.364691 8.232669 7.674887 8.519515 35 H 6.212855 4.763047 7.164324 5.943640 7.049479 36 H 7.669952 6.423691 8.739159 7.662429 8.737013 37 H 6.492282 5.654835 7.606786 6.901451 7.786368 38 H 6.948995 5.179128 7.790943 6.255682 7.490809 39 H 8.783232 6.971783 9.664335 8.044706 9.337176 40 H 11.151333 10.208028 12.382162 11.535925 12.559342 41 H 11.193953 9.449608 12.122885 10.524898 11.819759 42 H 9.272518 8.450341 10.385388 9.655931 10.560210 43 H 2.929250 4.299339 4.257651 5.300001 5.282693 44 H 9.813494 8.163316 10.525543 8.999784 10.154612 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282097 3.310852 0.000000 34 H 9.883873 2.593215 1.778188 0.000000 35 H 8.298815 3.058448 4.284858 4.731618 0.000000 36 H 10.024741 2.492396 4.744208 4.530216 1.775857 37 H 9.105242 2.474201 4.898342 4.856634 1.774408 38 H 8.657931 4.034869 2.573319 3.479223 3.482206 39 H 10.487595 4.308082 4.508497 4.616915 3.521165 40 H 13.918811 4.511534 6.141418 4.677861 6.460459 41 H 12.965114 5.798288 6.571212 6.156887 5.546326 42 H 11.840564 4.756641 3.631761 2.540475 6.742605 43 H 6.622568 5.156267 4.672188 5.294766 5.939023 44 H 11.140239 6.907509 4.774929 5.187968 7.120483 45 H 4.583583 6.827940 6.013156 7.077841 6.645029 46 H 4.597190 5.590497 4.285784 5.829820 3.961696 47 H 2.675920 8.947401 7.748272 9.090550 8.164330 48 H 2.675821 8.060432 6.520211 8.177999 6.189004 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816087 0.000000 39 H 3.154560 4.693014 2.392686 0.000000 40 H 4.968630 6.177916 6.022877 4.948371 0.000000 41 H 4.521349 6.287881 4.732905 2.493788 4.298142 42 H 6.245730 7.042982 4.521806 5.253113 4.320191 43 H 6.830259 5.623419 6.644892 8.319733 9.356422 44 H 7.183588 8.308027 3.707793 4.555654 6.826774 45 H 7.949684 6.654857 7.500682 9.294882 11.201962 46 H 5.632524 5.100715 4.220726 5.945021 9.441385 47 H 9.706961 8.492626 8.837128 10.725131 13.291812 48 H 7.933007 7.349264 6.311273 8.010013 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040851 0.000000 43 H 10.464135 7.607846 0.000000 44 H 5.538026 4.166697 9.360866 0.000000 45 H 11.637430 9.366081 2.294997 10.335439 0.000000 46 H 8.426557 7.829828 4.766134 7.324239 4.295011 47 H 13.175864 11.238850 4.714293 11.498326 2.454709 48 H 10.460486 10.016955 6.315936 8.906202 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554075742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132930550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2445 950. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000003514 -0.000002344 2 9 0.000000420 -0.000002318 -0.000000281 3 9 -0.000000456 0.000002050 0.000000445 4 8 -0.000000429 0.000001776 0.000000622 5 7 -0.000000112 -0.000000906 0.000003335 6 7 -0.000000102 -0.000000564 -0.000001525 7 7 -0.000000081 0.000000491 0.000004132 8 7 0.000000468 -0.000000850 0.000005731 9 7 -0.000000566 0.000001874 -0.000000512 10 6 -0.000000003 0.000000131 0.000000266 11 6 0.000000014 -0.000000298 -0.000001833 12 6 0.000000379 -0.000001430 0.000001413 13 6 -0.000000143 0.000000668 0.000000448 14 6 -0.000000290 0.000001198 -0.000003093 15 6 0.000000331 -0.000001210 -0.000002030 16 6 0.000000424 -0.000000470 -0.000000135 17 6 -0.000000505 0.000002493 0.000000491 18 6 0.000000381 -0.000001430 -0.000001699 19 6 -0.000000319 -0.000000165 -0.000000231 20 6 -0.000000404 0.000002932 0.000000670 21 6 0.000000511 -0.000001699 0.000004396 22 6 0.000000550 -0.000003371 -0.000002287 23 6 -0.000000112 0.000001561 0.000000721 24 6 0.000000118 -0.000000872 -0.000001635 25 6 0.000000066 0.000000719 0.000005674 26 6 0.000000188 -0.000001784 -0.000002219 27 6 -0.000000186 0.000000915 -0.000000732 28 6 0.000000044 -0.000001110 -0.000001923 29 6 -0.000000324 0.000001604 -0.000000553 30 6 -0.000000215 0.000000565 -0.000000965 31 6 0.000000148 0.000001528 -0.000001040 32 1 0.000000174 -0.000001482 -0.000002128 33 1 0.000000323 -0.000001476 0.000001655 34 1 0.000000433 -0.000002604 0.000001122 35 1 -0.000000466 0.000002208 -0.000002753 36 1 -0.000000409 0.000001743 -0.000003119 37 1 -0.000000191 0.000000696 -0.000004550 38 1 -0.000000208 0.000001850 0.000001952 39 1 -0.000000599 0.000003448 0.000000830 40 1 0.000000271 -0.000001174 -0.000000136 41 1 -0.000000731 0.000004299 0.000001010 42 1 0.000000538 -0.000002913 0.000003834 43 1 0.000000758 -0.000004422 -0.000002385 44 1 -0.000000185 0.000001677 0.000006709 45 1 0.000000498 -0.000003187 -0.000002625 46 1 -0.000000328 0.000001705 -0.000000492 47 1 0.000000312 -0.000001895 -0.000002216 48 1 -0.000000516 0.000003013 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000067 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= 7.28D-12 DEPred=-3.87D-11 R=-1.88D-01 Trust test=-1.88D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00315 0.00464 0.00494 0.00628 0.00733 Eigenvalues --- 0.00850 0.00947 0.01371 0.01540 0.01691 Eigenvalues --- 0.01768 0.01877 0.01967 0.02101 0.02108 Eigenvalues --- 0.02150 0.02167 0.02191 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02325 0.02424 0.02504 Eigenvalues --- 0.02526 0.02717 0.03261 0.03763 0.03977 Eigenvalues --- 0.05047 0.05331 0.05410 0.05571 0.05618 Eigenvalues --- 0.05698 0.06100 0.06456 0.06577 0.07312 Eigenvalues --- 0.07876 0.08186 0.08658 0.09348 0.12303 Eigenvalues --- 0.14668 0.15437 0.15742 0.15936 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16052 0.16132 0.16199 0.16605 0.17180 Eigenvalues --- 0.18056 0.19909 0.21962 0.22011 0.22294 Eigenvalues --- 0.22838 0.23111 0.23381 0.24099 0.24298 Eigenvalues --- 0.24564 0.24852 0.24936 0.25041 0.25471 Eigenvalues --- 0.25609 0.25872 0.26226 0.26980 0.28057 Eigenvalues --- 0.29033 0.29226 0.29973 0.31322 0.32361 Eigenvalues --- 0.32671 0.33106 0.34114 0.34514 0.34540 Eigenvalues --- 0.34635 0.34678 0.34805 0.35179 0.35199 Eigenvalues --- 0.35490 0.35498 0.35532 0.35636 0.35695 Eigenvalues --- 0.35809 0.35908 0.36024 0.36083 0.36308 Eigenvalues --- 0.36630 0.40968 0.41844 0.42313 0.42717 Eigenvalues --- 0.43127 0.43573 0.44767 0.45991 0.46515 Eigenvalues --- 0.46889 0.47223 0.47636 0.47807 0.48116 Eigenvalues --- 0.48550 0.49044 0.50205 0.50488 0.52353 Eigenvalues --- 0.53301 0.53518 0.55566 0.56610 0.62132 Eigenvalues --- 0.64818 0.66181 1.29420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.65703928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15093485D-03 Quartic linear search produced a step of -0.61448. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.970070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700268 2.596329 2 9 0 -3.549663 -1.002006 1.765912 3 9 0 -6.991687 -0.957354 -1.399739 4 8 0 -0.814810 0.237190 -1.265032 5 7 0 -2.120116 2.019275 0.700932 6 7 0 1.556025 -1.052320 0.249754 7 7 0 -1.849531 2.725939 -0.421266 8 7 0 -3.659732 3.572196 0.623203 9 7 0 8.633989 0.988749 -1.670972 10 6 0 -1.514324 -0.222076 -0.134159 11 6 0 -0.878578 -1.580386 0.289267 12 6 0 -1.368064 0.817731 1.004623 13 6 0 -2.998790 -0.433053 -0.467717 14 6 0 -0.819055 -2.561670 -0.885892 15 6 0 0.489752 -1.407740 0.898004 16 6 0 -3.943013 -0.807275 0.486954 17 6 0 -3.470914 -0.246523 -1.766914 18 6 0 2.659373 -0.983853 1.074637 19 6 0 -5.286035 -0.989786 0.207513 20 6 0 -4.810007 -0.418957 -2.100423 21 6 0 -3.204869 2.529814 1.300457 22 6 0 2.418028 -1.299647 2.383135 23 6 0 -5.695231 -0.787692 -1.101150 24 6 0 3.954497 -0.573913 0.498161 25 6 0 -2.799917 3.644696 -0.422035 26 6 0 5.152635 -0.726691 1.207166 27 6 0 3.991155 -0.017128 -0.786164 28 6 0 6.358193 -0.324403 0.655392 29 6 0 5.191288 0.386662 -1.349561 30 6 0 6.380416 0.235361 -0.627559 31 6 0 7.626705 0.651723 -1.204688 32 1 0 -1.529841 -1.997154 1.062296 33 1 0 -0.314042 1.082037 1.108802 34 1 0 -1.736540 0.429511 1.952995 35 1 0 -0.160764 -2.178916 -1.666568 36 1 0 -1.815331 -2.714735 -1.307431 37 1 0 -0.436292 -3.526744 -0.545867 38 1 0 -1.013351 1.183856 -1.365581 39 1 0 -2.758262 0.035220 -2.532146 40 1 0 -5.982870 -1.277181 0.984370 41 1 0 -5.163846 -0.271718 -3.113468 42 1 0 -3.614394 2.120746 2.212625 43 1 0 3.102978 -1.306414 3.217976 44 1 0 -2.867341 4.390611 -1.200730 45 1 0 5.153022 -1.174089 2.194804 46 1 0 3.064977 0.097287 -1.336596 47 1 0 7.281093 -0.447501 1.210432 48 1 0 5.211040 0.819408 -2.343310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599496 4.266339 6.292765 0.000000 5 N 5.073814 3.507980 6.083202 2.957138 0.000000 6 N 2.560102 5.326285 8.705931 3.094878 4.811680 7 N 5.960358 4.644542 6.400454 2.824263 1.353484 8 N 7.159494 4.716061 5.975872 4.772974 2.188156 9 N 9.347889 12.814705 15.748735 9.487330 11.060682 10 C 3.850941 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106397 6.372678 2.392383 3.829940 12 C 3.663062 2.941152 6.368439 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920818 4.113495 6.398380 2.824425 5.019544 15 C 1.744963 4.151476 7.839286 3.014366 4.312154 16 C 5.234454 1.352176 3.588391 3.734436 3.370182 17 C 6.251619 3.613560 3.610532 2.746043 3.612307 18 C 2.534284 6.247425 9.963243 4.362905 5.657026 19 C 6.542922 2.333184 2.343834 4.864742 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585639 21 C 5.943229 3.579007 5.813036 4.189300 1.340436 22 C 1.715500 6.006904 10.147416 5.110992 5.868543 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622524 11.116115 5.149081 6.608075 25 C 7.097755 5.190479 6.301246 4.032666 2.089301 26 C 4.705410 8.724562 12.423112 6.530791 7.790347 27 C 4.969010 8.021659 11.040078 4.836454 6.611053 28 C 6.079410 9.992897 13.521963 7.446837 8.796397 29 C 6.287239 9.382899 12.256989 6.008553 7.767018 30 C 6.759309 10.289133 13.447378 7.223410 8.786710 31 C 8.190313 11.682059 14.707977 8.451903 10.025074 32 H 2.775151 2.359041 6.080672 3.304545 4.075624 33 H 3.333971 3.904392 7.419086 2.568973 2.075253 34 H 3.346753 2.317683 6.385984 3.352949 2.059645 35 H 4.388157 4.965044 6.944416 2.535069 5.202780 36 H 4.787441 3.922599 5.467319 3.117162 5.151433 37 H 3.827434 4.627278 7.092536 3.850671 5.928582 38 H 5.212736 4.584443 6.350311 0.972474 2.488640 39 H 6.458869 4.491710 4.493266 2.328814 3.846622 40 H 6.949305 2.570413 2.608444 5.836263 5.086042 41 H 8.353302 5.191075 2.597685 4.752875 5.390973 42 H 5.823622 3.155206 5.824944 4.845569 2.127998 43 H 2.452357 6.816068 11.106188 6.150540 6.684042 44 H 8.043663 6.192484 6.756520 4.633350 3.130160 45 H 4.439003 8.714947 12.667347 7.041108 8.082559 46 H 4.898495 7.388333 10.112010 3.882968 5.893280 47 H 6.779918 10.859157 14.518443 8.493548 9.732794 48 H 7.108315 9.846480 12.367447 6.149189 8.028258 6 7 8 9 10 6 N 0.000000 7 N 5.130625 0.000000 8 N 6.980668 2.254749 0.000000 9 N 7.612669 10.699710 12.770004 0.000000 10 C 3.203707 2.980869 4.424124 10.335190 0.000000 11 C 2.491527 4.471246 5.864762 10.046488 1.558355 12 C 3.552072 2.430273 3.603374 10.355150 1.549004 13 C 4.652376 3.361872 4.203448 11.780955 1.536038 14 C 3.034606 5.407084 6.926119 10.128270 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547053 16 C 5.509603 4.206082 4.390738 12.886556 2.574251 17 C 5.475982 3.643512 4.508983 12.168147 2.548477 18 C 1.379310 6.027479 7.803362 6.864806 4.411489 19 C 6.842476 5.100150 4.861002 14.184865 3.864185 20 C 6.815486 4.634043 4.966949 13.524315 3.842719 21 C 6.049940 2.199939 1.323682 12.302960 3.533972 22 C 2.314203 6.502466 7.985699 7.765997 4.791798 23 C 7.380764 5.253308 5.111289 14.450155 4.328392 24 C 2.458302 6.739519 8.670775 5.389313 5.516486 25 C 6.441078 1.321873 1.355381 11.804580 4.085039 26 C 3.736077 7.975135 9.822385 4.831795 6.819247 27 C 2.841585 6.463063 8.567709 4.832244 5.547739 28 C 4.873932 8.822160 10.749108 3.509358 7.912672 29 C 4.224170 7.477104 9.611450 3.509701 6.842003 30 C 5.069768 8.601022 10.653799 2.595168 7.923359 31 C 6.470883 9.732173 11.800593 1.160012 9.244889 32 H 3.327988 4.960923 5.978871 10.940284 2.140712 33 H 2.964893 2.720524 4.198850 9.370331 2.164795 34 H 3.992222 3.305066 3.917076 10.999716 2.197761 35 H 2.808714 5.334820 7.110634 9.347824 2.830128 36 H 4.068721 5.512475 6.830422 11.092170 2.771376 37 H 3.274922 6.411615 7.883669 10.194388 3.500355 38 H 3.769812 1.992222 4.082004 9.654145 1.934946 39 H 5.247360 3.538584 4.824839 11.464477 2.713655 40 H 7.577939 5.923281 5.389237 15.027902 4.725701 41 H 7.554950 5.217143 5.567831 13.930177 4.711450 42 H 6.376083 3.227751 2.152911 12.899094 3.925111 43 H 3.356780 7.350599 8.733151 7.730568 5.807932 44 H 7.162092 2.101104 2.150446 12.003099 4.923932 45 H 4.091019 8.431476 10.132215 5.633757 7.126283 46 H 2.472860 5.648011 7.819048 5.649815 4.745297 47 H 5.836532 9.803135 11.670666 3.492225 8.900455 48 H 4.856591 7.561797 9.750314 3.492463 7.155107 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836890 4.492096 17 C 3.567532 3.638136 1.394850 3.628838 4.912951 18 C 3.672840 4.412580 5.890420 4.293325 2.217687 19 C 4.447603 4.387824 2.448954 4.860069 5.831910 20 C 4.745068 4.797674 2.438531 4.689777 6.168930 21 C 4.829895 2.528359 3.456514 6.032864 5.414473 22 C 3.915445 4.551712 6.182254 4.770529 2.436298 23 C 5.075605 5.073069 2.792453 5.193306 6.529555 24 C 4.941178 5.524748 7.021465 5.352903 3.586029 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160102 6.704161 8.326895 6.588559 4.722487 27 C 5.226340 5.711842 7.009546 5.442679 4.126748 28 C 7.354073 7.818023 9.424771 7.674229 5.972527 29 C 6.587739 6.982343 8.278102 6.710579 5.511431 30 C 7.538601 7.939907 9.404353 7.728033 6.302940 31 C 8.919308 9.263611 10.706121 9.042034 7.720026 32 H 1.093349 2.820119 2.635368 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624787 34 H 2.746594 1.088989 2.863065 4.224716 3.073251 35 H 2.167668 4.191983 3.541140 1.090550 2.755887 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726261 38 H 3.224550 2.424404 2.713397 3.781113 3.754931 39 H 3.755498 3.879911 2.130493 3.635177 4.939398 40 H 5.160319 5.068086 3.424301 5.640282 6.474514 41 H 5.626255 5.705570 3.422498 5.392883 7.024644 42 H 4.988223 2.864107 3.753011 6.272140 5.569780 43 H 4.950271 5.422282 7.181829 5.813755 3.495924 44 H 6.467464 4.458350 4.880812 7.254572 7.021085 45 H 6.338482 6.921593 8.607567 6.861616 4.845862 46 H 4.583628 5.064800 6.148617 4.728518 3.726973 47 H 8.289282 8.743631 10.415968 8.629987 6.866002 48 H 7.054992 7.381956 8.513978 7.065252 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796947 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513233 4.145792 6.840043 4.232418 4.778881 22 C 6.655883 7.280908 1.367531 8.011363 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770102 1.475710 9.254451 9.142931 25 C 4.685400 4.171393 7.312136 5.296748 4.834328 26 C 9.124473 9.134622 2.509990 10.489726 10.501861 27 C 8.074415 7.529739 2.484106 9.380816 8.907817 28 C 10.313892 10.123486 3.780464 11.671819 11.503571 29 C 9.393281 8.695336 3.763727 10.681451 10.061746 30 C 10.435632 9.928699 4.269674 11.760290 11.305885 31 C 11.783408 11.148099 5.704807 13.093041 12.514812 32 H 2.751405 3.851870 4.310040 3.981763 4.822135 33 H 4.138312 4.472210 3.620810 5.461272 5.724143 34 H 2.923600 4.159663 4.700337 4.202383 5.157159 35 H 4.563382 3.834228 4.110420 5.585213 4.990105 36 H 3.374204 3.007349 5.356601 4.161285 3.855842 37 H 4.556240 4.632465 4.321512 5.524830 5.586087 38 H 3.997425 2.871701 4.913505 5.045312 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414562 4.632631 7.091805 4.060821 5.146063 43 H 7.573217 8.317966 2.212405 8.918446 9.575400 44 H 5.569862 4.710401 8.037831 6.064809 5.264537 45 H 9.262244 9.535611 2.740301 10.628133 10.875714 46 H 7.297636 6.559059 2.673466 8.561858 7.928765 47 H 11.253151 11.158433 4.654719 12.618741 12.536238 48 H 9.718702 8.766115 4.630886 10.953011 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844318 2.537825 9.783698 0.000000 25 C 2.091393 7.716376 5.337612 8.016579 0.000000 26 C 8.970028 3.031378 11.090907 1.400558 9.219891 27 C 7.913511 3.763515 9.722091 1.400302 7.724002 28 C 10.000740 4.411473 12.189548 2.421720 10.039201 29 C 9.061520 4.946476 10.952493 2.422072 8.679542 30 C 10.042880 5.207787 12.128156 2.794146 9.795117 31 C 11.275015 6.618960 13.399874 4.229302 10.875885 32 H 4.832792 4.220996 4.847037 5.694017 5.970494 33 H 3.238776 3.841946 6.110399 4.619034 3.884618 34 H 2.644441 4.520558 5.145932 5.959136 4.136297 35 H 6.343654 4.880920 5.734590 4.919092 6.513712 36 H 6.019733 5.791725 4.337012 6.413594 6.495821 37 H 6.910559 4.656840 5.955433 5.393351 7.551927 38 H 3.704337 5.656415 5.086936 5.589527 3.183996 39 H 4.594704 7.261945 3.369083 7.390192 4.181223 40 H 4.723390 8.516580 2.161418 9.974079 6.027772 41 H 5.582912 9.420940 2.144300 9.812205 5.307567 42 H 1.080323 6.936734 4.875448 8.215149 3.150750 43 H 7.627743 1.079889 9.814907 2.942624 8.520994 44 H 3.135670 8.553260 5.900992 8.606405 1.080418 45 H 9.185483 2.744345 11.344479 2.162237 9.660113 46 H 7.223725 4.025714 8.807943 2.146646 6.915021 47 H 10.900821 5.074523 13.184996 3.404342 11.001717 48 H 9.328989 5.884776 11.093803 3.405026 8.709132 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073706 7.528161 8.391180 33 H 5.758969 4.830505 6.833913 6.069246 6.967609 34 H 7.025226 6.364666 8.232670 7.674862 8.519503 35 H 6.212850 4.763074 7.164323 5.943665 7.049491 36 H 7.669945 6.423712 8.739156 7.662450 8.737022 37 H 6.492266 5.654859 7.606775 6.901473 7.786374 38 H 6.949000 5.179109 7.790946 6.255664 7.490802 39 H 8.783237 6.971788 9.664340 8.044711 9.337181 40 H 11.151329 10.208021 12.382158 11.535918 12.559337 41 H 11.193956 9.449614 12.122890 10.524906 11.819766 42 H 9.272520 8.450302 10.385384 9.655891 10.560186 43 H 2.929254 4.299332 4.257652 5.299994 5.282690 44 H 9.813499 8.163271 10.525541 8.999737 10.154587 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282081 3.310853 0.000000 34 H 9.883861 2.593217 1.778188 0.000000 35 H 8.298827 3.058448 4.284855 4.731616 0.000000 36 H 10.024751 2.492395 4.744210 4.530217 1.775857 37 H 9.105249 2.474203 4.898340 4.856635 1.774408 38 H 8.657923 4.034869 2.573319 3.479222 3.482202 39 H 10.487601 4.308082 4.508497 4.616911 3.521167 40 H 13.918807 4.511530 6.141417 4.677857 6.460457 41 H 12.965122 5.798286 6.571212 6.156882 5.546328 42 H 11.840539 4.756650 3.631758 2.540476 6.742609 43 H 6.622565 5.156267 4.672188 5.294766 5.939027 44 H 11.140211 6.907513 4.774928 5.187968 7.120481 45 H 4.583584 6.827933 6.013177 7.077858 6.645013 46 H 4.597191 5.590502 4.285729 5.829781 3.961741 47 H 2.675920 8.947397 7.748282 9.090558 8.164323 48 H 2.675821 8.060437 6.520167 8.177965 6.189039 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816085 0.000000 39 H 3.154567 4.693019 2.392687 0.000000 40 H 4.968631 6.177919 6.022880 4.948371 0.000000 41 H 4.521356 6.287888 4.732907 2.493789 4.298143 42 H 6.245742 7.042992 4.521807 5.253116 4.320207 43 H 6.830259 5.623417 6.644894 8.319737 9.356414 44 H 7.183596 8.308029 3.707794 4.555656 6.826789 45 H 7.949666 6.654825 7.500694 9.294886 11.201958 46 H 5.632559 5.100759 4.220691 5.945024 9.441376 47 H 9.706951 8.492606 8.837136 10.725137 13.291808 48 H 7.933038 7.349299 6.311246 8.010018 11.864769 41 42 43 44 45 41 H 0.000000 42 H 6.040856 0.000000 43 H 10.464137 7.607840 0.000000 44 H 5.538034 4.166697 9.360864 0.000000 45 H 11.637431 9.366100 2.295011 10.335462 0.000000 46 H 8.426564 7.829773 4.766125 7.324172 4.295011 47 H 13.175869 11.238856 4.714298 11.498336 2.454710 48 H 10.460495 10.016900 6.315928 8.906134 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554360127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133215181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 840. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000003484 -0.000002318 2 9 0.000000402 -0.000002300 -0.000000339 3 9 -0.000000366 0.000002046 0.000000497 4 8 -0.000000289 0.000001695 0.000000684 5 7 0.000000150 -0.000000855 0.000003464 6 7 -0.000000055 -0.000000429 -0.000001691 7 7 0.000000022 0.000000567 0.000004211 8 7 0.000000276 -0.000000856 0.000005842 9 7 -0.000000404 0.000001938 -0.000000589 10 6 -0.000000056 0.000000181 0.000000182 11 6 0.000000025 -0.000000433 -0.000001812 12 6 0.000000260 -0.000001380 0.000001526 13 6 -0.000000154 0.000000683 0.000000237 14 6 -0.000000296 0.000001209 -0.000003133 15 6 0.000000250 -0.000001194 -0.000001941 16 6 0.000000149 -0.000000537 -0.000000122 17 6 -0.000000384 0.000002440 0.000000664 18 6 0.000000166 -0.000001529 -0.000001821 19 6 0.000000023 -0.000000165 0.000000065 20 6 -0.000000460 0.000002938 0.000000687 21 6 0.000000403 -0.000001735 0.000004262 22 6 0.000000554 -0.000003402 -0.000002145 23 6 -0.000000301 0.000001601 0.000000446 24 6 0.000000173 -0.000000822 -0.000001585 25 6 0.000000017 0.000000686 0.000005611 26 6 0.000000303 -0.000001763 -0.000002037 27 6 -0.000000174 0.000000879 -0.000000931 28 6 0.000000135 -0.000001096 -0.000001856 29 6 -0.000000285 0.000001627 -0.000000592 30 6 -0.000000156 0.000000616 -0.000001078 31 6 -0.000000199 0.000001389 -0.000000853 32 1 0.000000225 -0.000001436 -0.000002185 33 1 0.000000310 -0.000001499 0.000001636 34 1 0.000000504 -0.000002600 0.000001108 35 1 -0.000000449 0.000002200 -0.000002762 36 1 -0.000000369 0.000001778 -0.000003098 37 1 -0.000000228 0.000000708 -0.000004520 38 1 -0.000000273 0.000001821 0.000001942 39 1 -0.000000617 0.000003438 0.000000830 40 1 0.000000205 -0.000001183 -0.000000167 41 1 -0.000000748 0.000004297 0.000000977 42 1 0.000000615 -0.000002879 0.000003785 43 1 0.000000754 -0.000004453 -0.000002386 44 1 -0.000000155 0.000001672 0.000006691 45 1 0.000000481 -0.000003127 -0.000002672 46 1 -0.000000324 0.000001663 -0.000000485 47 1 0.000000286 -0.000001861 -0.000002206 48 1 -0.000000528 0.000002947 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000024 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 92 161 DE= 3.00D-11 DEPred=-1.97D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00312 0.00436 0.00480 0.00627 0.00734 Eigenvalues --- 0.00850 0.00946 0.01366 0.01540 0.01691 Eigenvalues --- 0.01768 0.01877 0.01967 0.02101 0.02108 Eigenvalues --- 0.02150 0.02167 0.02190 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02325 0.02424 0.02504 Eigenvalues --- 0.02526 0.02717 0.03260 0.03753 0.03976 Eigenvalues --- 0.05047 0.05331 0.05408 0.05571 0.05617 Eigenvalues --- 0.05698 0.06101 0.06456 0.06577 0.07312 Eigenvalues --- 0.07875 0.08186 0.08660 0.09348 0.12303 Eigenvalues --- 0.14669 0.15438 0.15742 0.15935 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16052 0.16132 0.16197 0.16601 0.17180 Eigenvalues --- 0.18055 0.19903 0.21956 0.22007 0.22290 Eigenvalues --- 0.22836 0.23113 0.23382 0.24099 0.24293 Eigenvalues --- 0.24566 0.24857 0.24935 0.25043 0.25473 Eigenvalues --- 0.25617 0.25877 0.26226 0.26979 0.28055 Eigenvalues --- 0.29028 0.29224 0.29974 0.31313 0.32361 Eigenvalues --- 0.32670 0.33098 0.34096 0.34514 0.34540 Eigenvalues --- 0.34638 0.34678 0.34807 0.35178 0.35207 Eigenvalues --- 0.35490 0.35498 0.35536 0.35635 0.35695 Eigenvalues --- 0.35812 0.35904 0.36029 0.36083 0.36309 Eigenvalues --- 0.36633 0.40960 0.41851 0.42314 0.42715 Eigenvalues --- 0.43135 0.43576 0.44766 0.45990 0.46517 Eigenvalues --- 0.46890 0.47208 0.47636 0.47803 0.48107 Eigenvalues --- 0.48542 0.49046 0.50244 0.50495 0.52353 Eigenvalues --- 0.53222 0.53517 0.55556 0.56597 0.62108 Eigenvalues --- 0.64795 0.66141 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.37076305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11934316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.091304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700261 2.596330 2 9 0 -3.549667 -1.002006 1.765910 3 9 0 -6.991683 -0.957354 -1.399750 4 8 0 -0.814808 0.237200 -1.265025 5 7 0 -2.120123 2.019275 0.700944 6 7 0 1.556027 -1.052317 0.249753 7 7 0 -1.849539 2.725944 -0.421250 8 7 0 -3.659749 3.572186 0.623215 9 7 0 8.633995 0.988732 -1.670981 10 6 0 -1.514324 -0.222070 -0.134155 11 6 0 -0.878576 -1.580382 0.289267 12 6 0 -1.368068 0.817732 1.004631 13 6 0 -2.998789 -0.433050 -0.467718 14 6 0 -0.819051 -2.561661 -0.885896 15 6 0 0.489753 -1.407735 0.898004 16 6 0 -3.943014 -0.807274 0.486950 17 6 0 -3.470910 -0.246518 -1.766915 18 6 0 2.659375 -0.983851 1.074635 19 6 0 -5.286035 -0.989786 0.207506 20 6 0 -4.810002 -0.418954 -2.100428 21 6 0 -3.204882 2.529805 1.300466 22 6 0 2.418030 -1.299643 2.383135 23 6 0 -5.695228 -0.787691 -1.101158 24 6 0 3.954500 -0.573915 0.498159 25 6 0 -2.799931 3.644695 -0.422020 26 6 0 5.152635 -0.726671 1.207173 27 6 0 3.991162 -0.017156 -0.786178 28 6 0 6.358193 -0.324386 0.655398 29 6 0 5.191296 0.386630 -1.349576 30 6 0 6.380421 0.235351 -0.627564 31 6 0 7.626710 0.651709 -1.204695 32 1 0 -1.529839 -1.997153 1.062294 33 1 0 -0.314046 1.082041 1.108811 34 1 0 -1.736542 0.429508 1.953001 35 1 0 -0.160760 -2.178906 -1.666569 36 1 0 -1.815327 -2.714724 -1.307437 37 1 0 -0.436290 -3.526736 -0.545873 38 1 0 -1.013353 1.183866 -1.365572 39 1 0 -2.758256 0.035226 -2.532145 40 1 0 -5.982872 -1.277183 0.984360 41 1 0 -5.163838 -0.271714 -3.113474 42 1 0 -3.614407 2.120730 2.212631 43 1 0 3.102980 -1.306412 3.217976 44 1 0 -2.867357 4.390613 -1.200713 45 1 0 5.153020 -1.174046 2.194821 46 1 0 3.064986 0.097242 -1.336617 47 1 0 7.281091 -0.447466 1.210446 48 1 0 5.211050 0.819355 -2.343334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073810 3.507975 6.083201 2.957139 0.000000 6 N 2.560102 5.326291 8.705931 3.094878 4.811686 7 N 5.960353 4.644536 6.400452 2.824265 1.353484 8 N 7.159490 4.716048 5.975860 4.772973 2.188156 9 N 9.347890 12.814713 15.748734 9.487332 11.060700 10 C 3.850939 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372678 2.392382 3.829940 12 C 3.663058 2.941151 6.368440 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920820 4.113497 6.398377 2.824426 5.019544 15 C 1.744963 4.151481 7.839286 3.014363 4.312155 16 C 5.234457 1.352176 3.588390 3.734436 3.370179 17 C 6.251618 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247431 9.963243 4.362904 5.657032 19 C 6.542925 2.333184 2.343834 4.864742 4.395558 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943224 3.578995 5.813029 4.189300 1.340436 22 C 1.715500 6.006910 10.147418 5.110988 5.868544 23 C 7.498081 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622531 11.116115 5.149080 6.608086 25 C 7.097750 5.190469 6.301238 4.032666 2.089301 26 C 4.705409 8.724566 12.423113 6.530788 7.790345 27 C 4.969011 8.021669 11.040078 4.836459 6.611080 28 C 6.079410 9.992902 13.521963 7.446835 8.796400 29 C 6.287240 9.382909 12.256989 6.008558 7.767046 30 C 6.759310 10.289140 13.447378 7.223412 8.786726 31 C 8.190313 11.682066 14.707976 8.451905 10.025091 32 H 2.775152 2.359046 6.080673 3.304544 4.075622 33 H 3.333967 3.904392 7.419087 2.568971 2.075253 34 H 3.346747 2.317684 6.385988 3.352949 2.059646 35 H 4.388157 4.965047 6.944415 2.535071 5.202782 36 H 4.787443 3.922601 5.467316 3.117161 5.151431 37 H 3.827439 4.627280 7.092532 3.850672 5.928582 38 H 5.212732 4.584442 6.350309 0.972474 2.488642 39 H 6.458866 4.491710 4.493266 2.328815 3.846626 40 H 6.949310 2.570413 2.608443 5.836263 5.086039 41 H 8.353302 5.191075 2.597685 4.752875 5.390976 42 H 5.823618 3.155192 5.824938 4.845568 2.127998 43 H 2.452357 6.816074 11.106190 6.150536 6.684043 44 H 8.043659 6.192474 6.756510 4.633350 3.130160 45 H 4.439002 8.714948 12.667348 7.041103 8.082547 46 H 4.898496 7.388346 10.112011 3.882978 5.893320 47 H 6.779918 10.859161 14.518443 8.493545 9.732791 48 H 7.108317 9.846492 12.367447 6.149197 8.028295 6 7 8 9 10 6 N 0.000000 7 N 5.130632 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699730 12.770031 0.000000 10 C 3.203709 2.980870 4.424120 10.335194 0.000000 11 C 2.491527 4.471247 5.864759 10.046488 1.558355 12 C 3.552077 2.430273 3.603373 10.355163 1.549004 13 C 4.652377 3.361871 4.203441 11.780958 1.536038 14 C 3.034603 5.407086 6.926115 10.128264 2.553861 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509606 4.206078 4.390726 12.886561 2.574251 17 C 5.475980 3.643514 4.508978 12.168145 2.548477 18 C 1.379310 6.027484 7.803370 6.864806 4.411491 19 C 6.842478 5.100146 4.860989 14.184868 3.864185 20 C 6.815484 4.634044 4.966942 13.524313 3.842719 21 C 6.049946 2.199939 1.323682 12.302983 3.533969 22 C 2.314203 6.502467 7.985702 7.765998 4.791797 23 C 7.380764 5.253306 5.111278 14.450155 4.328392 24 C 2.458302 6.739530 8.670789 5.389313 5.516489 25 C 6.441085 1.321873 1.355382 11.804605 4.085037 26 C 3.736079 7.975134 9.822387 4.831795 6.819246 27 C 2.841583 6.463092 8.567742 4.832244 5.547747 28 C 4.873934 8.822163 10.749115 3.509358 7.912673 29 C 4.224169 7.477134 9.611486 3.509701 6.842010 30 C 5.069768 8.601038 10.653822 2.595168 7.923363 31 C 6.470883 9.732191 11.800619 1.160012 9.244893 32 H 3.327988 4.960923 5.978866 10.940283 2.140712 33 H 2.964901 2.720523 4.198852 9.370345 2.164795 34 H 3.992226 3.305066 3.917076 10.999727 2.197762 35 H 2.808709 5.334824 7.110632 9.347815 2.830129 36 H 4.068718 5.512474 6.830414 11.092162 2.771374 37 H 3.274920 6.411616 7.883664 10.194380 3.500355 38 H 3.769815 1.992224 4.082004 9.654153 1.934946 39 H 5.247356 3.538588 4.824839 11.464474 2.713655 40 H 7.577942 5.923277 5.389221 15.027907 4.725702 41 H 7.554947 5.217145 5.567827 13.930172 4.711450 42 H 6.376088 3.227751 2.152911 12.899116 3.925107 43 H 3.356780 7.350599 8.733155 7.730569 5.807932 44 H 7.162099 2.101104 2.150446 12.003126 4.923930 45 H 4.091023 8.431465 10.132205 5.633757 7.126280 46 H 2.472856 5.648056 7.819095 5.649815 4.745309 47 H 5.836534 9.803131 11.670665 3.492225 8.900454 48 H 4.856588 7.561839 9.750362 3.492463 7.155117 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166631 3.088525 1.393913 3.836890 4.492098 17 C 3.567530 3.638137 1.394850 3.628834 4.912950 18 C 3.672840 4.412584 5.890421 4.293323 2.217687 19 C 4.447604 4.387824 2.448954 4.860068 5.831912 20 C 4.745067 4.797676 2.438531 4.689773 6.168929 21 C 4.829892 2.528358 3.456509 6.032859 5.414473 22 C 3.915445 4.551713 6.182255 4.770529 2.436298 23 C 5.075606 5.073070 2.792454 5.193304 6.529555 24 C 4.941178 5.524756 7.021467 5.352900 3.586029 25 C 5.612394 3.475239 4.082847 6.531304 6.171834 26 C 6.160104 6.704160 8.326896 6.588563 4.722488 27 C 5.226337 5.711863 7.009551 5.442665 4.126747 28 C 7.354074 7.818025 9.424772 7.674231 5.972528 29 C 6.587737 6.982363 8.278106 6.710566 5.511430 30 C 7.538601 7.939918 9.404355 7.728028 6.302940 31 C 8.919307 9.263623 10.706123 9.042028 7.720026 32 H 1.093349 2.820119 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746593 1.088989 2.863067 4.224715 3.073251 35 H 2.167668 4.191985 3.541140 1.090550 2.755886 36 H 2.171105 4.245462 2.704025 1.092561 3.447548 37 H 2.163648 4.706026 4.017886 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781113 3.754930 39 H 3.755496 3.879913 2.130493 3.635172 4.939396 40 H 5.160321 5.068086 3.424301 5.640282 6.474517 41 H 5.626253 5.705572 3.422498 5.392878 7.024642 42 H 4.988219 2.864107 3.753005 6.272135 5.569779 43 H 4.950271 5.422283 7.181830 5.813754 3.495924 44 H 6.467462 4.458350 4.880807 7.254570 7.021086 45 H 6.338486 6.921584 8.607566 6.861627 4.845864 46 H 4.583624 5.064832 6.148624 4.728495 3.726971 47 H 8.289284 8.743628 10.415968 8.629993 6.866003 48 H 7.054989 7.381982 8.513984 7.065233 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383873 2.783067 7.992590 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513224 4.145790 6.840050 4.232409 4.778878 22 C 6.655887 7.280907 1.367531 8.011367 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770101 1.475710 9.254454 9.142930 25 C 4.685391 4.171391 7.312143 5.296738 4.834324 26 C 9.124475 9.134620 2.509990 10.489728 10.501859 27 C 8.074422 7.529739 2.484106 9.380821 8.907815 28 C 10.313895 10.123485 3.780464 11.671822 11.503569 29 C 9.393287 8.695335 3.763727 10.681455 10.061744 30 C 10.435637 9.928698 4.269674 11.760293 11.305883 31 C 11.783413 11.148098 5.704807 13.093044 12.514810 32 H 2.751408 3.851870 4.310040 3.981766 4.822136 33 H 4.138313 4.472210 3.620816 5.461272 5.724144 34 H 2.923603 4.159666 4.700340 4.202387 5.157163 35 H 4.563383 3.834226 4.110416 5.585213 4.990102 36 H 3.374203 3.007344 5.356599 4.161283 3.855837 37 H 4.556239 4.632461 4.321511 5.524828 5.586082 38 H 3.997423 2.871700 4.913506 5.045310 4.186118 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163299 8.902251 3.399921 1.083116 42 H 3.414552 4.632629 7.091812 4.060811 5.146059 43 H 7.573220 8.317965 2.212405 8.918450 9.575400 44 H 5.569854 4.710398 8.037838 6.064798 5.264531 45 H 9.262245 9.535609 2.740302 10.628135 10.875713 46 H 7.297645 6.559060 2.673466 8.561863 7.928764 47 H 11.253152 11.158431 4.654719 12.618742 12.536237 48 H 9.718710 8.766115 4.630887 10.953016 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793266 8.844622 0.000000 24 C 7.844331 2.537825 9.783699 0.000000 25 C 2.091393 7.716378 5.337604 8.016592 0.000000 26 C 8.970029 3.031377 11.090908 1.400558 9.219892 27 C 7.913541 3.763517 9.722092 1.400302 7.724035 28 C 10.000746 4.411472 12.189549 2.421720 10.039207 29 C 9.061552 4.946478 10.952494 2.422072 8.679577 30 C 10.042900 5.207788 12.128157 2.794147 9.795138 31 C 11.275037 6.618961 13.399874 4.229302 10.875909 32 H 4.832788 4.220996 4.847039 5.694017 5.970491 33 H 3.238778 3.841947 6.110399 4.619044 3.884619 34 H 2.644441 4.520558 5.145936 5.959143 4.136297 35 H 6.343653 4.880918 5.734588 4.919086 6.513713 36 H 6.019726 5.791725 4.337008 6.413590 6.495816 37 H 6.910554 4.656842 5.955429 5.393347 7.551925 38 H 3.704337 5.656413 5.086934 5.589531 3.183997 39 H 4.594704 7.261942 3.369082 7.390189 4.181224 40 H 4.723379 8.516585 2.161418 9.974083 6.027761 41 H 5.582910 9.420938 2.144300 9.812202 5.307565 42 H 1.080323 6.936737 4.875442 8.215161 3.150750 43 H 7.627746 1.079889 9.814909 2.942625 8.520997 44 H 3.135670 8.553262 5.900982 8.606419 1.080418 45 H 9.185472 2.744341 11.344480 2.162237 9.660101 46 H 7.223767 4.025717 8.807945 2.146646 6.915068 47 H 10.900820 5.074521 13.184996 3.404343 11.001715 48 H 9.329031 5.884779 11.093804 3.405026 8.709180 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435155 32 H 6.803717 6.149689 8.073708 7.528159 8.391180 33 H 5.758968 4.830531 6.833915 6.069271 6.967622 34 H 7.025223 6.364684 8.232671 7.674880 8.519513 35 H 6.212853 4.763056 7.164323 5.943648 7.049483 36 H 7.669948 6.423698 8.739157 7.662436 8.737016 37 H 6.492274 5.654841 7.606780 6.901456 7.786368 38 H 6.948998 5.179123 7.790946 6.255678 7.490809 39 H 8.783233 6.971785 9.664337 8.044708 9.337178 40 H 11.151332 10.208027 12.382161 11.535924 12.559341 41 H 11.193954 9.449610 12.122887 10.524902 11.819762 42 H 9.272521 8.450330 10.385389 9.655921 10.560205 43 H 2.929251 4.299337 4.257651 5.299998 5.282692 44 H 9.813500 8.163305 10.525548 8.999774 10.154610 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282095 3.310853 0.000000 34 H 9.883871 2.593216 1.778188 0.000000 35 H 8.298819 3.058448 4.284857 4.731617 0.000000 36 H 10.024744 2.492396 4.744209 4.530216 1.775857 37 H 9.105242 2.474202 4.898342 4.856634 1.774408 38 H 8.657931 4.034869 2.573319 3.479223 3.482204 39 H 10.487598 4.308082 4.508497 4.616914 3.521163 40 H 13.918811 4.511533 6.141418 4.677860 6.460458 41 H 12.965118 5.798287 6.571212 6.156886 5.546324 42 H 11.840559 4.756644 3.631759 2.540476 6.742606 43 H 6.622567 5.156267 4.672189 5.294766 5.939025 44 H 11.140237 6.907511 4.774929 5.187968 7.120482 45 H 4.583583 6.827937 6.013165 7.077848 6.645023 46 H 4.597191 5.590499 4.285768 5.829808 3.961711 47 H 2.675920 8.947399 7.748279 9.090554 8.164327 48 H 2.675821 8.060434 6.520199 8.177990 6.189016 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816086 0.000000 39 H 3.154561 4.693014 2.392687 0.000000 40 H 4.968631 6.177918 6.022878 4.948371 0.000000 41 H 4.521349 6.287882 4.732906 2.493788 4.298143 42 H 6.245734 7.042986 4.521807 5.253116 4.320196 43 H 6.830259 5.623418 6.644892 8.319734 9.356419 44 H 7.183591 8.308028 3.707794 4.555657 6.826777 45 H 7.949677 6.654844 7.500687 9.294883 11.201961 46 H 5.632536 5.100729 4.220716 5.945022 9.441383 47 H 9.706957 8.492616 8.837133 10.725133 13.291811 48 H 7.933018 7.349274 6.311266 8.010016 11.864776 41 42 43 44 45 41 H 0.000000 42 H 6.040855 0.000000 43 H 10.464136 7.607845 0.000000 44 H 5.538030 4.166697 9.360867 0.000000 45 H 11.637430 9.366090 2.295001 10.335451 0.000000 46 H 8.426559 7.829812 4.766131 7.324221 4.295011 47 H 13.175866 11.238855 4.714295 11.498335 2.454709 48 H 10.460490 10.016940 6.315933 8.906185 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553597754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132452642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2117 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2286 2030. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000521 -0.000003568 -0.000002369 2 9 0.000000414 -0.000002309 -0.000000343 3 9 -0.000000401 0.000002061 0.000000477 4 8 -0.000000339 0.000001728 0.000000594 5 7 0.000000141 -0.000000944 0.000003254 6 7 0.000000044 -0.000000448 -0.000001543 7 7 -0.000000107 0.000000530 0.000004130 8 7 0.000000398 -0.000000688 0.000005751 9 7 -0.000000534 0.000001913 -0.000000531 10 6 0.000000008 0.000000166 0.000000269 11 6 0.000000026 -0.000000329 -0.000001808 12 6 0.000000313 -0.000001416 0.000001463 13 6 -0.000000086 0.000000683 0.000000365 14 6 -0.000000279 0.000001178 -0.000003112 15 6 0.000000206 -0.000001279 -0.000001935 16 6 0.000000243 -0.000000546 0.000000021 17 6 -0.000000529 0.000002471 0.000000464 18 6 0.000000387 -0.000001498 -0.000001788 19 6 -0.000000209 -0.000000152 -0.000000157 20 6 -0.000000480 0.000002921 0.000000710 21 6 0.000000425 -0.000001650 0.000004340 22 6 0.000000557 -0.000003292 -0.000002312 23 6 -0.000000137 0.000001589 0.000000588 24 6 0.000000096 -0.000000856 -0.000001618 25 6 0.000000036 0.000000575 0.000005739 26 6 0.000000146 -0.000001845 -0.000002213 27 6 -0.000000213 0.000000913 -0.000000676 28 6 0.000000102 -0.000001221 -0.000001758 29 6 -0.000000464 0.000001691 -0.000000613 30 6 -0.000000271 0.000000571 -0.000000975 31 6 0.000000237 0.000001527 -0.000001060 32 1 0.000000193 -0.000001458 -0.000002162 33 1 0.000000311 -0.000001502 0.000001646 34 1 0.000000454 -0.000002607 0.000001126 35 1 -0.000000458 0.000002209 -0.000002759 36 1 -0.000000405 0.000001758 -0.000003106 37 1 -0.000000208 0.000000702 -0.000004528 38 1 -0.000000257 0.000001857 0.000001957 39 1 -0.000000579 0.000003450 0.000000824 40 1 0.000000252 -0.000001174 -0.000000149 41 1 -0.000000730 0.000004300 0.000001010 42 1 0.000000555 -0.000002910 0.000003890 43 1 0.000000742 -0.000004427 -0.000002383 44 1 -0.000000166 0.000001666 0.000006713 45 1 0.000000521 -0.000003211 -0.000002698 46 1 -0.000000302 0.000001743 -0.000000465 47 1 0.000000335 -0.000001933 -0.000002247 48 1 -0.000000508 0.000003063 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001854 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 0.000000109 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= 1.96D-11 DEPred=-6.09D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00312 0.00436 0.00480 0.00627 0.00734 Eigenvalues --- 0.00850 0.00946 0.01366 0.01540 0.01691 Eigenvalues --- 0.01768 0.01877 0.01967 0.02101 0.02108 Eigenvalues --- 0.02150 0.02167 0.02190 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02325 0.02424 0.02504 Eigenvalues --- 0.02526 0.02717 0.03260 0.03753 0.03976 Eigenvalues --- 0.05047 0.05331 0.05408 0.05571 0.05617 Eigenvalues --- 0.05698 0.06101 0.06456 0.06577 0.07312 Eigenvalues --- 0.07875 0.08186 0.08660 0.09348 0.12303 Eigenvalues --- 0.14669 0.15438 0.15742 0.15935 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16052 0.16132 0.16197 0.16601 0.17180 Eigenvalues --- 0.18055 0.19903 0.21956 0.22007 0.22290 Eigenvalues --- 0.22836 0.23113 0.23382 0.24099 0.24293 Eigenvalues --- 0.24566 0.24857 0.24935 0.25043 0.25473 Eigenvalues --- 0.25617 0.25877 0.26226 0.26979 0.28055 Eigenvalues --- 0.29028 0.29224 0.29974 0.31313 0.32361 Eigenvalues --- 0.32670 0.33098 0.34096 0.34514 0.34540 Eigenvalues --- 0.34638 0.34678 0.34807 0.35178 0.35207 Eigenvalues --- 0.35490 0.35498 0.35536 0.35635 0.35695 Eigenvalues --- 0.35812 0.35904 0.36029 0.36083 0.36309 Eigenvalues --- 0.36633 0.40960 0.41851 0.42314 0.42715 Eigenvalues --- 0.43135 0.43576 0.44766 0.45990 0.46517 Eigenvalues --- 0.46890 0.47208 0.47636 0.47803 0.48107 Eigenvalues --- 0.48542 0.49046 0.50244 0.50495 0.52353 Eigenvalues --- 0.53222 0.53517 0.55556 0.56597 0.62108 Eigenvalues --- 0.64795 0.66141 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.13482250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11934313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19210 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12506 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 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2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00001 -0.00001 3.12250 D5 -2.84359 -0.00000 0.00000 0.00001 0.00001 -2.84358 D6 -0.75781 0.00000 0.00000 0.00001 0.00001 -0.75780 D7 1.35526 0.00000 0.00000 0.00001 0.00001 1.35527 D8 3.03749 0.00000 0.00000 0.00002 0.00002 3.03751 D9 0.00976 0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D11 1.05868 0.00000 0.00000 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0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.176556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700289 2.596326 2 9 0 -3.549649 -1.001988 1.765927 3 9 0 -6.991702 -0.957358 -1.399694 4 8 0 -0.814819 0.237158 -1.265057 5 7 0 -2.120097 2.019276 0.700890 6 7 0 1.556020 -1.052325 0.249755 7 7 0 -1.849517 2.725919 -0.421321 8 7 0 -3.659683 3.572227 0.623164 9 7 0 8.633979 0.988805 -1.670935 10 6 0 -1.514324 -0.222089 -0.134172 11 6 0 -0.878582 -1.580398 0.289267 12 6 0 -1.368052 0.817731 1.004594 13 6 0 -2.998795 -0.433064 -0.467715 14 6 0 -0.819063 -2.561692 -0.885884 15 6 0 0.489748 -1.407751 0.898003 16 6 0 -3.943010 -0.807270 0.486969 17 6 0 -3.470930 -0.246546 -1.766910 18 6 0 2.659368 -0.983862 1.074638 19 6 0 -5.286036 -0.989779 0.207543 20 6 0 -4.810026 -0.418979 -2.100404 21 6 0 -3.204830 2.529846 1.300426 22 6 0 2.418025 -1.299666 2.383134 23 6 0 -5.695242 -0.787699 -1.101118 24 6 0 3.954490 -0.573912 0.498167 25 6 0 -2.799884 3.644696 -0.422088 26 6 0 5.152637 -0.726771 1.207138 27 6 0 3.991136 -0.017032 -0.786117 28 6 0 6.358194 -0.324468 0.655373 29 6 0 5.191269 0.386774 -1.349505 30 6 0 6.380407 0.235392 -0.627536 31 6 0 7.626696 0.651768 -1.204658 32 1 0 -1.529846 -1.997157 1.062300 33 1 0 -0.314027 1.082033 1.108765 34 1 0 -1.736526 0.429527 1.952973 35 1 0 -0.160776 -2.178945 -1.666564 36 1 0 -1.815340 -2.714762 -1.307418 37 1 0 -0.436298 -3.526763 -0.545852 38 1 0 -1.013351 1.183826 -1.365614 39 1 0 -2.758283 0.035185 -2.532150 40 1 0 -5.982863 -1.277162 0.984411 41 1 0 -5.163874 -0.271750 -3.113447 42 1 0 -3.614349 2.120797 2.212605 43 1 0 3.102976 -1.306432 3.217974 44 1 0 -2.867307 4.390601 -1.200793 45 1 0 5.153031 -1.174246 2.194742 46 1 0 3.064951 0.097446 -1.336523 47 1 0 7.281102 -0.447630 1.210386 48 1 0 5.211012 0.819595 -2.343222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447656 0.000000 3 F 8.755881 4.676631 0.000000 4 O 4.599512 4.266338 6.292765 0.000000 5 N 5.073833 3.507985 6.083201 2.957135 0.000000 6 N 2.560102 5.326271 8.705932 3.094882 4.811662 7 N 5.960378 4.644545 6.400454 2.824256 1.353484 8 N 7.159509 4.716085 5.975906 4.772978 2.188155 9 N 9.347887 12.814682 15.748747 9.487333 11.060632 10 C 3.850950 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106393 6.372676 2.392383 3.829940 12 C 3.663079 2.941151 6.368437 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855121 14 C 3.920810 4.113499 6.398387 2.824421 5.019543 15 C 1.744963 4.151465 7.839283 3.014374 4.312152 16 C 5.234445 1.352176 3.588391 3.734435 3.370183 17 C 6.251622 3.613561 3.610532 2.746043 3.612303 18 C 2.534283 6.247408 9.963241 4.362916 5.657015 19 C 6.542911 2.333184 2.343834 4.864741 4.395563 20 C 7.400458 4.108158 2.353839 4.134006 4.585635 21 C 5.943244 3.579028 5.813058 4.189305 1.340436 22 C 1.715501 6.006887 10.147410 5.111008 5.868550 23 C 7.498071 3.587400 1.341171 4.989563 4.889581 24 C 3.981523 7.622504 11.116116 5.149088 6.608051 25 C 7.097773 5.190494 6.301266 4.032666 2.089301 26 C 4.705410 8.724550 12.423112 6.530807 7.790361 27 C 4.969006 8.021628 11.040083 4.836445 6.610970 28 C 6.079410 9.992883 13.521966 7.446850 8.796399 29 C 6.287235 9.382868 12.256997 6.008544 7.766933 30 C 6.759307 10.289110 13.447385 7.223413 8.786668 31 C 8.190311 11.682036 14.707987 8.451906 10.025027 32 H 2.775147 2.359037 6.080664 3.304545 4.075628 33 H 3.333995 3.904389 7.419085 2.568976 2.075253 34 H 3.346767 2.317679 6.385977 3.352949 2.059645 35 H 4.388154 4.965046 6.944425 2.535061 5.202772 36 H 4.787432 3.922609 5.467330 3.117157 5.151436 37 H 3.827419 4.627284 7.092546 3.850667 5.928582 38 H 5.212752 4.584445 6.350316 0.972474 2.488635 39 H 6.458876 4.491710 4.493266 2.328813 3.846615 40 H 6.949288 2.570412 2.608446 5.836262 5.086044 41 H 8.353302 5.191075 2.597684 4.752874 5.390969 42 H 5.823635 3.155233 5.824969 4.845576 2.127998 43 H 2.452359 6.816051 11.106180 6.150557 6.684051 44 H 8.043683 6.192499 6.756543 4.633350 3.130161 45 H 4.439004 8.714941 12.667343 7.041130 8.082610 46 H 4.898489 7.388293 10.112016 3.882942 5.893149 47 H 6.779919 10.859148 14.518446 8.493567 9.732818 48 H 7.108310 9.846443 12.367459 6.149171 8.028139 6 7 8 9 10 6 N 0.000000 7 N 5.130609 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612671 10.699663 12.769928 0.000000 10 C 3.203702 2.980866 4.424133 10.335181 0.000000 11 C 2.491528 4.471243 5.864772 10.046493 1.558355 12 C 3.552054 2.430273 3.603374 10.355112 1.549003 13 C 4.652374 3.361870 4.203468 11.780954 1.536038 14 C 3.034614 5.407078 6.926132 10.128294 2.553860 15 C 1.297494 4.929503 6.487949 8.869691 2.547054 16 C 5.509596 4.206082 4.390765 12.886546 2.574250 17 C 5.475987 3.643506 4.509003 12.168160 2.548477 18 C 1.379310 6.027472 7.803344 6.864806 4.411488 19 C 6.842472 5.100152 4.861035 14.184861 3.864185 20 C 6.815491 4.634039 4.966975 13.524332 3.842718 21 C 6.049921 2.199939 1.323682 12.302893 3.533981 22 C 2.314204 6.502478 7.985698 7.765994 4.791803 23 C 7.380765 5.253307 5.111321 14.450163 4.328391 24 C 2.458302 6.739499 8.670739 5.389314 5.516482 25 C 6.441061 1.321873 1.355381 11.804516 4.085044 26 C 3.736070 7.975156 9.822392 4.831796 6.819252 27 C 2.841594 6.462978 8.567607 4.832245 5.547719 28 C 4.873928 8.822168 10.749099 3.509358 7.912674 29 C 4.224177 7.477017 9.611341 3.509703 6.841983 30 C 5.069769 8.600982 10.653737 2.595169 7.923350 31 C 6.470885 9.732128 11.800523 1.160012 9.244880 32 H 3.327988 4.960924 5.978886 10.940287 2.140713 33 H 2.964870 2.720525 4.198843 9.370285 2.164796 34 H 3.992205 3.305065 3.917076 10.999676 2.197760 35 H 2.808726 5.334807 7.110639 9.347854 2.830124 36 H 4.068729 5.512472 6.830444 11.092196 2.771377 37 H 3.274930 6.411609 7.883683 10.194415 3.500355 38 H 3.769808 1.992214 4.082006 9.654129 1.934947 39 H 5.247369 3.538574 4.824852 11.464498 2.713655 40 H 7.577930 5.923284 5.389271 15.027892 4.725700 41 H 7.554959 5.217137 5.567855 13.930204 4.711450 42 H 6.376065 3.227751 2.152911 12.899025 3.925122 43 H 3.356780 7.350613 8.733150 7.730559 5.807938 44 H 7.162078 2.101104 2.150446 12.003034 4.923937 45 H 4.091006 8.431533 10.132265 5.633759 7.126295 46 H 2.472877 5.647872 7.818899 5.649816 4.745262 47 H 5.836525 9.803167 11.670683 3.492225 8.900462 48 H 4.856601 7.561669 9.750162 3.492464 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528142 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900957 3.871063 2.495360 0.000000 16 C 3.166627 3.088522 1.393913 3.836895 4.492089 17 C 3.567532 3.638133 1.394850 3.628843 4.912955 18 C 3.672840 4.412568 5.890419 4.293329 2.217687 19 C 4.447601 4.387822 2.448954 4.860076 5.831905 20 C 4.745068 4.797671 2.438530 4.689783 6.168932 21 C 4.829904 2.528360 3.456531 6.032876 5.414472 22 C 3.915445 4.551717 6.182255 4.770527 2.436298 23 C 5.075604 5.073066 2.792453 5.193313 6.529552 24 C 4.941179 5.524726 7.021463 5.352913 3.586028 25 C 5.612399 3.475240 4.082863 6.531310 6.171834 26 C 6.160095 6.704170 8.326898 6.588541 4.722482 27 C 5.226349 5.711775 7.009536 5.442726 4.126752 28 C 7.354068 7.818021 9.424773 7.674220 5.972523 29 C 6.587748 6.982277 8.278093 6.710625 5.511434 30 C 7.538603 7.939873 9.404350 7.728052 6.302940 31 C 8.919312 9.263575 10.706119 9.042056 7.720027 32 H 1.093349 2.820124 2.635364 2.149263 2.110249 33 H 2.842329 1.091639 3.462482 4.184545 2.624785 34 H 2.746595 1.088989 2.863060 4.224717 3.073247 35 H 2.167667 4.191977 3.541143 1.090550 2.755890 36 H 2.171106 4.245465 2.704036 1.092561 3.447549 37 H 2.163649 4.706025 4.017893 1.092471 2.726260 38 H 3.224550 2.424402 2.713401 3.781110 3.754934 39 H 3.755500 3.879907 2.130493 3.635181 4.939405 40 H 5.160316 5.068083 3.424300 5.640288 6.474505 41 H 5.626255 5.705567 3.422498 5.392890 7.024647 42 H 4.988236 2.864110 3.753029 6.272158 5.569779 43 H 4.950272 5.422289 7.181830 5.813752 3.495925 44 H 6.467467 4.458352 4.880824 7.254575 7.021086 45 H 6.338467 6.921629 8.607572 6.861572 4.845851 46 H 4.583645 5.064697 6.148600 4.728599 3.726982 47 H 8.289274 8.743646 10.415973 8.629964 6.865996 48 H 7.055006 7.381867 8.513965 7.065319 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630832 6.796954 0.000000 19 C 1.383874 2.783068 7.992580 0.000000 20 C 2.756263 1.390730 8.135836 2.424668 0.000000 21 C 3.513255 4.145806 6.840025 4.232443 4.778898 22 C 6.655874 7.280914 1.367531 8.011353 8.551166 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900955 7.770110 1.475710 9.254444 9.142938 25 C 4.685415 4.171404 7.312125 5.296767 4.834342 26 C 9.124468 9.134631 2.509988 10.489721 10.501868 27 C 8.074398 7.529745 2.484105 9.380806 8.907826 28 C 10.313886 10.123497 3.780462 11.671815 11.503581 29 C 9.393264 8.695343 3.763726 10.681442 10.061758 30 C 10.435621 9.928709 4.269673 11.760284 11.305898 31 C 11.783398 11.148111 5.704807 13.093037 12.514827 32 H 2.751399 3.851866 4.310039 3.981756 4.822128 33 H 4.138310 4.472210 3.620796 5.461271 5.724142 34 H 2.923594 4.159658 4.700322 4.202377 5.157153 35 H 4.563386 3.834234 4.110429 5.585220 4.990112 36 H 3.374215 3.007357 5.356605 4.161297 3.855851 37 H 4.556247 4.632471 4.321514 5.524839 5.586094 38 H 3.997427 2.871706 4.913508 5.045316 4.186125 39 H 3.350879 1.082974 6.587740 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410001 41 H 3.839308 2.163298 8.902263 3.399921 1.083116 42 H 3.414589 4.632647 7.091785 4.060849 5.146081 43 H 7.573207 8.317972 2.212403 8.918435 9.575402 44 H 5.569878 4.710412 8.037822 6.064829 5.264553 45 H 9.262242 9.535618 2.740298 10.628128 10.875717 46 H 7.297612 6.559062 2.673466 8.561844 7.928775 47 H 11.253148 11.158445 4.654717 12.618739 12.536248 48 H 9.718682 8.766122 4.630886 10.953001 10.100209 21 22 23 24 25 21 C 0.000000 22 C 6.888680 0.000000 23 C 4.793294 8.844616 0.000000 24 C 7.844284 2.537823 9.783698 0.000000 25 C 2.091393 7.716383 5.337631 8.016551 0.000000 26 C 8.970033 3.031382 11.090908 1.400557 9.219907 27 C 7.913417 3.763507 9.722092 1.400302 7.723906 28 C 10.000731 4.411474 12.189551 2.421720 10.039202 29 C 9.061421 4.946469 10.952497 2.422072 8.679440 30 C 10.042824 5.207784 12.128161 2.794146 9.795065 31 C 11.274953 6.618957 13.399881 4.229302 10.875826 32 H 4.832807 4.220993 4.847029 5.694016 5.970503 33 H 3.238771 3.841955 6.110397 4.619007 3.884615 34 H 2.644441 4.520558 5.145925 5.959112 4.136297 35 H 6.343658 4.880923 5.734597 4.919107 6.513709 36 H 6.019754 5.791723 4.337023 6.413605 6.495832 37 H 6.910572 4.656832 5.955441 5.393360 7.551931 38 H 3.704338 5.656428 5.086942 5.589523 3.183995 39 H 4.594712 7.261957 3.369083 7.390206 4.181227 40 H 4.723414 8.516564 2.161419 9.974066 6.027792 41 H 5.582926 9.420945 2.144300 9.812218 5.307580 42 H 1.080323 6.936728 4.875472 8.215113 3.150751 43 H 7.627741 1.079889 9.814901 2.942620 8.521002 44 H 3.135671 8.553269 5.901012 8.606380 1.080418 45 H 9.185529 2.744355 11.344477 2.162237 9.660169 46 H 7.223588 4.025703 8.807944 2.146646 6.914872 47 H 10.900836 5.074526 13.184999 3.404342 11.001744 48 H 9.328854 5.884767 11.093808 3.405026 8.708984 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720183 2.453946 2.454080 1.435157 32 H 6.803708 6.149698 8.073701 7.528168 8.391181 33 H 5.758981 4.830420 6.833911 6.069164 6.967567 34 H 7.025231 6.364601 8.232665 7.674799 8.519467 35 H 6.212836 4.763133 7.164317 5.943721 7.049516 36 H 7.669929 6.423759 8.739148 7.662497 8.737043 37 H 6.492236 5.654920 7.606757 6.901532 7.786395 38 H 6.949017 5.179070 7.790956 6.255625 7.490790 39 H 8.783252 6.971802 9.664357 8.044727 9.337199 40 H 11.151318 10.208005 12.382147 11.535903 12.559324 41 H 11.193967 9.449633 12.122905 10.524929 11.819787 42 H 9.272522 8.450211 10.385370 9.655795 10.560128 43 H 2.929262 4.299317 4.257654 5.299979 5.282681 44 H 9.813518 8.163175 10.525545 8.999633 10.154536 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282036 3.310858 0.000000 34 H 9.883823 2.593223 1.778189 0.000000 35 H 8.298856 3.058448 4.284847 4.731613 0.000000 36 H 10.024776 2.492394 4.744210 4.530222 1.775857 37 H 9.105274 2.474206 4.898337 4.856639 1.774408 38 H 8.657909 4.034871 2.573318 3.479219 3.482195 39 H 10.487621 4.308079 4.508496 4.616906 3.521172 40 H 13.918796 4.511521 6.141414 4.677849 6.460463 41 H 12.965147 5.798280 6.571211 6.156875 5.546337 42 H 11.840474 4.756669 3.631752 2.540477 6.742619 43 H 6.622557 5.156265 4.672199 5.294768 5.939030 44 H 11.140152 6.907521 4.774926 5.187968 7.120477 45 H 4.583586 6.827918 6.013224 7.077891 6.644972 46 H 4.597192 5.590516 4.285596 5.829687 3.961842 47 H 2.675920 8.947389 7.748301 9.090570 8.164303 48 H 2.675822 8.060449 6.520057 8.177880 6.189120 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816082 0.000000 39 H 3.154571 4.693023 2.392691 0.000000 40 H 4.968643 6.177927 6.022884 4.948371 0.000000 41 H 4.521363 6.287895 4.732913 2.493789 4.298143 42 H 6.245769 7.043013 4.521809 5.253126 4.320237 43 H 6.830256 5.623408 6.644908 8.319749 9.356395 44 H 7.183605 8.308033 3.707793 4.555661 6.826811 45 H 7.949624 6.654758 7.500727 9.294898 11.201948 46 H 5.632637 5.100862 4.220617 5.945036 9.441357 47 H 9.706930 8.492567 8.837158 10.725154 13.291800 48 H 7.933107 7.349386 6.311186 8.010034 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040872 0.000000 43 H 10.464142 7.607834 0.000000 44 H 5.538049 4.166698 9.360875 0.000000 45 H 11.637436 9.366141 2.295039 10.335522 0.000000 46 H 8.426584 7.829643 4.766106 7.324022 4.295010 47 H 13.175883 11.238866 4.714306 11.498368 2.454712 48 H 10.460523 10.016770 6.315909 8.905979 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555540270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134395770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1514 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1332 231. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 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 0.000000659 -0.000003605 -0.000002346 2 9 0.000000351 -0.000002264 -0.000000613 3 9 -0.000000150 0.000002050 0.000000605 4 8 -0.000000017 0.000001483 0.000000628 5 7 0.000001007 -0.000000893 0.000003270 6 7 0.000000382 -0.000000118 -0.000001931 7 7 0.000000009 0.000000728 0.000004410 8 7 -0.000000111 -0.000000518 0.000005848 9 7 0.000000096 0.000002149 -0.000000822 10 6 -0.000000076 0.000000316 0.000000027 11 6 0.000000082 -0.000000593 -0.000001708 12 6 0.000000031 -0.000001149 0.000001800 13 6 -0.000000034 0.000000690 -0.000000088 14 6 -0.000000251 0.000001141 -0.000003191 15 6 -0.000000177 -0.000001350 -0.000001598 16 6 -0.000000507 -0.000000794 0.000000261 17 6 -0.000000291 0.000002342 0.000000810 18 6 -0.000000000 -0.000001769 -0.000002073 19 6 0.000000688 -0.000000132 0.000000564 20 6 -0.000000702 0.000002918 0.000000769 21 6 0.000000133 -0.000001696 0.000004098 22 6 0.000000535 -0.000003194 -0.000002127 23 6 -0.000000589 0.000001713 -0.000000151 24 6 0.000000046 -0.000000730 -0.000001524 25 6 -0.000000047 0.000000387 0.000005762 26 6 0.000000403 -0.000001864 -0.000001880 27 6 -0.000000139 0.000000893 -0.000001031 28 6 0.000000416 -0.000001075 -0.000001720 29 6 -0.000000250 0.000001701 -0.000000670 30 6 0.000000056 0.000000733 -0.000001305 31 6 -0.000001198 0.000000990 -0.000000339 32 1 0.000000261 -0.000001291 -0.000002337 33 1 0.000000273 -0.000001597 0.000001638 34 1 0.000000583 -0.000002614 0.000001109 35 1 -0.000000416 0.000002220 -0.000002815 36 1 -0.000000343 0.000001842 -0.000003054 37 1 -0.000000292 0.000000743 -0.000004444 38 1 -0.000000440 0.000001806 0.000001948 39 1 -0.000000556 0.000003450 0.000000809 40 1 0.000000079 -0.000001191 -0.000000233 41 1 -0.000000753 0.000004296 0.000000947 42 1 0.000000712 -0.000002889 0.000003874 43 1 0.000000696 -0.000004510 -0.000002352 44 1 -0.000000083 0.000001628 0.000006695 45 1 0.000000508 -0.000003076 -0.000002812 46 1 -0.000000263 0.000001650 -0.000000449 47 1 0.000000221 -0.000001870 -0.000002248 48 1 -0.000000547 0.000002908 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000110 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 92 163 DE= -6.37D-12 DEPred=-1.18D-10 R= 5.41D-02 Trust test= 5.41D-02 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00292 0.00332 0.00478 0.00626 0.00732 Eigenvalues --- 0.00837 0.00944 0.01391 0.01540 0.01688 Eigenvalues --- 0.01766 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02166 0.02192 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02324 0.02414 0.02504 Eigenvalues --- 0.02525 0.02717 0.03260 0.03729 0.03975 Eigenvalues --- 0.05048 0.05330 0.05402 0.05567 0.05616 Eigenvalues --- 0.05700 0.06095 0.06454 0.06579 0.07295 Eigenvalues --- 0.07880 0.08183 0.08682 0.09349 0.12303 Eigenvalues --- 0.14675 0.15438 0.15778 0.15942 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16052 0.16134 0.16213 0.16637 0.17181 Eigenvalues --- 0.18057 0.19913 0.21882 0.21994 0.22302 Eigenvalues --- 0.22839 0.23102 0.23392 0.24100 0.24287 Eigenvalues --- 0.24579 0.24866 0.24949 0.25051 0.25471 Eigenvalues --- 0.25606 0.25886 0.26224 0.26981 0.28087 Eigenvalues --- 0.29036 0.29232 0.29971 0.31359 0.32370 Eigenvalues --- 0.32670 0.33152 0.34179 0.34515 0.34540 Eigenvalues --- 0.34647 0.34684 0.34810 0.35179 0.35246 Eigenvalues --- 0.35490 0.35498 0.35542 0.35636 0.35699 Eigenvalues --- 0.35811 0.35976 0.36033 0.36089 0.36308 Eigenvalues --- 0.36690 0.40989 0.41901 0.42315 0.42720 Eigenvalues --- 0.43136 0.43575 0.44847 0.45991 0.46518 Eigenvalues --- 0.46890 0.47311 0.47644 0.47810 0.48123 Eigenvalues --- 0.48697 0.49047 0.50403 0.50562 0.52355 Eigenvalues --- 0.53499 0.53685 0.55704 0.56721 0.62275 Eigenvalues --- 0.64973 0.66467 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.18171652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73106 0.26894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19210 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -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 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.053218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700289 2.596326 2 9 0 -3.549654 -1.001986 1.765924 3 9 0 -6.991698 -0.957353 -1.399707 4 8 0 -0.814815 0.237165 -1.265050 5 7 0 -2.120099 2.019276 0.700903 6 7 0 1.556021 -1.052324 0.249755 7 7 0 -1.849519 2.725925 -0.421305 8 7 0 -3.659697 3.572215 0.623175 9 7 0 8.633979 0.988797 -1.670944 10 6 0 -1.514324 -0.222086 -0.134168 11 6 0 -0.878582 -1.580395 0.289267 12 6 0 -1.368053 0.817731 1.004602 13 6 0 -2.998793 -0.433060 -0.467715 14 6 0 -0.819062 -2.561687 -0.885886 15 6 0 0.489749 -1.407749 0.898003 16 6 0 -3.943011 -0.807267 0.486965 17 6 0 -3.470924 -0.246542 -1.766911 18 6 0 2.659369 -0.983862 1.074637 19 6 0 -5.286036 -0.989775 0.207535 20 6 0 -4.810020 -0.418974 -2.100410 21 6 0 -3.204839 2.529835 1.300435 22 6 0 2.418027 -1.299666 2.383133 23 6 0 -5.695239 -0.787694 -1.101127 24 6 0 3.954492 -0.573913 0.498165 25 6 0 -2.799893 3.644694 -0.422073 26 6 0 5.152636 -0.726747 1.207147 27 6 0 3.991141 -0.017061 -0.786131 28 6 0 6.358192 -0.324446 0.655379 29 6 0 5.191273 0.386742 -1.349521 30 6 0 6.380408 0.235386 -0.627542 31 6 0 7.626696 0.651761 -1.204665 32 1 0 -1.529845 -1.997156 1.062299 33 1 0 -0.314028 1.082033 1.108774 34 1 0 -1.736526 0.429522 1.952980 35 1 0 -0.160771 -2.178940 -1.666564 36 1 0 -1.815338 -2.714752 -1.307423 37 1 0 -0.436302 -3.526760 -0.545855 38 1 0 -1.013351 1.183832 -1.365606 39 1 0 -2.758275 0.035190 -2.532150 40 1 0 -5.982867 -1.277158 0.984400 41 1 0 -5.163864 -0.271744 -3.113454 42 1 0 -3.614359 2.120780 2.212611 43 1 0 3.102978 -1.306435 3.217973 44 1 0 -2.867318 4.390602 -1.200775 45 1 0 5.153029 -1.174199 2.194760 46 1 0 3.064957 0.097396 -1.336545 47 1 0 7.281098 -0.447587 1.210401 48 1 0 5.211018 0.819541 -2.343248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599509 4.266339 6.292765 0.000000 5 N 5.073830 3.507980 6.083203 2.957137 0.000000 6 N 2.560102 5.326277 8.705931 3.094879 4.811665 7 N 5.960375 4.644540 6.400454 2.824260 1.353484 8 N 7.159507 4.716068 5.975891 4.772976 2.188155 9 N 9.347887 12.814687 15.748741 9.487329 11.060639 10 C 3.850949 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106397 6.372677 2.392383 3.829941 12 C 3.663076 2.941150 6.368438 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113502 6.398385 2.824422 5.019544 15 C 1.744963 4.151470 7.839284 3.014371 4.312152 16 C 5.234450 1.352176 3.588391 3.734435 3.370181 17 C 6.251621 3.613560 3.610532 2.746043 3.612308 18 C 2.534283 6.247414 9.963241 4.362912 5.657016 19 C 6.542916 2.333184 2.343834 4.864741 4.395561 20 C 7.400459 4.108158 2.353839 4.134006 4.585640 21 C 5.943241 3.579013 5.813050 4.189303 1.340436 22 C 1.715501 6.006894 10.147412 5.111004 5.868548 23 C 7.498074 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622511 11.116115 5.149084 6.608055 25 C 7.097771 5.190482 6.301256 4.032666 2.089301 26 C 4.705410 8.724554 12.423112 6.530800 7.790353 27 C 4.969007 8.021637 11.040080 4.836446 6.610990 28 C 6.079410 9.992887 13.521964 7.446845 8.796393 29 C 6.287236 9.382876 12.256993 6.008544 7.766953 30 C 6.759307 10.289116 13.447382 7.223410 8.786674 31 C 8.190311 11.682041 14.707982 8.451902 10.025034 32 H 2.775149 2.359042 6.080666 3.304545 4.075627 33 H 3.333991 3.904390 7.419086 2.568974 2.075253 34 H 3.346764 2.317680 6.385982 3.352949 2.059645 35 H 4.388152 4.965050 6.944426 2.535065 5.202777 36 H 4.787435 3.922612 5.467327 3.117155 5.151434 37 H 3.827422 4.627285 7.092540 3.850668 5.928582 38 H 5.212750 4.584443 6.350312 0.972474 2.488638 39 H 6.458874 4.491710 4.493266 2.328813 3.846622 40 H 6.949296 2.570413 2.608444 5.836262 5.086042 41 H 8.353302 5.191075 2.597684 4.752874 5.390974 42 H 5.823632 3.155216 5.824961 4.845573 2.127998 43 H 2.452359 6.816058 11.106183 6.150553 6.684050 44 H 8.043680 6.192487 6.756531 4.633350 3.130160 45 H 4.439003 8.714944 12.667344 7.041122 8.082591 46 H 4.898491 7.388305 10.112013 3.882948 5.893185 47 H 6.779919 10.859151 14.518444 8.493559 9.732806 48 H 7.108312 9.846453 12.367453 6.149174 8.028169 6 7 8 9 10 6 N 0.000000 7 N 5.130613 0.000000 8 N 6.980653 2.254748 0.000000 9 N 7.612670 10.699670 12.769945 0.000000 10 C 3.203702 2.980868 4.424129 10.335181 0.000000 11 C 2.491527 4.471245 5.864767 10.046491 1.558355 12 C 3.552056 2.430273 3.603374 10.355117 1.549003 13 C 4.652374 3.361870 4.203459 11.780952 1.536038 14 C 3.034613 5.407080 6.926127 10.128288 2.553860 15 C 1.297494 4.929504 6.487949 8.869691 2.547054 16 C 5.509598 4.206080 4.390750 12.886547 2.574251 17 C 5.475984 3.643511 4.508997 12.168153 2.548477 18 C 1.379310 6.027473 7.803349 6.864806 4.411488 19 C 6.842473 5.100149 4.861018 14.184860 3.864185 20 C 6.815488 4.634042 4.966966 13.524325 3.842718 21 C 6.049924 2.199939 1.323682 12.302906 3.533977 22 C 2.314204 6.502477 7.985700 7.765994 4.791802 23 C 7.380764 5.253307 5.111307 14.450159 4.328392 24 C 2.458302 6.739503 8.670748 5.389313 5.516482 25 C 6.441065 1.321873 1.355381 11.804529 4.085041 26 C 3.736073 7.975147 9.822388 4.831795 6.819249 27 C 2.841591 6.463001 8.567635 4.832245 5.547723 28 C 4.873930 8.822162 10.749098 3.509358 7.912672 29 C 4.224175 7.477039 9.611370 3.509702 6.841986 30 C 5.069769 8.600989 10.653752 2.595168 7.923350 31 C 6.470884 9.732135 11.800539 1.160012 9.244880 32 H 3.327988 4.960924 5.978879 10.940286 2.140712 33 H 2.964873 2.720525 4.198847 9.370291 2.164795 34 H 3.992206 3.305066 3.917076 10.999681 2.197761 35 H 2.808721 5.334814 7.110638 9.347845 2.830127 36 H 4.068726 5.512471 6.830433 11.092189 2.771375 37 H 3.274932 6.411612 7.883676 10.194414 3.500355 38 H 3.769808 1.992218 4.082006 9.654131 1.934947 39 H 5.247364 3.538582 4.824851 11.464488 2.713655 40 H 7.577934 5.923280 5.389251 15.027893 4.725701 41 H 7.554954 5.217143 5.567849 13.930193 4.711450 42 H 6.376067 3.227751 2.152911 12.899038 3.925117 43 H 3.356780 7.350612 8.733154 7.730561 5.807937 44 H 7.162081 2.101104 2.150446 12.003048 4.923934 45 H 4.091010 8.431514 10.132248 5.633759 7.126290 46 H 2.472871 5.647912 7.818941 5.649816 4.745271 47 H 5.836528 9.803153 11.670674 3.492225 8.900458 48 H 4.856598 7.561703 9.750203 3.492463 7.155085 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166629 3.088523 1.393913 3.836896 4.492092 17 C 3.567531 3.638136 1.394850 3.628840 4.912952 18 C 3.672840 4.412570 5.890419 4.293328 2.217687 19 C 4.447603 4.387823 2.448954 4.860076 5.831907 20 C 4.745067 4.797674 2.438531 4.689779 6.168930 21 C 4.829899 2.528359 3.456524 6.032870 5.414471 22 C 3.915445 4.551716 6.182255 4.770527 2.436298 23 C 5.075604 5.073068 2.792453 5.193311 6.529553 24 C 4.941178 5.524729 7.021462 5.352911 3.586028 25 C 5.612397 3.475239 4.082857 6.531308 6.171834 26 C 6.160097 6.704164 8.326897 6.588548 4.722483 27 C 5.226346 5.711791 7.009538 5.442713 4.126751 28 C 7.354070 7.818017 9.424771 7.674225 5.972524 29 C 6.587745 6.982292 8.278094 6.710612 5.511433 30 C 7.538602 7.939878 9.404349 7.728048 6.302940 31 C 8.919311 9.263580 10.706117 9.042051 7.720027 32 H 1.093349 2.820123 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624785 34 H 2.746594 1.088989 2.863063 4.224717 3.073246 35 H 2.167667 4.191980 3.541145 1.090550 2.755887 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224550 2.424403 2.713398 3.781110 3.754934 39 H 3.755497 3.879910 2.130493 3.635175 4.939401 40 H 5.160319 5.068084 3.424301 5.640289 6.474509 41 H 5.626254 5.705570 3.422498 5.392885 7.024645 42 H 4.988230 2.864108 3.753022 6.272151 5.569777 43 H 4.950271 5.422288 7.181831 5.813752 3.495925 44 H 6.467465 4.458351 4.880817 7.254573 7.021086 45 H 6.338471 6.921616 8.607570 6.861586 4.845854 46 H 4.583639 5.064724 6.148603 4.728575 3.726979 47 H 8.289277 8.743637 10.415971 8.629972 6.865998 48 H 7.055002 7.381888 8.513967 7.065300 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796950 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390730 8.135834 2.424668 0.000000 21 C 3.513243 4.145803 6.840029 4.232430 4.778894 22 C 6.655878 7.280912 1.367531 8.011357 8.551165 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900958 7.770106 1.475710 9.254446 9.142935 25 C 4.685405 4.171401 7.312128 5.296755 4.834338 26 C 9.124469 9.134626 2.509989 10.489723 10.501864 27 C 8.074402 7.529741 2.484105 9.380808 8.907822 28 C 10.313887 10.123492 3.780463 11.671816 11.503576 29 C 9.393268 8.695339 3.763726 10.681443 10.061752 30 C 10.435623 9.928704 4.269673 11.760284 11.305892 31 C 11.783399 11.148105 5.704806 13.093036 12.514820 32 H 2.751402 3.851865 4.310039 3.981759 4.822129 33 H 4.138311 4.472210 3.620798 5.461271 5.724144 34 H 2.923597 4.159662 4.700323 4.202381 5.157158 35 H 4.563389 3.834234 4.110424 5.585222 4.990112 36 H 3.374214 3.007350 5.356603 4.161296 3.855845 37 H 4.556245 4.632466 4.321516 5.524836 5.586088 38 H 3.997425 2.871703 4.913508 5.045313 4.186122 39 H 3.350879 1.082974 6.587735 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410001 41 H 3.839308 2.163298 8.902258 3.399921 1.083116 42 H 3.414576 4.632644 7.091788 4.060836 5.146077 43 H 7.573212 8.317970 2.212404 8.918440 9.575401 44 H 5.569867 4.710409 8.037825 6.064816 5.264547 45 H 9.262243 9.535615 2.740299 10.628130 10.875715 46 H 7.297618 6.559059 2.673466 8.561847 7.928770 47 H 11.253149 11.158440 4.654718 12.618739 12.536244 48 H 9.718686 8.766117 4.630886 10.953002 10.100202 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793286 8.844618 0.000000 24 C 7.844291 2.537823 9.783698 0.000000 25 C 2.091393 7.716383 5.337621 8.016558 0.000000 26 C 8.970028 3.031381 11.090907 1.400558 9.219901 27 C 7.913442 3.763510 9.722091 1.400302 7.723932 28 C 10.000729 4.411473 12.189549 2.421720 10.039199 29 C 9.061446 4.946471 10.952494 2.422072 8.679467 30 C 10.042836 5.207784 12.128158 2.794146 9.795077 31 C 11.274965 6.618958 13.399877 4.229302 10.875839 32 H 4.832800 4.220994 4.847031 5.694016 5.970499 33 H 3.238773 3.841953 6.110398 4.619011 3.884617 34 H 2.644441 4.520557 5.145930 5.959115 4.136297 35 H 6.343658 4.880919 5.734598 4.919101 6.513711 36 H 6.019745 5.791723 4.337019 6.413601 6.495825 37 H 6.910566 4.656835 5.955436 5.393362 7.551929 38 H 3.704338 5.656427 5.086938 5.589524 3.183996 39 H 4.594713 7.261952 3.369083 7.390200 4.181229 40 H 4.723401 8.516570 2.161419 9.974070 6.027779 41 H 5.582924 9.420943 2.144300 9.812213 5.307578 42 H 1.080323 6.936729 4.875464 8.215120 3.150750 43 H 7.627744 1.079889 9.814904 2.942621 8.521003 44 H 3.135670 8.553269 5.901001 8.606387 1.080418 45 H 9.185512 2.744351 11.344477 2.162237 9.660151 46 H 7.223626 4.025706 8.807942 2.146646 6.914915 47 H 10.900827 5.074525 13.184997 3.404342 11.001732 48 H 9.328890 5.884770 11.093805 3.405026 8.709024 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149696 8.073703 7.528166 8.391181 33 H 5.758973 4.830440 6.833906 6.069183 6.967573 34 H 7.025224 6.364616 8.232661 7.674812 8.519472 35 H 6.212839 4.763114 7.164318 5.943704 7.049507 36 H 7.669934 6.423744 8.739151 7.662482 8.737036 37 H 6.492250 5.654907 7.606769 6.901520 7.786395 38 H 6.949012 5.179080 7.790952 6.255635 7.490791 39 H 8.783245 6.971795 9.664350 8.044719 9.337191 40 H 11.151322 10.208009 12.382151 11.535907 12.559327 41 H 11.193962 9.449625 12.122899 10.524919 11.819778 42 H 9.272517 8.450234 10.385369 9.655818 10.560140 43 H 2.929259 4.299322 4.257653 5.299984 5.282684 44 H 9.813511 8.163202 10.525542 8.999661 10.154548 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282043 3.310857 0.000000 34 H 9.883827 2.593222 1.778189 0.000000 35 H 8.298847 3.058448 4.284849 4.731614 0.000000 36 H 10.024768 2.492395 4.744208 4.530221 1.775857 37 H 9.105273 2.474203 4.898338 4.856637 1.774408 38 H 8.657910 4.034870 2.573319 3.479221 3.482198 39 H 10.487612 4.308078 4.508497 4.616910 3.521170 40 H 13.918798 4.511525 6.141415 4.677854 6.460466 41 H 12.965137 5.798280 6.571212 6.156880 5.546335 42 H 11.840486 4.756660 3.631754 2.540476 6.742616 43 H 6.622559 5.156266 4.672198 5.294767 5.939025 44 H 11.140165 6.907517 4.774928 5.187968 7.120480 45 H 4.583585 6.827923 6.013207 7.077877 6.644983 46 H 4.597192 5.590511 4.285631 5.829711 3.961811 47 H 2.675920 8.947392 7.748290 9.090560 8.164308 48 H 2.675822 8.060445 6.520083 8.177900 6.189096 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816083 0.000000 39 H 3.154562 4.693017 2.392690 0.000000 40 H 4.968644 6.177926 6.022881 4.948371 0.000000 41 H 4.521356 6.287888 4.732910 2.493789 4.298143 42 H 6.245758 7.043003 4.521809 5.253126 4.320222 43 H 6.830256 5.623410 6.644907 8.319745 9.356403 44 H 7.183598 8.308031 3.707794 4.555663 6.826796 45 H 7.949637 6.654783 7.500717 9.294892 11.201952 46 H 5.632612 5.100835 4.220638 5.945029 9.441362 47 H 9.706937 8.492585 8.837150 10.725146 13.291803 48 H 7.933085 7.349365 6.311201 8.010026 11.864756 41 42 43 44 45 41 H 0.000000 42 H 6.040870 0.000000 43 H 10.464140 7.607836 0.000000 44 H 5.538045 4.166698 9.360876 0.000000 45 H 11.637433 9.366125 2.295029 10.335503 0.000000 46 H 8.426576 7.829678 4.766112 7.324065 4.295010 47 H 13.175877 11.238858 4.714303 11.498356 2.454711 48 H 10.460512 10.016804 6.315915 8.906022 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556840159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135695405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3392. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3179 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000625 -0.000003591 -0.000002334 2 9 0.000000387 -0.000002298 -0.000000455 3 9 -0.000000285 0.000002051 0.000000534 4 8 -0.000000182 0.000001653 0.000000657 5 7 0.000000452 -0.000000898 0.000003368 6 7 0.000000128 -0.000000298 -0.000001745 7 7 0.000000001 0.000000558 0.000004268 8 7 0.000000167 -0.000000686 0.000005874 9 7 -0.000000303 0.000001992 -0.000000623 10 6 -0.000000095 0.000000237 0.000000109 11 6 0.000000020 -0.000000431 -0.000001767 12 6 0.000000177 -0.000001277 0.000001615 13 6 -0.000000120 0.000000672 0.000000167 14 6 -0.000000262 0.000001168 -0.000003150 15 6 0.000000126 -0.000001293 -0.000001812 16 6 -0.000000090 -0.000000627 -0.000000021 17 6 -0.000000333 0.000002395 0.000000738 18 6 0.000000098 -0.000001661 -0.000001952 19 6 0.000000301 -0.000000151 0.000000263 20 6 -0.000000556 0.000002940 0.000000698 21 6 0.000000340 -0.000001723 0.000004201 22 6 0.000000534 -0.000003261 -0.000002151 23 6 -0.000000426 0.000001637 0.000000232 24 6 0.000000131 -0.000000791 -0.000001567 25 6 -0.000000045 0.000000598 0.000005682 26 6 0.000000300 -0.000001836 -0.000002016 27 6 -0.000000166 0.000000906 -0.000000922 28 6 0.000000230 -0.000001192 -0.000001670 29 6 -0.000000433 0.000001704 -0.000000675 30 6 -0.000000194 0.000000619 -0.000001091 31 6 -0.000000238 0.000001350 -0.000000834 32 1 0.000000224 -0.000001373 -0.000002246 33 1 0.000000294 -0.000001544 0.000001643 34 1 0.000000533 -0.000002602 0.000001102 35 1 -0.000000443 0.000002211 -0.000002781 36 1 -0.000000364 0.000001800 -0.000003079 37 1 -0.000000248 0.000000722 -0.000004490 38 1 -0.000000338 0.000001798 0.000001953 39 1 -0.000000594 0.000003450 0.000000816 40 1 0.000000150 -0.000001183 -0.000000199 41 1 -0.000000748 0.000004302 0.000000961 42 1 0.000000664 -0.000002875 0.000003819 43 1 0.000000712 -0.000004471 -0.000002357 44 1 -0.000000123 0.000001652 0.000006697 45 1 0.000000516 -0.000003149 -0.000002762 46 1 -0.000000289 0.000001711 -0.000000444 47 1 0.000000292 -0.000001917 -0.000002250 48 1 -0.000000525 0.000003002 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000057 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 92 164 DE= -3.09D-11 DEPred=-2.05D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00322 0.00480 0.00632 0.00732 Eigenvalues --- 0.00837 0.00944 0.01416 0.01540 0.01694 Eigenvalues --- 0.01774 0.01877 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02166 0.02193 0.02200 0.02206 Eigenvalues --- 0.02212 0.02227 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02325 0.02419 0.02505 Eigenvalues --- 0.02527 0.02720 0.03263 0.03703 0.03974 Eigenvalues --- 0.05049 0.05332 0.05395 0.05568 0.05617 Eigenvalues --- 0.05702 0.06089 0.06455 0.06581 0.07291 Eigenvalues --- 0.07886 0.08181 0.08726 0.09351 0.12306 Eigenvalues --- 0.14679 0.15441 0.15823 0.15953 0.15974 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16026 Eigenvalues --- 0.16052 0.16135 0.16236 0.16687 0.17183 Eigenvalues --- 0.18071 0.19938 0.21795 0.21991 0.22314 Eigenvalues --- 0.22842 0.23093 0.23406 0.24100 0.24276 Eigenvalues --- 0.24594 0.24877 0.24971 0.25078 0.25472 Eigenvalues --- 0.25600 0.25900 0.26226 0.26987 0.28113 Eigenvalues --- 0.29042 0.29233 0.29967 0.31408 0.32379 Eigenvalues --- 0.32670 0.33201 0.34227 0.34515 0.34540 Eigenvalues --- 0.34655 0.34694 0.34822 0.35179 0.35292 Eigenvalues --- 0.35490 0.35498 0.35552 0.35636 0.35704 Eigenvalues --- 0.35812 0.36008 0.36069 0.36163 0.36307 Eigenvalues --- 0.36825 0.40977 0.41957 0.42305 0.42720 Eigenvalues --- 0.43140 0.43578 0.44930 0.45989 0.46525 Eigenvalues --- 0.46891 0.47367 0.47659 0.47813 0.48120 Eigenvalues --- 0.48828 0.49062 0.50448 0.50903 0.52356 Eigenvalues --- 0.53502 0.54142 0.55913 0.57033 0.62519 Eigenvalues --- 0.65159 0.67195 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.70083992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49390 0.50610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 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0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 0.00000 -0.00000 0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 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 0.000010 0.000004 NO Predicted change in Energy=-1.300373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700294 2.596326 2 9 0 -3.549653 -1.001981 1.765926 3 9 0 -6.991700 -0.957354 -1.399701 4 8 0 -0.814816 0.237160 -1.265054 5 7 0 -2.120095 2.019277 0.700897 6 7 0 1.556020 -1.052324 0.249755 7 7 0 -1.849516 2.725922 -0.421314 8 7 0 -3.659689 3.572220 0.623168 9 7 0 8.633976 0.988807 -1.670939 10 6 0 -1.514324 -0.222088 -0.134170 11 6 0 -0.878583 -1.580397 0.289268 12 6 0 -1.368050 0.817731 1.004598 13 6 0 -2.998794 -0.433062 -0.467715 14 6 0 -0.819064 -2.561691 -0.885883 15 6 0 0.489748 -1.407751 0.898004 16 6 0 -3.943011 -0.807265 0.486968 17 6 0 -3.470926 -0.246546 -1.766911 18 6 0 2.659368 -0.983864 1.074637 19 6 0 -5.286036 -0.989773 0.207539 20 6 0 -4.810022 -0.418979 -2.100408 21 6 0 -3.204832 2.529840 1.300430 22 6 0 2.418027 -1.299671 2.383133 23 6 0 -5.695240 -0.787695 -1.101123 24 6 0 3.954490 -0.573913 0.498166 25 6 0 -2.799888 3.644694 -0.422082 26 6 0 5.152636 -0.726762 1.207141 27 6 0 3.991137 -0.017043 -0.786123 28 6 0 6.358193 -0.324459 0.655375 29 6 0 5.191268 0.386764 -1.349511 30 6 0 6.380405 0.235392 -0.627539 31 6 0 7.626693 0.651769 -1.204661 32 1 0 -1.529847 -1.997156 1.062301 33 1 0 -0.314025 1.082032 1.108767 34 1 0 -1.736523 0.429526 1.952976 35 1 0 -0.160773 -2.178946 -1.666562 36 1 0 -1.815341 -2.714756 -1.307420 37 1 0 -0.436305 -3.526764 -0.545850 38 1 0 -1.013351 1.183827 -1.365612 39 1 0 -2.758277 0.035182 -2.532151 40 1 0 -5.982866 -1.277154 0.984406 41 1 0 -5.163867 -0.271752 -3.113452 42 1 0 -3.614351 2.120789 2.212608 43 1 0 3.102978 -1.306440 3.217972 44 1 0 -2.867312 4.390600 -1.200787 45 1 0 5.153031 -1.174229 2.194748 46 1 0 3.064952 0.097427 -1.336531 47 1 0 7.281100 -0.447612 1.210390 48 1 0 5.211012 0.819577 -2.343231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599512 4.266339 6.292764 0.000000 5 N 5.073834 3.507980 6.083204 2.957137 0.000000 6 N 2.560102 5.326274 8.705931 3.094879 4.811661 7 N 5.960380 4.644540 6.400455 2.824259 1.353484 8 N 7.159511 4.716070 5.975896 4.772977 2.188155 9 N 9.347887 12.814683 15.748741 9.487328 11.060629 10 C 3.850951 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106397 6.372676 2.392383 3.829941 12 C 3.663080 2.941150 6.368439 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920809 4.113503 6.398386 2.824421 5.019544 15 C 1.744963 4.151469 7.839283 3.014372 4.312152 16 C 5.234450 1.352176 3.588391 3.734435 3.370181 17 C 6.251622 3.613560 3.610532 2.746043 3.612308 18 C 2.534283 6.247412 9.963241 4.362913 5.657014 19 C 6.542915 2.333184 2.343834 4.864741 4.395562 20 C 7.400459 4.108158 2.353839 4.134006 4.585640 21 C 5.943245 3.579015 5.813054 4.189304 1.340436 22 C 1.715501 6.006893 10.147412 5.111007 5.868550 23 C 7.498074 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622508 11.116115 5.149084 6.608050 25 C 7.097776 5.190483 6.301259 4.032666 2.089301 26 C 4.705410 8.724553 12.423111 6.530802 7.790355 27 C 4.969006 8.021631 11.040080 4.836442 6.610974 28 C 6.079410 9.992886 13.521964 7.446846 8.796393 29 C 6.287235 9.382871 12.256993 6.008541 7.766937 30 C 6.759307 10.289112 13.447382 7.223409 8.786666 31 C 8.190311 11.682037 14.707982 8.451901 10.025025 32 H 2.775148 2.359042 6.080664 3.304545 4.075627 33 H 3.333997 3.904389 7.419087 2.568974 2.075253 34 H 3.346767 2.317679 6.385982 3.352949 2.059645 35 H 4.388150 4.965051 6.944426 2.535064 5.202776 36 H 4.787433 3.922613 5.467327 3.117155 5.151435 37 H 3.827418 4.627286 7.092540 3.850668 5.928583 38 H 5.212754 4.584443 6.350313 0.972474 2.488638 39 H 6.458875 4.491710 4.493266 2.328813 3.846622 40 H 6.949294 2.570413 2.608445 5.836262 5.086042 41 H 8.353302 5.191075 2.597684 4.752874 5.390975 42 H 5.823636 3.155218 5.824966 4.845574 2.127998 43 H 2.452359 6.816057 11.106183 6.150556 6.684053 44 H 8.043685 6.192487 6.756534 4.633350 3.130160 45 H 4.439004 8.714945 12.667343 7.041125 8.082601 46 H 4.898489 7.388297 10.112012 3.882941 5.893160 47 H 6.779919 10.859151 14.518444 8.493562 9.732810 48 H 7.108311 9.846446 12.367453 6.149169 8.028146 6 7 8 9 10 6 N 0.000000 7 N 5.130609 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612670 10.699661 12.769931 0.000000 10 C 3.203701 2.980867 4.424130 10.335178 0.000000 11 C 2.491528 4.471244 5.864768 10.046492 1.558355 12 C 3.552053 2.430273 3.603374 10.355110 1.549003 13 C 4.652373 3.361870 4.203461 11.780950 1.536038 14 C 3.034614 5.407080 6.926128 10.128293 2.553860 15 C 1.297494 4.929504 6.487948 8.869691 2.547054 16 C 5.509597 4.206080 4.390752 12.886545 2.574251 17 C 5.475984 3.643511 4.509000 12.168153 2.548477 18 C 1.379310 6.027472 7.803346 6.864806 4.411488 19 C 6.842472 5.100149 4.861022 14.184858 3.864185 20 C 6.815488 4.634043 4.966971 13.524325 3.842718 21 C 6.049920 2.199939 1.323682 12.302894 3.533978 22 C 2.314204 6.502480 7.985701 7.765994 4.791803 23 C 7.380763 5.253308 5.111312 14.450159 4.328392 24 C 2.458302 6.739499 8.670742 5.389313 5.516480 25 C 6.441061 1.321873 1.355381 11.804517 4.085042 26 C 3.736072 7.975151 9.822390 4.831795 6.819250 27 C 2.841592 6.462984 8.567616 4.832245 5.547718 28 C 4.873929 8.822163 10.749097 3.509358 7.912672 29 C 4.224176 7.477022 9.611350 3.509702 6.841982 30 C 5.069769 8.600981 10.653741 2.595168 7.923348 31 C 6.470884 9.732127 11.800526 1.160012 9.244878 32 H 3.327989 4.960924 5.978880 10.940286 2.140712 33 H 2.964869 2.720525 4.198846 9.370282 2.164795 34 H 3.992202 3.305066 3.917076 10.999673 2.197761 35 H 2.808723 5.334813 7.110639 9.347850 2.830127 36 H 4.068728 5.512471 6.830436 11.092193 2.771376 37 H 3.274934 6.411611 7.883678 10.194420 3.500355 38 H 3.769807 1.992218 4.082006 9.654127 1.934947 39 H 5.247364 3.538582 4.824854 11.464489 2.713655 40 H 7.577932 5.923280 5.389255 15.027891 4.725701 41 H 7.554954 5.217143 5.567854 13.930195 4.711450 42 H 6.376063 3.227751 2.152911 12.899025 3.925119 43 H 3.356780 7.350616 8.733155 7.730559 5.807939 44 H 7.162078 2.101104 2.150446 12.003036 4.923935 45 H 4.091008 8.431525 10.132259 5.633759 7.126293 46 H 2.472874 5.647885 7.818913 5.649816 4.745263 47 H 5.836527 9.803159 11.670679 3.492224 8.900459 48 H 4.856600 7.561678 9.750175 3.492464 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166629 3.088523 1.393913 3.836897 4.492091 17 C 3.567530 3.638136 1.394850 3.628840 4.912953 18 C 3.672840 4.412568 5.890419 4.293329 2.217686 19 C 4.447602 4.387823 2.448954 4.860076 5.831906 20 C 4.745067 4.797674 2.438531 4.689779 6.168930 21 C 4.829900 2.528359 3.456526 6.032872 5.414471 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073069 2.792453 5.193311 6.529552 24 C 4.941178 5.524725 7.021462 5.352913 3.586028 25 C 5.612398 3.475240 4.082858 6.531308 6.171834 26 C 6.160096 6.704166 8.326897 6.588544 4.722482 27 C 5.226348 5.711778 7.009535 5.442722 4.126751 28 C 7.354069 7.818017 9.424771 7.674223 5.972523 29 C 6.587747 6.982279 8.278091 6.710621 5.511434 30 C 7.538603 7.939871 9.404347 7.728051 6.302940 31 C 8.919311 9.263573 10.706116 9.042055 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624784 34 H 2.746594 1.088989 2.863063 4.224717 3.073245 35 H 2.167667 4.191979 3.541145 1.090550 2.755888 36 H 2.171105 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092471 2.726261 38 H 3.224550 2.424403 2.713398 3.781110 3.754935 39 H 3.755497 3.879910 2.130492 3.635175 4.939402 40 H 5.160318 5.068084 3.424301 5.640290 6.474508 41 H 5.626253 5.705570 3.422498 5.392885 7.024645 42 H 4.988231 2.864108 3.753025 6.272153 5.569777 43 H 4.950272 5.422290 7.181831 5.813751 3.495925 44 H 6.467466 4.458351 4.880819 7.254573 7.021086 45 H 6.338469 6.921623 8.607571 6.861578 4.845852 46 H 4.583643 5.064704 6.148599 4.728591 3.726980 47 H 8.289275 8.743640 10.415971 8.629968 6.865997 48 H 7.055004 7.381871 8.513963 7.065313 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796951 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390730 8.135834 2.424668 0.000000 21 C 3.513246 4.145806 6.840026 4.232434 4.778897 22 C 6.655878 7.280913 1.367531 8.011356 8.551166 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900956 7.770106 1.475710 9.254444 9.142935 25 C 4.685407 4.171403 7.312126 5.296757 4.834340 26 C 9.124469 9.134627 2.509989 10.489722 10.501865 27 C 8.074398 7.529741 2.484105 9.380805 8.907822 28 C 10.313887 10.123493 3.780463 11.671815 11.503577 29 C 9.393264 8.695338 3.763726 10.681441 10.061753 30 C 10.435621 9.928704 4.269673 11.760283 11.305892 31 C 11.783397 11.148105 5.704806 13.093035 12.514821 32 H 2.751402 3.851865 4.310039 3.981758 4.822128 33 H 4.138311 4.472211 3.620796 5.461271 5.724144 34 H 2.923597 4.159662 4.700321 4.202381 5.157158 35 H 4.563389 3.834234 4.110425 5.585223 4.990112 36 H 3.374215 3.007350 5.356604 4.161297 3.855845 37 H 4.556246 4.632466 4.321517 5.524836 5.586088 38 H 3.997425 2.871704 4.913508 5.045313 4.186122 39 H 3.350879 1.082974 6.587736 3.866006 2.145302 40 H 2.151569 3.865455 8.647680 1.082442 3.410001 41 H 3.839308 2.163298 8.902259 3.399921 1.083116 42 H 3.414579 4.632647 7.091785 4.060841 5.146081 43 H 7.573211 8.317972 2.212404 8.918439 9.575402 44 H 5.569869 4.710411 8.037824 6.064818 5.264550 45 H 9.262243 9.535615 2.740299 10.628130 10.875715 46 H 7.297613 6.559058 2.673466 8.561843 7.928770 47 H 11.253149 11.158441 4.654718 12.618739 12.536244 48 H 9.718681 8.766116 4.630886 10.952999 10.100202 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793290 8.844617 0.000000 24 C 7.844285 2.537823 9.783697 0.000000 25 C 2.091393 7.716385 5.337624 8.016553 0.000000 26 C 8.970030 3.031381 11.090907 1.400557 9.219904 27 C 7.913424 3.763508 9.722090 1.400302 7.723914 28 C 10.000728 4.411473 12.189549 2.421720 10.039199 29 C 9.061428 4.946470 10.952493 2.422072 8.679447 30 C 10.042825 5.207784 12.128157 2.794146 9.795067 31 C 11.274954 6.618957 13.399876 4.229302 10.875827 32 H 4.832802 4.220994 4.847030 5.694016 5.970499 33 H 3.238773 3.841956 6.110399 4.619005 3.884617 34 H 2.644441 4.520557 5.145929 5.959110 4.136297 35 H 6.343659 4.880918 5.734599 4.919103 6.513712 36 H 6.019747 5.791722 4.337020 6.413603 6.495826 37 H 6.910567 4.656833 5.955437 5.393364 7.551930 38 H 3.704338 5.656430 5.086938 5.589522 3.183996 39 H 4.594715 7.261954 3.369083 7.390201 4.181231 40 H 4.723404 8.516569 2.161419 9.974068 6.027781 41 H 5.582928 9.420944 2.144300 9.812214 5.307581 42 H 1.080323 6.936729 4.875468 8.215114 3.150750 43 H 7.627745 1.079889 9.814903 2.942620 8.521006 44 H 3.135670 8.553272 5.901004 8.606382 1.080418 45 H 9.185522 2.744353 11.344477 2.162237 9.660162 46 H 7.223599 4.025704 8.807941 2.146646 6.914887 47 H 10.900831 5.074526 13.184997 3.404342 11.001738 48 H 9.328864 5.884768 11.093804 3.405026 8.708996 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149697 8.073702 7.528167 8.391181 33 H 5.758976 4.830424 6.833906 6.069167 6.967565 34 H 7.025225 6.364603 8.232660 7.674800 8.519465 35 H 6.212836 4.763125 7.164316 5.943714 7.049512 36 H 7.669931 6.423752 8.739149 7.662491 8.737040 37 H 6.492245 5.654919 7.606766 6.901532 7.786400 38 H 6.949014 5.179072 7.790954 6.255626 7.490788 39 H 8.783246 6.971795 9.664351 8.044720 9.337192 40 H 11.151321 10.208006 12.382149 11.535903 12.559325 41 H 11.193963 9.449626 12.122900 10.524921 11.819780 42 H 9.272518 8.450217 10.385367 9.655800 10.560129 43 H 2.929261 4.299320 4.257654 5.299981 5.282682 44 H 9.813515 8.163184 10.525543 8.999641 10.154538 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282034 3.310858 0.000000 34 H 9.883820 2.593222 1.778189 0.000000 35 H 8.298852 3.058448 4.284847 4.731614 0.000000 36 H 10.024773 2.492395 4.744208 4.530221 1.775857 37 H 9.105279 2.474204 4.898337 4.856637 1.774408 38 H 8.657907 4.034870 2.573319 3.479221 3.482198 39 H 10.487613 4.308077 4.508497 4.616910 3.521170 40 H 13.918795 4.511524 6.141415 4.677853 6.460466 41 H 12.965139 5.798279 6.571213 6.156880 5.546335 42 H 11.840474 4.756662 3.631754 2.540476 6.742617 43 H 6.622557 5.156266 4.672201 5.294768 5.939025 44 H 11.140154 6.907518 4.774928 5.187968 7.120480 45 H 4.583585 6.827920 6.013216 7.077884 6.644974 46 H 4.597192 5.590514 4.285606 5.829692 3.961830 47 H 2.675920 8.947391 7.748294 9.090563 8.164303 48 H 2.675822 8.060447 6.520062 8.177884 6.189111 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816083 0.000000 39 H 3.154561 4.693017 2.392690 0.000000 40 H 4.968645 6.177926 6.022881 4.948371 0.000000 41 H 4.521355 6.287888 4.732911 2.493789 4.298143 42 H 6.245761 7.043005 4.521810 5.253128 4.320227 43 H 6.830256 5.623408 6.644911 8.319747 9.356401 44 H 7.183599 8.308031 3.707794 4.555665 6.826798 45 H 7.949629 6.654770 7.500723 9.294893 11.201952 46 H 5.632626 5.100856 4.220623 5.945029 9.441357 47 H 9.706933 8.492578 8.837154 10.725148 13.291802 48 H 7.933098 7.349383 6.311189 8.010027 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464141 7.607837 0.000000 44 H 5.538048 4.166698 9.360879 0.000000 45 H 11.637433 9.366133 2.295035 10.335515 0.000000 46 H 8.426577 7.829653 4.766109 7.324037 4.295010 47 H 13.175878 11.238861 4.714305 11.498362 2.454712 48 H 10.460514 10.016779 6.315912 8.905993 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833834 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557206031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136061326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000632 -0.000003589 -0.000002359 2 9 0.000000389 -0.000002292 -0.000000472 3 9 -0.000000247 0.000002054 0.000000553 4 8 -0.000000151 0.000001620 0.000000645 5 7 0.000000573 -0.000000922 0.000003305 6 7 0.000000175 -0.000000260 -0.000001785 7 7 0.000000037 0.000000676 0.000004268 8 7 0.000000106 -0.000000692 0.000005836 9 7 -0.000000156 0.000002045 -0.000000701 10 6 -0.000000051 0.000000250 0.000000095 11 6 0.000000042 -0.000000453 -0.000001765 12 6 0.000000183 -0.000001281 0.000001666 13 6 -0.000000063 0.000000707 0.000000081 14 6 -0.000000258 0.000001164 -0.000003155 15 6 0.000000035 -0.000001324 -0.000001751 16 6 -0.000000195 -0.000000677 0.000000126 17 6 -0.000000369 0.000002393 0.000000682 18 6 0.000000127 -0.000001670 -0.000001939 19 6 0.000000321 -0.000000149 0.000000277 20 6 -0.000000590 0.000002926 0.000000746 21 6 0.000000231 -0.000001656 0.000004217 22 6 0.000000525 -0.000003257 -0.000002156 23 6 -0.000000424 0.000001660 0.000000140 24 6 0.000000091 -0.000000783 -0.000001558 25 6 -0.000000026 0.000000506 0.000005721 26 6 0.000000337 -0.000001826 -0.000001975 27 6 -0.000000167 0.000000895 -0.000000965 28 6 0.000000259 -0.000001082 -0.000001803 29 6 -0.000000247 0.000001655 -0.000000615 30 6 -0.000000016 0.000000687 -0.000001198 31 6 -0.000000710 0.000001182 -0.000000599 32 1 0.000000215 -0.000001357 -0.000002254 33 1 0.000000295 -0.000001552 0.000001640 34 1 0.000000531 -0.000002614 0.000001113 35 1 -0.000000438 0.000002214 -0.000002787 36 1 -0.000000364 0.000001806 -0.000003077 37 1 -0.000000255 0.000000729 -0.000004484 38 1 -0.000000361 0.000001806 0.000001962 39 1 -0.000000589 0.000003450 0.000000821 40 1 0.000000148 -0.000001184 -0.000000201 41 1 -0.000000744 0.000004300 0.000000970 42 1 0.000000652 -0.000002900 0.000003839 43 1 0.000000710 -0.000004476 -0.000002361 44 1 -0.000000118 0.000001648 0.000006700 45 1 0.000000503 -0.000003101 -0.000002742 46 1 -0.000000292 0.000001662 -0.000000465 47 1 0.000000257 -0.000001876 -0.000002223 48 1 -0.000000543 0.000002938 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000051 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 92 165 DE= 2.23D-11 DEPred=-1.30D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00281 0.00328 0.00479 0.00629 0.00733 Eigenvalues --- 0.00837 0.00943 0.01405 0.01540 0.01691 Eigenvalues --- 0.01770 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02166 0.02193 0.02200 0.02206 Eigenvalues --- 0.02212 0.02228 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02324 0.02417 0.02504 Eigenvalues --- 0.02526 0.02718 0.03262 0.03725 0.03975 Eigenvalues --- 0.05049 0.05331 0.05398 0.05568 0.05617 Eigenvalues --- 0.05701 0.06092 0.06455 0.06581 0.07296 Eigenvalues --- 0.07883 0.08181 0.08702 0.09350 0.12305 Eigenvalues --- 0.14676 0.15440 0.15802 0.15947 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16026 Eigenvalues --- 0.16052 0.16135 0.16224 0.16663 0.17183 Eigenvalues --- 0.18066 0.19927 0.21844 0.21992 0.22308 Eigenvalues --- 0.22841 0.23100 0.23400 0.24100 0.24281 Eigenvalues --- 0.24588 0.24875 0.24960 0.25062 0.25472 Eigenvalues --- 0.25600 0.25892 0.26225 0.26986 0.28102 Eigenvalues --- 0.29042 0.29232 0.29968 0.31386 0.32375 Eigenvalues --- 0.32670 0.33175 0.34208 0.34515 0.34540 Eigenvalues --- 0.34651 0.34689 0.34816 0.35178 0.35262 Eigenvalues --- 0.35490 0.35498 0.35546 0.35636 0.35702 Eigenvalues --- 0.35811 0.36000 0.36053 0.36106 0.36308 Eigenvalues --- 0.36744 0.41000 0.41918 0.42319 0.42721 Eigenvalues --- 0.43137 0.43577 0.44898 0.45992 0.46520 Eigenvalues --- 0.46890 0.47347 0.47651 0.47811 0.48122 Eigenvalues --- 0.48772 0.49052 0.50438 0.50729 0.52356 Eigenvalues --- 0.53501 0.53928 0.55820 0.56847 0.62394 Eigenvalues --- 0.65066 0.66777 1.29888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.36976296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80768917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75780 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03750 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.617333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700288 2.596327 2 9 0 -3.549659 -1.001984 1.765921 3 9 0 -6.991694 -0.957350 -1.399718 4 8 0 -0.814812 0.237173 -1.265044 5 7 0 -2.120102 2.019276 0.700914 6 7 0 1.556021 -1.052322 0.249755 7 7 0 -1.849522 2.725930 -0.421291 8 7 0 -3.659711 3.572204 0.623184 9 7 0 8.633980 0.988787 -1.670953 10 6 0 -1.514323 -0.222082 -0.134165 11 6 0 -0.878581 -1.580393 0.289268 12 6 0 -1.368054 0.817731 1.004609 13 6 0 -2.998791 -0.433056 -0.467716 14 6 0 -0.819061 -2.561682 -0.885887 15 6 0 0.489749 -1.407748 0.898004 16 6 0 -3.943012 -0.807264 0.486962 17 6 0 -3.470919 -0.246537 -1.766913 18 6 0 2.659370 -0.983862 1.074636 19 6 0 -5.286036 -0.989772 0.207528 20 6 0 -4.810014 -0.418970 -2.100415 21 6 0 -3.204849 2.529825 1.300443 22 6 0 2.418028 -1.299666 2.383133 23 6 0 -5.695235 -0.787690 -1.101136 24 6 0 3.954493 -0.573914 0.498164 25 6 0 -2.799904 3.644692 -0.422060 26 6 0 5.152635 -0.726727 1.207153 27 6 0 3.991145 -0.017085 -0.786143 28 6 0 6.358192 -0.324429 0.655384 29 6 0 5.191276 0.386716 -1.349535 30 6 0 6.380409 0.235380 -0.627548 31 6 0 7.626697 0.651752 -1.204672 32 1 0 -1.529845 -1.997155 1.062298 33 1 0 -0.314029 1.082034 1.108781 34 1 0 -1.736526 0.429519 1.952986 35 1 0 -0.160767 -2.178935 -1.666563 36 1 0 -1.815337 -2.714743 -1.307427 37 1 0 -0.436304 -3.526756 -0.545857 38 1 0 -1.013351 1.183839 -1.365599 39 1 0 -2.758268 0.035194 -2.532150 40 1 0 -5.982869 -1.277156 0.984391 41 1 0 -5.163856 -0.271740 -3.113461 42 1 0 -3.614369 2.120766 2.212616 43 1 0 3.102979 -1.306437 3.217973 44 1 0 -2.867330 4.390602 -1.200761 45 1 0 5.153027 -1.174160 2.194775 46 1 0 3.064963 0.097357 -1.336563 47 1 0 7.281096 -0.447554 1.210412 48 1 0 5.211023 0.819496 -2.343269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599506 4.266339 6.292765 0.000000 5 N 5.073828 3.507975 6.083204 2.957138 0.000000 6 N 2.560102 5.326280 8.705930 3.094877 4.811667 7 N 5.960374 4.644535 6.400453 2.824262 1.353484 8 N 7.159506 4.716053 5.975876 4.772975 2.188156 9 N 9.347888 12.814691 15.748736 9.487326 11.060648 10 C 3.850948 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372676 2.392383 3.829940 12 C 3.663075 2.941149 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113504 6.398383 2.824423 5.019544 15 C 1.744963 4.151475 7.839284 3.014369 4.312153 16 C 5.234454 1.352176 3.588390 3.734436 3.370179 17 C 6.251621 3.613560 3.610532 2.746043 3.612311 18 C 2.534283 6.247419 9.963241 4.362909 5.657019 19 C 6.542920 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585643 21 C 5.943240 3.579000 5.813042 4.189302 1.340436 22 C 1.715500 6.006900 10.147414 5.111000 5.868548 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981524 7.622516 11.116114 5.149081 6.608059 25 C 7.097770 5.190471 6.301246 4.032666 2.089301 26 C 4.705410 8.724557 12.423111 6.530795 7.790347 27 C 4.969008 8.021644 11.040077 4.836446 6.611009 28 C 6.079410 9.992891 13.521963 7.446840 8.796391 29 C 6.287237 9.382883 12.256989 6.008544 7.766972 30 C 6.759308 10.289121 13.447378 7.223407 8.786682 31 C 8.190312 11.682046 14.707977 8.451899 10.025042 32 H 2.775150 2.359046 6.080667 3.304544 4.075625 33 H 3.333990 3.904390 7.419087 2.568972 2.075253 34 H 3.346761 2.317681 6.385986 3.352949 2.059646 35 H 4.388150 4.965053 6.944425 2.535068 5.202780 36 H 4.787436 3.922612 5.467323 3.117155 5.151433 37 H 3.827424 4.627285 7.092536 3.850670 5.928582 38 H 5.212749 4.584441 6.350309 0.972474 2.488641 39 H 6.458872 4.491710 4.493266 2.328814 3.846627 40 H 6.949302 2.570413 2.608444 5.836263 5.086039 41 H 8.353302 5.191075 2.597685 4.752875 5.390978 42 H 5.823630 3.155200 5.824953 4.845571 2.127998 43 H 2.452358 6.816065 11.106185 6.150549 6.684050 44 H 8.043679 6.192476 6.756519 4.633350 3.130160 45 H 4.439003 8.714946 12.667345 7.041115 8.082577 46 H 4.898492 7.388314 10.112010 3.882952 5.893215 47 H 6.779919 10.859154 14.518443 8.493553 9.732798 48 H 7.108313 9.846461 12.367448 6.149176 8.028196 6 7 8 9 10 6 N 0.000000 7 N 5.130616 0.000000 8 N 6.980656 2.254749 0.000000 9 N 7.612670 10.699680 12.769963 0.000000 10 C 3.203702 2.980868 4.424124 10.335181 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552059 2.430273 3.603374 10.355123 1.549004 13 C 4.652373 3.361870 4.203450 11.780950 1.536038 14 C 3.034611 5.407083 6.926121 10.128284 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547053 16 C 5.509600 4.206077 4.390736 12.886548 2.574251 17 C 5.475981 3.643513 4.508990 12.168147 2.548477 18 C 1.379310 6.027476 7.803354 6.864806 4.411488 19 C 6.842474 5.100146 4.861001 14.184859 3.864185 20 C 6.815485 4.634044 4.966957 13.524318 3.842719 21 C 6.049926 2.199939 1.323682 12.302920 3.533973 22 C 2.314203 6.502477 7.985703 7.765995 4.791801 23 C 7.380763 5.253306 5.111293 14.450155 4.328392 24 C 2.458302 6.739508 8.670758 5.389313 5.516482 25 C 6.441068 1.321873 1.355381 11.804544 4.085039 26 C 3.736075 7.975142 9.822387 4.831795 6.819247 27 C 2.841588 6.463021 8.567660 4.832244 5.547727 28 C 4.873931 8.822159 10.749101 3.509357 7.912670 29 C 4.224173 7.477059 9.611396 3.509702 6.841990 30 C 5.069769 8.600997 10.653767 2.595168 7.923351 31 C 6.470883 9.732144 11.800555 1.160012 9.244881 32 H 3.327988 4.960923 5.978872 10.940285 2.140712 33 H 2.964876 2.720525 4.198850 9.370298 2.164795 34 H 3.992207 3.305066 3.917076 10.999686 2.197761 35 H 2.808717 5.334820 7.110637 9.347837 2.830129 36 H 4.068724 5.512471 6.830424 11.092182 2.771374 37 H 3.274932 6.411614 7.883670 10.194411 3.500355 38 H 3.769809 1.992222 4.082006 9.654133 1.934946 39 H 5.247359 3.538588 4.824849 11.464480 2.713655 40 H 7.577936 5.923276 5.389233 15.027895 4.725702 41 H 7.554950 5.217146 5.567842 13.930184 4.711450 42 H 6.376068 3.227751 2.152911 12.899051 3.925113 43 H 3.356780 7.350612 8.733158 7.730563 5.807937 44 H 7.162084 2.101104 2.150446 12.003064 4.923932 45 H 4.091014 8.431501 10.132237 5.633758 7.126287 46 H 2.472867 5.647946 7.818978 5.649815 4.745278 47 H 5.836530 9.803144 11.670670 3.492224 8.900455 48 H 4.856595 7.561733 9.750240 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836896 4.492094 17 C 3.567529 3.638138 1.394850 3.628836 4.912951 18 C 3.672840 4.412571 5.890419 4.293327 2.217687 19 C 4.447604 4.387823 2.448954 4.860075 5.831909 20 C 4.745066 4.797676 2.438531 4.689776 6.168929 21 C 4.829895 2.528359 3.456517 6.032866 5.414471 22 C 3.915445 4.551715 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193309 6.529553 24 C 4.941178 5.524733 7.021462 5.352909 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160099 6.704160 8.326895 6.588553 4.722485 27 C 5.226343 5.711805 7.009539 5.442701 4.126750 28 C 7.354071 7.818015 9.424770 7.674227 5.972525 29 C 6.587743 6.982305 8.278094 6.710601 5.511432 30 C 7.538602 7.939883 9.404348 7.728044 6.302940 31 C 8.919309 9.263585 10.706116 9.042046 7.720026 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073246 35 H 2.167668 4.191982 3.541145 1.090550 2.755886 36 H 2.171105 4.245462 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781111 3.754935 39 H 3.755495 3.879913 2.130492 3.635171 4.939398 40 H 5.160321 5.068085 3.424301 5.640289 6.474512 41 H 5.626252 5.705573 3.422498 5.392881 7.024643 42 H 4.988224 2.864107 3.753015 6.272144 5.569775 43 H 4.950271 5.422288 7.181831 5.813751 3.495925 44 H 6.467463 4.458351 4.880811 7.254571 7.021086 45 H 6.338476 6.921605 8.607568 6.861598 4.845857 46 H 4.583634 5.064747 6.148606 4.728555 3.726977 47 H 8.289279 8.743631 10.415968 8.629979 6.866000 48 H 7.054998 7.381907 8.513968 7.065284 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513232 4.145799 6.840033 4.232419 4.778889 22 C 6.655882 7.280911 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900960 7.770103 1.475710 9.254447 9.142932 25 C 4.685395 4.171397 7.312133 5.296744 4.834332 26 C 9.124471 9.134623 2.509989 10.489724 10.501862 27 C 8.074406 7.529738 2.484105 9.380809 8.907817 28 C 10.313889 10.123488 3.780463 11.671816 11.503573 29 C 9.393271 8.695335 3.763726 10.681444 10.061747 30 C 10.435625 9.928699 4.269673 11.760285 11.305887 31 C 11.783401 11.148099 5.704806 13.093036 12.514814 32 H 2.751405 3.851865 4.310040 3.981761 4.822130 33 H 4.138312 4.472211 3.620801 5.461272 5.724145 34 H 2.923601 4.159666 4.700324 4.202384 5.157162 35 H 4.563390 3.834232 4.110420 5.585222 4.990110 36 H 3.374213 3.007344 5.356602 4.161294 3.855839 37 H 4.556243 4.632462 4.321517 5.524833 5.586083 38 H 3.997423 2.871701 4.913508 5.045310 4.186119 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414564 4.632640 7.091792 4.060825 5.146073 43 H 7.573215 8.317969 2.212405 8.918444 9.575401 44 H 5.569857 4.710404 8.037830 6.064803 5.264539 45 H 9.262244 9.535612 2.740300 10.628132 10.875714 46 H 7.297623 6.559056 2.673466 8.561849 7.928765 47 H 11.253149 11.158436 4.654718 12.618739 12.536240 48 H 9.718690 8.766113 4.630886 10.953003 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793278 8.844619 0.000000 24 C 7.844299 2.537824 9.783697 0.000000 25 C 2.091393 7.716385 5.337612 8.016566 0.000000 26 C 8.970026 3.031380 11.090907 1.400558 9.219898 27 C 7.913464 3.763512 9.722089 1.400302 7.723956 28 C 10.000730 4.411473 12.189548 2.421720 10.039199 29 C 9.061469 4.946473 10.952492 2.422072 8.679492 30 C 10.042848 5.207785 12.128155 2.794146 9.795089 31 C 11.274978 6.618958 13.399873 4.229301 10.875853 32 H 4.832794 4.220995 4.847033 5.694017 5.970494 33 H 3.238776 3.841953 6.110399 4.619015 3.884619 34 H 2.644441 4.520556 5.145934 5.959118 4.136297 35 H 6.343656 4.880916 5.734598 4.919096 6.513713 36 H 6.019736 5.791723 4.337015 6.413598 6.495819 37 H 6.910560 4.656836 5.955432 5.393362 7.551926 38 H 3.704338 5.656426 5.086935 5.589525 3.183996 39 H 4.594713 7.261949 3.369083 7.390195 4.181230 40 H 4.723388 8.516576 2.161418 9.974073 6.027766 41 H 5.582922 9.420941 2.144300 9.812208 5.307574 42 H 1.080323 6.936731 4.875456 8.215127 3.150750 43 H 7.627747 1.079889 9.814906 2.942622 8.521006 44 H 3.135670 8.553271 5.900990 8.606395 1.080418 45 H 9.185500 2.744348 11.344478 2.162237 9.660138 46 H 7.223658 4.025709 8.807940 2.146646 6.914952 47 H 10.900822 5.074524 13.184996 3.404342 11.001727 48 H 9.328921 5.884772 11.093801 3.405026 8.709060 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391180 33 H 5.758968 4.830458 6.833904 6.069199 6.967580 34 H 7.025220 6.364628 8.232658 7.674824 8.519476 35 H 6.212841 4.763098 7.164318 5.943689 7.049500 36 H 7.669938 6.423731 8.739153 7.662470 8.737031 37 H 6.492261 5.654894 7.606777 6.901509 7.786393 38 H 6.949008 5.179089 7.790949 6.255643 7.490794 39 H 8.783240 6.971789 9.664344 8.044713 9.337184 40 H 11.151325 10.208013 12.382153 11.535910 12.559330 41 H 11.193958 9.449618 12.122893 10.524911 11.819771 42 H 9.272514 8.450254 10.385370 9.655840 10.560151 43 H 2.929257 4.299326 4.257653 5.299988 5.282686 44 H 9.813508 8.163227 10.525542 8.999687 10.154561 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282049 3.310857 0.000000 34 H 9.883832 2.593220 1.778188 0.000000 35 H 8.298839 3.058448 4.284850 4.731615 0.000000 36 H 10.024762 2.492396 4.744207 4.530220 1.775857 37 H 9.105271 2.474202 4.898339 4.856635 1.774408 38 H 8.657912 4.034870 2.573320 3.479222 3.482201 39 H 10.487604 4.308077 4.508498 4.616914 3.521167 40 H 13.918799 4.511529 6.141417 4.677857 6.460467 41 H 12.965128 5.798280 6.571213 6.156885 5.546332 42 H 11.840499 4.756652 3.631757 2.540475 6.742612 43 H 6.622561 5.156267 4.672198 5.294766 5.939022 44 H 11.140180 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827928 6.013194 7.077866 6.644991 46 H 4.597191 5.590507 4.285661 5.829731 3.961785 47 H 2.675919 8.947395 7.748283 9.090554 8.164312 48 H 2.675821 8.060441 6.520106 8.177917 6.189075 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154556 4.693013 2.392689 0.000000 40 H 4.968643 6.177924 6.022878 4.948371 0.000000 41 H 4.521350 6.287882 4.732908 2.493789 4.298143 42 H 6.245748 7.042994 4.521808 5.253125 4.320209 43 H 6.830256 5.623411 6.644907 8.319742 9.356409 44 H 7.183592 8.308028 3.707794 4.555663 6.826782 45 H 7.949648 6.654802 7.500710 9.294888 11.201956 46 H 5.632591 5.100812 4.220656 5.945024 9.441365 47 H 9.706943 8.492598 8.837145 10.725140 13.291805 48 H 7.933067 7.349347 6.311214 8.010019 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040868 0.000000 43 H 10.464139 7.607840 0.000000 44 H 5.538039 4.166697 9.360879 0.000000 45 H 11.637431 9.366113 2.295021 10.335490 0.000000 46 H 8.426568 7.829708 4.766117 7.324104 4.295011 47 H 13.175872 11.238853 4.714301 11.498350 2.454711 48 H 10.460502 10.016833 6.315920 8.906061 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558137591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136992592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000535 -0.000003564 -0.000002344 2 9 0.000000394 -0.000002303 -0.000000404 3 9 -0.000000387 0.000002053 0.000000481 4 8 -0.000000319 0.000001722 0.000000611 5 7 0.000000259 -0.000000850 0.000003209 6 7 0.000000153 -0.000000411 -0.000001589 7 7 -0.000000142 0.000000483 0.000004359 8 7 0.000000231 -0.000000640 0.000005724 9 7 -0.000000393 0.000001949 -0.000000587 10 6 -0.000000065 0.000000179 0.000000248 11 6 0.000000021 -0.000000344 -0.000001810 12 6 0.000000235 -0.000001278 0.000001512 13 6 -0.000000121 0.000000650 0.000000337 14 6 -0.000000278 0.000001156 -0.000003122 15 6 0.000000128 -0.000001287 -0.000001869 16 6 0.000000182 -0.000000559 -0.000000043 17 6 -0.000000417 0.000002450 0.000000610 18 6 0.000000363 -0.000001501 -0.000001811 19 6 -0.000000019 -0.000000151 -0.000000019 20 6 -0.000000536 0.000002925 0.000000679 21 6 0.000000537 -0.000001826 0.000004304 22 6 0.000000568 -0.000003297 -0.000002362 23 6 -0.000000217 0.000001603 0.000000499 24 6 0.000000040 -0.000000848 -0.000001619 25 6 0.000000103 0.000000592 0.000005671 26 6 0.000000146 -0.000001790 -0.000002180 27 6 -0.000000171 0.000000856 -0.000000713 28 6 0.000000141 -0.000001171 -0.000001749 29 6 -0.000000448 0.000001647 -0.000000627 30 6 -0.000000153 0.000000605 -0.000001037 31 6 -0.000000077 0.000001426 -0.000000921 32 1 0.000000197 -0.000001430 -0.000002184 33 1 0.000000298 -0.000001523 0.000001648 34 1 0.000000488 -0.000002613 0.000001114 35 1 -0.000000446 0.000002218 -0.000002775 36 1 -0.000000398 0.000001771 -0.000003105 37 1 -0.000000217 0.000000704 -0.000004521 38 1 -0.000000267 0.000001846 0.000001941 39 1 -0.000000577 0.000003457 0.000000806 40 1 0.000000218 -0.000001177 -0.000000168 41 1 -0.000000733 0.000004302 0.000000990 42 1 0.000000558 -0.000002907 0.000003882 43 1 0.000000728 -0.000004453 -0.000002367 44 1 -0.000000169 0.000001677 0.000006708 45 1 0.000000520 -0.000003166 -0.000002682 46 1 -0.000000285 0.000001712 -0.000000472 47 1 0.000000304 -0.000001902 -0.000002234 48 1 -0.000000512 0.000003010 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001850 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 0.000000051 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 92 166 DE= -1.68D-11 DEPred=-9.62D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00322 0.00480 0.00632 0.00732 Eigenvalues --- 0.00836 0.00943 0.01419 0.01540 0.01694 Eigenvalues --- 0.01775 0.01877 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02166 0.02193 0.02200 0.02206 Eigenvalues --- 0.02212 0.02227 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02325 0.02419 0.02505 Eigenvalues --- 0.02527 0.02720 0.03264 0.03701 0.03974 Eigenvalues --- 0.05049 0.05333 0.05394 0.05568 0.05617 Eigenvalues --- 0.05702 0.06089 0.06455 0.06582 0.07292 Eigenvalues --- 0.07888 0.08179 0.08728 0.09352 0.12306 Eigenvalues --- 0.14675 0.15441 0.15824 0.15952 0.15974 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16026 Eigenvalues --- 0.16053 0.16135 0.16234 0.16685 0.17184 Eigenvalues --- 0.18076 0.19942 0.21775 0.21991 0.22316 Eigenvalues --- 0.22844 0.23088 0.23405 0.24101 0.24268 Eigenvalues --- 0.24599 0.24874 0.24970 0.25069 0.25472 Eigenvalues --- 0.25590 0.25896 0.26226 0.26989 0.28116 Eigenvalues --- 0.29047 0.29235 0.29966 0.31414 0.32380 Eigenvalues --- 0.32671 0.33205 0.34236 0.34515 0.34539 Eigenvalues --- 0.34651 0.34694 0.34817 0.35181 0.35298 Eigenvalues --- 0.35490 0.35498 0.35547 0.35636 0.35703 Eigenvalues --- 0.35810 0.36015 0.36065 0.36156 0.36308 Eigenvalues --- 0.36783 0.41001 0.41942 0.42314 0.42724 Eigenvalues --- 0.43133 0.43576 0.44936 0.45990 0.46521 Eigenvalues --- 0.46891 0.47372 0.47671 0.47823 0.48115 Eigenvalues --- 0.48835 0.49049 0.50451 0.50705 0.52356 Eigenvalues --- 0.53505 0.54289 0.55894 0.57110 0.62518 Eigenvalues --- 0.65205 0.67407 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.42416434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37300 0.62700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.743464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700295 2.596326 2 9 0 -3.549655 -1.001979 1.765925 3 9 0 -6.991697 -0.957352 -1.399706 4 8 0 -0.814814 0.237164 -1.265051 5 7 0 -2.120096 2.019277 0.700903 6 7 0 1.556020 -1.052323 0.249755 7 7 0 -1.849517 2.725925 -0.421306 8 7 0 -3.659697 3.572213 0.623172 9 7 0 8.633976 0.988803 -1.670943 10 6 0 -1.514323 -0.222086 -0.134168 11 6 0 -0.878582 -1.580396 0.289268 12 6 0 -1.368050 0.817732 1.004601 13 6 0 -2.998793 -0.433059 -0.467715 14 6 0 -0.819063 -2.561688 -0.885884 15 6 0 0.489748 -1.407751 0.898004 16 6 0 -3.943011 -0.807263 0.486966 17 6 0 -3.470923 -0.246544 -1.766912 18 6 0 2.659369 -0.983864 1.074637 19 6 0 -5.286036 -0.989771 0.207536 20 6 0 -4.810019 -0.418976 -2.100410 21 6 0 -3.204838 2.529834 1.300433 22 6 0 2.418027 -1.299672 2.383133 23 6 0 -5.695238 -0.787693 -1.101127 24 6 0 3.954491 -0.573913 0.498166 25 6 0 -2.799893 3.644692 -0.422076 26 6 0 5.152636 -0.726750 1.207145 27 6 0 3.991139 -0.017056 -0.786129 28 6 0 6.358192 -0.324448 0.655378 29 6 0 5.191270 0.386749 -1.349519 30 6 0 6.380406 0.235389 -0.627542 31 6 0 7.626694 0.651766 -1.204664 32 1 0 -1.529847 -1.997155 1.062300 33 1 0 -0.314025 1.082033 1.108771 34 1 0 -1.736523 0.429524 1.952980 35 1 0 -0.160771 -2.178944 -1.666561 36 1 0 -1.815340 -2.714751 -1.307422 37 1 0 -0.436306 -3.526762 -0.545851 38 1 0 -1.013351 1.183830 -1.365608 39 1 0 -2.758273 0.035185 -2.532151 40 1 0 -5.982867 -1.277152 0.984401 41 1 0 -5.163863 -0.271749 -3.113455 42 1 0 -3.614357 2.120780 2.212610 43 1 0 3.102979 -1.306443 3.217972 44 1 0 -2.867319 4.390599 -1.200779 45 1 0 5.153030 -1.174206 2.194757 46 1 0 3.064955 0.097404 -1.336541 47 1 0 7.281098 -0.447592 1.210397 48 1 0 5.211015 0.819551 -2.343243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599511 4.266339 6.292765 0.000000 5 N 5.073834 3.507977 6.083204 2.957137 0.000000 6 N 2.560102 5.326276 8.705930 3.094878 4.811662 7 N 5.960380 4.644537 6.400454 2.824261 1.353484 8 N 7.159512 4.716061 5.975887 4.772976 2.188155 9 N 9.347887 12.814685 15.748739 9.487326 11.060633 10 C 3.850951 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106398 6.372676 2.392383 3.829940 12 C 3.663080 2.941149 6.368440 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855123 14 C 3.920809 4.113504 6.398384 2.824422 5.019544 15 C 1.744963 4.151471 7.839283 3.014371 4.312152 16 C 5.234452 1.352176 3.588391 3.734435 3.370180 17 C 6.251622 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247414 9.963241 4.362912 5.657015 19 C 6.542917 2.333184 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585642 21 C 5.943245 3.579007 5.813048 4.189303 1.340436 22 C 1.715501 6.006896 10.147412 5.111005 5.868551 23 C 7.498075 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622510 11.116114 5.149083 6.608052 25 C 7.097776 5.190477 6.301253 4.032666 2.089301 26 C 4.705410 8.724554 12.423111 6.530799 7.790352 27 C 4.969007 8.021635 11.040078 4.836443 6.610984 28 C 6.079410 9.992887 13.521963 7.446843 8.796391 29 C 6.287236 9.382874 12.256991 6.008541 7.766947 30 C 6.759307 10.289114 13.447380 7.223407 8.786670 31 C 8.190311 11.682039 14.707980 8.451899 10.025028 32 H 2.775149 2.359044 6.080665 3.304545 4.075626 33 H 3.333997 3.904389 7.419087 2.568973 2.075253 34 H 3.346767 2.317680 6.385984 3.352949 2.059646 35 H 4.388149 4.965052 6.944426 2.535066 5.202778 36 H 4.787433 3.922614 5.467326 3.117154 5.151434 37 H 3.827419 4.627286 7.092538 3.850669 5.928582 38 H 5.212754 4.584442 6.350311 0.972474 2.488639 39 H 6.458874 4.491710 4.493266 2.328814 3.846625 40 H 6.949298 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597684 4.752875 5.390977 42 H 5.823635 3.155209 5.824960 4.845573 2.127998 43 H 2.452359 6.816060 11.106184 6.150554 6.684054 44 H 8.043685 6.192481 6.756526 4.633350 3.130160 45 H 4.439004 8.714946 12.667343 7.041122 8.082592 46 H 4.898490 7.388302 10.112010 3.882944 5.893177 47 H 6.779919 10.859151 14.518443 8.493558 9.732805 48 H 7.108312 9.846450 12.367450 6.149170 8.028160 6 7 8 9 10 6 N 0.000000 7 N 5.130611 0.000000 8 N 6.980651 2.254748 0.000000 9 N 7.612670 10.699665 12.769940 0.000000 10 C 3.203700 2.980868 4.424127 10.335178 0.000000 11 C 2.491527 4.471245 5.864765 10.046491 1.558355 12 C 3.552054 2.430273 3.603374 10.355112 1.549003 13 C 4.652372 3.361870 4.203455 11.780949 1.536038 14 C 3.034614 5.407081 6.926124 10.128290 2.553860 15 C 1.297494 4.929505 6.487948 8.869690 2.547054 16 C 5.509598 4.206078 4.390744 12.886545 2.574251 17 C 5.475982 3.643512 4.508996 12.168150 2.548477 18 C 1.379310 6.027474 7.803349 6.864806 4.411487 19 C 6.842472 5.100147 4.861011 14.184858 3.864185 20 C 6.815486 4.634044 4.966964 13.524322 3.842718 21 C 6.049921 2.199939 1.323682 12.302901 3.533976 22 C 2.314204 6.502480 7.985704 7.765994 4.791803 23 C 7.380763 5.253307 5.111303 14.450156 4.328392 24 C 2.458302 6.739501 8.670747 5.389313 5.516480 25 C 6.441063 1.321873 1.355381 11.804524 4.085040 26 C 3.736073 7.975147 9.822389 4.831795 6.819248 27 C 2.841591 6.462995 8.567630 4.832245 5.547720 28 C 4.873929 8.822161 10.749098 3.509358 7.912670 29 C 4.224175 7.477032 9.611364 3.509702 6.841983 30 C 5.069769 8.600985 10.653748 2.595168 7.923348 31 C 6.470884 9.732130 11.800535 1.160012 9.244878 32 H 3.327989 4.960924 5.978876 10.940286 2.140712 33 H 2.964870 2.720525 4.198848 9.370285 2.164795 34 H 3.992203 3.305066 3.917076 10.999675 2.197761 35 H 2.808721 5.334816 7.110638 9.347845 2.830128 36 H 4.068727 5.512470 6.830430 11.092190 2.771375 37 H 3.274935 6.411612 7.883674 10.194419 3.500355 38 H 3.769807 1.992219 4.082006 9.654128 1.934947 39 H 5.247362 3.538585 4.824852 11.464485 2.713655 40 H 7.577933 5.923278 5.389243 15.027892 4.725701 41 H 7.554952 5.217145 5.567849 13.930190 4.711450 42 H 6.376063 3.227751 2.152911 12.899032 3.925115 43 H 3.356780 7.350616 8.733159 7.730561 5.807939 44 H 7.162079 2.101104 2.150446 12.003044 4.923933 45 H 4.091010 8.431517 10.132252 5.633758 7.126290 46 H 2.472871 5.647904 7.818934 5.649816 4.745267 47 H 5.836528 9.803153 11.670676 3.492224 8.900458 48 H 4.856598 7.561694 9.750195 3.492464 7.155081 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166630 3.088523 1.393913 3.836897 4.492093 17 C 3.567530 3.638137 1.394850 3.628838 4.912952 18 C 3.672840 4.412568 5.890418 4.293328 2.217687 19 C 4.447603 4.387823 2.448954 4.860076 5.831907 20 C 4.745066 4.797675 2.438531 4.689778 6.168930 21 C 4.829898 2.528359 3.456521 6.032869 5.414471 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075604 5.073070 2.792453 5.193310 6.529553 24 C 4.941178 5.524726 7.021461 5.352912 3.586028 25 C 5.612396 3.475239 4.082854 6.531306 6.171834 26 C 6.160097 6.704163 8.326896 6.588547 4.722483 27 C 5.226346 5.711786 7.009536 5.442715 4.126751 28 C 7.354070 7.818015 9.424770 7.674225 5.972524 29 C 6.587745 6.982286 8.278091 6.710614 5.511433 30 C 7.538602 7.939874 9.404347 7.728049 6.302940 31 C 8.919310 9.263575 10.706115 9.042053 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624785 34 H 2.746593 1.088989 2.863064 4.224717 3.073245 35 H 2.167667 4.191980 3.541146 1.090550 2.755887 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726262 38 H 3.224550 2.424404 2.713397 3.781110 3.754935 39 H 3.755495 3.879912 2.130492 3.635173 4.939400 40 H 5.160319 5.068084 3.424301 5.640290 6.474510 41 H 5.626252 5.705572 3.422498 5.392882 7.024644 42 H 4.988227 2.864108 3.753020 6.272148 5.569776 43 H 4.950271 5.422290 7.181832 5.813750 3.495925 44 H 6.467464 4.458351 4.880814 7.254572 7.021086 45 H 6.338471 6.921616 8.607570 6.861585 4.845854 46 H 4.583639 5.064717 6.148600 4.728579 3.726979 47 H 8.289277 8.743636 10.415970 8.629972 6.865998 48 H 7.055002 7.381881 8.513963 7.065304 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796949 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513239 4.145803 6.840028 4.232426 4.778894 22 C 6.655879 7.280912 1.367531 8.011358 8.551166 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900957 7.770104 1.475710 9.254445 9.142934 25 C 4.685401 4.171401 7.312129 5.296750 4.834337 26 C 9.124469 9.134625 2.509989 10.489722 10.501863 27 C 8.074400 7.529739 2.484105 9.380806 8.907819 28 C 10.313887 10.123490 3.780463 11.671815 11.503575 29 C 9.393266 8.695336 3.763726 10.681441 10.061750 30 C 10.435622 9.928701 4.269673 11.760283 11.305890 31 C 11.783397 11.148102 5.704806 13.093034 12.514818 32 H 2.751403 3.851864 4.310039 3.981759 4.822128 33 H 4.138311 4.472211 3.620797 5.461272 5.724144 34 H 2.923599 4.159664 4.700321 4.202383 5.157160 35 H 4.563391 3.834233 4.110423 5.585223 4.990112 36 H 3.374215 3.007347 5.356603 4.161297 3.855842 37 H 4.556245 4.632463 4.321518 5.524835 5.586085 38 H 3.997424 2.871703 4.913509 5.045311 4.186121 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414571 4.632644 7.091787 4.060833 5.146077 43 H 7.573213 8.317971 2.212404 8.918441 9.575402 44 H 5.569862 4.710408 8.037826 6.064811 5.264545 45 H 9.262244 9.535614 2.740300 10.628131 10.875714 46 H 7.297615 6.559056 2.673466 8.561844 7.928767 47 H 11.253149 11.158439 4.654718 12.618738 12.536242 48 H 9.718683 8.766114 4.630886 10.953000 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793284 8.844618 0.000000 24 C 7.844289 2.537823 9.783697 0.000000 25 C 2.091393 7.716387 5.337618 8.016557 0.000000 26 C 8.970028 3.031381 11.090906 1.400558 9.219902 27 C 7.913436 3.763509 9.722089 1.400302 7.723927 28 C 10.000728 4.411473 12.189548 2.421720 10.039199 29 C 9.061440 4.946471 10.952492 2.422072 8.679461 30 C 10.042831 5.207784 12.128156 2.794146 9.795073 31 C 11.274960 6.618958 13.399874 4.229301 10.875834 32 H 4.832798 4.220994 4.847031 5.694017 5.970497 33 H 3.238774 3.841956 6.110399 4.619007 3.884618 34 H 2.644441 4.520557 5.145932 5.959111 4.136297 35 H 6.343657 4.880916 5.734599 4.919100 6.513712 36 H 6.019742 5.791722 4.337018 6.413601 6.495822 37 H 6.910564 4.656833 5.955434 5.393365 7.551928 38 H 3.704338 5.656430 5.086937 5.589523 3.183996 39 H 4.594714 7.261952 3.369083 7.390198 4.181231 40 H 4.723396 8.516572 2.161418 9.974070 6.027773 41 H 5.582926 9.420943 2.144300 9.812211 5.307578 42 H 1.080323 6.936731 4.875463 8.215118 3.150750 43 H 7.627748 1.079889 9.814905 2.942621 8.521009 44 H 3.135670 8.553274 5.900997 8.606386 1.080418 45 H 9.185515 2.744351 11.344477 2.162237 9.660154 46 H 7.223618 4.025706 8.807940 2.146646 6.914908 47 H 10.900827 5.074525 13.184996 3.404342 11.001734 48 H 9.328881 5.884770 11.093802 3.405026 8.709016 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149696 8.073703 7.528166 8.391181 33 H 5.758972 4.830433 6.833904 6.069175 6.967568 34 H 7.025222 6.364610 8.232658 7.674806 8.519467 35 H 6.212837 4.763116 7.164317 5.943706 7.049508 36 H 7.669934 6.423745 8.739151 7.662484 8.737037 37 H 6.492252 5.654912 7.606771 6.901526 7.786399 38 H 6.949012 5.179077 7.790952 6.255631 7.490789 39 H 8.783243 6.971792 9.664348 8.044716 9.337188 40 H 11.151322 10.208008 12.382150 11.535905 12.559326 41 H 11.193961 9.449623 12.122897 10.524917 11.819776 42 H 9.272516 8.450228 10.385367 9.655812 10.560135 43 H 2.929259 4.299322 4.257653 5.299984 5.282684 44 H 9.813513 8.163198 10.525542 8.999655 10.154545 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282037 3.310858 0.000000 34 H 9.883821 2.593221 1.778188 0.000000 35 H 8.298847 3.058448 4.284848 4.731614 0.000000 36 H 10.024769 2.492396 4.744208 4.530221 1.775857 37 H 9.105278 2.474203 4.898338 4.856636 1.774408 38 H 8.657908 4.034870 2.573319 3.479221 3.482199 39 H 10.487609 4.308076 4.508498 4.616912 3.521169 40 H 13.918796 4.511526 6.141416 4.677855 6.460468 41 H 12.965134 5.798278 6.571213 6.156883 5.546334 42 H 11.840481 4.756657 3.631755 2.540476 6.742615 43 H 6.622559 5.156266 4.672201 5.294768 5.939023 44 H 11.140161 6.907515 4.774928 5.187968 7.120481 45 H 4.583585 6.827923 6.013208 7.077877 6.644979 46 H 4.597192 5.590511 4.285622 5.829703 3.961815 47 H 2.675919 8.947392 7.748289 9.090558 8.164306 48 H 2.675822 8.060445 6.520074 8.177893 6.189099 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816083 0.000000 39 H 3.154557 4.693014 2.392690 0.000000 40 H 4.968645 6.177925 6.022879 4.948371 0.000000 41 H 4.521352 6.287884 4.732909 2.493789 4.298143 42 H 6.245755 7.043000 4.521809 5.253127 4.320217 43 H 6.830255 5.623408 6.644911 8.319745 9.356405 44 H 7.183595 8.308029 3.707793 4.555664 6.826790 45 H 7.949636 6.654782 7.500719 9.294891 11.201953 46 H 5.632614 5.100842 4.220633 5.945027 9.441359 47 H 9.706936 8.492586 8.837150 10.725145 13.291803 48 H 7.933087 7.349373 6.311196 8.010023 11.864754 41 42 43 44 45 41 H 0.000000 42 H 6.040872 0.000000 43 H 10.464141 7.607839 0.000000 44 H 5.538044 4.166698 9.360882 0.000000 45 H 11.637432 9.366126 2.295030 10.335507 0.000000 46 H 8.426573 7.829670 4.766112 7.324058 4.295010 47 H 13.175875 11.238857 4.714304 11.498358 2.454711 48 H 10.460509 10.016795 6.315915 8.906014 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558335361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137190495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2506 984. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000614 -0.000003539 -0.000002360 2 9 0.000000396 -0.000002309 -0.000000408 3 9 -0.000000307 0.000002051 0.000000519 4 8 -0.000000232 0.000001657 0.000000641 5 7 0.000000360 -0.000000955 0.000003442 6 7 0.000000008 -0.000000392 -0.000001723 7 7 0.000000117 0.000000707 0.000004186 8 7 0.000000250 -0.000000865 0.000005757 9 7 -0.000000236 0.000001991 -0.000000673 10 6 -0.000000025 0.000000192 0.000000117 11 6 0.000000043 -0.000000419 -0.000001774 12 6 0.000000271 -0.000001361 0.000001595 13 6 -0.000000096 0.000000703 0.000000173 14 6 -0.000000268 0.000001177 -0.000003138 15 6 0.000000171 -0.000001259 -0.000001859 16 6 -0.000000036 -0.000000618 0.000000022 17 6 -0.000000390 0.000002430 0.000000654 18 6 0.000000143 -0.000001586 -0.000001870 19 6 0.000000165 -0.000000165 0.000000156 20 6 -0.000000545 0.000002932 0.000000723 21 6 0.000000223 -0.000001580 0.000004219 22 6 0.000000522 -0.000003315 -0.000002124 23 6 -0.000000348 0.000001631 0.000000291 24 6 0.000000100 -0.000000798 -0.000001587 25 6 -0.000000108 0.000000636 0.000005769 26 6 0.000000392 -0.000001744 -0.000001991 27 6 -0.000000152 0.000000877 -0.000000999 28 6 0.000000180 -0.000000988 -0.000001898 29 6 -0.000000150 0.000001549 -0.000000572 30 6 -0.000000026 0.000000661 -0.000001166 31 6 -0.000000636 0.000001235 -0.000000637 32 1 0.000000209 -0.000001393 -0.000002222 33 1 0.000000307 -0.000001522 0.000001643 34 1 0.000000498 -0.000002606 0.000001118 35 1 -0.000000449 0.000002212 -0.000002773 36 1 -0.000000376 0.000001787 -0.000003092 37 1 -0.000000238 0.000000721 -0.000004506 38 1 -0.000000315 0.000001820 0.000001951 39 1 -0.000000586 0.000003463 0.000000828 40 1 0.000000184 -0.000001191 -0.000000186 41 1 -0.000000744 0.000004306 0.000000980 42 1 0.000000629 -0.000002914 0.000003805 43 1 0.000000729 -0.000004462 -0.000002363 44 1 -0.000000119 0.000001640 0.000006712 45 1 0.000000481 -0.000003054 -0.000002663 46 1 -0.000000309 0.000001602 -0.000000497 47 1 0.000000238 -0.000001813 -0.000002189 48 1 -0.000000538 0.000002867 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000111 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 92 167 DE= -1.86D-11 DEPred=-1.74D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00317 0.00464 0.00505 0.00633 0.00735 Eigenvalues --- 0.00850 0.00947 0.01396 0.01540 0.01697 Eigenvalues --- 0.01777 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02213 0.02229 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02326 0.02431 0.02504 Eigenvalues --- 0.02527 0.02720 0.03263 0.03757 0.03977 Eigenvalues --- 0.05049 0.05334 0.05409 0.05575 0.05619 Eigenvalues --- 0.05700 0.06099 0.06457 0.06580 0.07316 Eigenvalues --- 0.07886 0.08183 0.08691 0.09350 0.12305 Eigenvalues --- 0.14673 0.15439 0.15788 0.15945 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16026 Eigenvalues --- 0.16053 0.16134 0.16218 0.16641 0.17184 Eigenvalues --- 0.18067 0.19926 0.21948 0.22005 0.22307 Eigenvalues --- 0.22841 0.23112 0.23394 0.24100 0.24299 Eigenvalues --- 0.24583 0.24874 0.24953 0.25055 0.25473 Eigenvalues --- 0.25603 0.25883 0.26228 0.26988 0.28089 Eigenvalues --- 0.29041 0.29232 0.29971 0.31377 0.32374 Eigenvalues --- 0.32672 0.33168 0.34181 0.34515 0.34540 Eigenvalues --- 0.34647 0.34685 0.34813 0.35182 0.35249 Eigenvalues --- 0.35490 0.35498 0.35542 0.35636 0.35700 Eigenvalues --- 0.35811 0.35987 0.36037 0.36093 0.36307 Eigenvalues --- 0.36692 0.41001 0.41892 0.42333 0.42722 Eigenvalues --- 0.43132 0.43577 0.44878 0.45993 0.46518 Eigenvalues --- 0.46890 0.47324 0.47651 0.47813 0.48123 Eigenvalues --- 0.48710 0.49049 0.50409 0.50593 0.52354 Eigenvalues --- 0.53498 0.53788 0.55714 0.56756 0.62324 Eigenvalues --- 0.65007 0.66545 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.36393540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.16601829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 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-0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00001 -0.00001 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.119434D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763645 -1.700267 2.596329 2 9 0 -3.549670 -1.002004 1.765908 3 9 0 -6.991681 -0.957347 -1.399756 4 8 0 -0.814806 0.237202 -1.265022 5 7 0 -2.120120 2.019275 0.700951 6 7 0 1.556027 -1.052317 0.249753 7 7 0 -1.849538 2.725947 -0.421242 8 7 0 -3.659756 3.572178 0.623218 9 7 0 8.633992 0.988733 -1.670984 10 6 0 -1.514323 -0.222069 -0.134153 11 6 0 -0.878576 -1.580382 0.289267 12 6 0 -1.368066 0.817731 1.004635 13 6 0 -2.998788 -0.433047 -0.467718 14 6 0 -0.819052 -2.561660 -0.885897 15 6 0 0.489753 -1.407737 0.898004 16 6 0 -3.943015 -0.807271 0.486949 17 6 0 -3.470907 -0.246516 -1.766916 18 6 0 2.659375 -0.983852 1.074635 19 6 0 -5.286035 -0.989782 0.207502 20 6 0 -4.809999 -0.418950 -2.100431 21 6 0 -3.204885 2.529798 1.300470 22 6 0 2.418031 -1.299647 2.383134 23 6 0 -5.695226 -0.787686 -1.101162 24 6 0 3.954500 -0.573916 0.498158 25 6 0 -2.799935 3.644693 -0.422013 26 6 0 5.152633 -0.726656 1.207178 27 6 0 3.991163 -0.017172 -0.786185 28 6 0 6.358191 -0.324372 0.655402 29 6 0 5.191296 0.386614 -1.349584 30 6 0 6.380420 0.235351 -0.627567 31 6 0 7.626708 0.651709 -1.204698 32 1 0 -1.529839 -1.997153 1.062293 33 1 0 -0.314044 1.082039 1.108814 34 1 0 -1.736539 0.429506 1.953005 35 1 0 -0.160756 -2.178906 -1.666567 36 1 0 -1.815326 -2.714719 -1.307441 37 1 0 -0.436296 -3.526737 -0.545873 38 1 0 -1.013353 1.183867 -1.365570 39 1 0 -2.758252 0.035228 -2.532145 40 1 0 -5.982874 -1.277178 0.984356 41 1 0 -5.163833 -0.271710 -3.113477 42 1 0 -3.614409 2.120721 2.212634 43 1 0 3.102981 -1.306419 3.217975 44 1 0 -2.867362 4.390611 -1.200705 45 1 0 5.153018 -1.174019 2.194832 46 1 0 3.064989 0.097214 -1.336629 47 1 0 7.281088 -0.447440 1.210455 48 1 0 5.211051 0.819327 -2.343348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447679 0.000000 3 F 8.755896 4.676630 0.000000 4 O 4.599491 4.266339 6.292765 0.000000 5 N 5.073810 3.507972 6.083202 2.957140 0.000000 6 N 2.560102 5.326292 8.705930 3.094875 4.811685 7 N 5.960355 4.644534 6.400452 2.824267 1.353484 8 N 7.159491 4.716036 5.975847 4.772971 2.188156 9 N 9.347890 12.814713 15.748729 9.487328 11.060698 10 C 3.850940 2.891569 5.669554 1.406811 2.467390 11 C 2.834395 3.106402 6.372678 2.392382 3.829940 12 C 3.663058 2.941150 6.368441 2.407167 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855123 14 C 3.920819 4.113499 6.398377 2.824426 5.019545 15 C 1.744963 4.151483 7.839287 3.014362 4.312155 16 C 5.234460 1.352176 3.588390 3.734437 3.370178 17 C 6.251618 3.613560 3.610532 2.746044 3.612312 18 C 2.534284 6.247434 9.963243 4.362901 5.657030 19 C 6.542929 2.333183 2.343834 4.864742 4.395558 20 C 7.400461 4.108158 2.353839 4.134007 4.585643 21 C 5.943225 3.578985 5.813022 4.189298 1.340437 22 C 1.715500 6.006913 10.147419 5.110986 5.868543 23 C 7.498084 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622533 11.116114 5.149077 6.608084 25 C 7.097752 5.190461 6.301229 4.032666 2.089301 26 C 4.705409 8.724567 12.423112 6.530783 7.790337 27 C 4.969012 8.021672 11.040075 4.836458 6.611087 28 C 6.079410 9.992903 13.521961 7.446830 8.796393 29 C 6.287241 9.382912 12.256985 6.008555 7.767051 30 C 6.759310 10.289142 13.447375 7.223408 8.786724 31 C 8.190313 11.682067 14.707971 8.451900 10.025089 32 H 2.775153 2.359049 6.080674 3.304544 4.075621 33 H 3.333968 3.904393 7.419088 2.568970 2.075253 34 H 3.346747 2.317685 6.385991 3.352949 2.059646 35 H 4.388154 4.965050 6.944418 2.535074 5.202785 36 H 4.787444 3.922603 5.467314 3.117159 5.151430 37 H 3.827438 4.627279 7.092529 3.850673 5.928582 38 H 5.212734 4.584440 6.350305 0.972474 2.488644 39 H 6.458866 4.491710 4.493265 2.328815 3.846630 40 H 6.949315 2.570414 2.608442 5.836264 5.086038 41 H 8.353302 5.191075 2.597685 4.752875 5.390979 42 H 5.823618 3.155180 5.824931 4.845566 2.127998 43 H 2.452356 6.816078 11.106191 6.150534 6.684043 44 H 8.043660 6.192466 6.756500 4.633350 3.130160 45 H 4.439001 8.714949 12.667349 7.041098 8.082534 46 H 4.898497 7.388350 10.112007 3.882979 5.893335 47 H 6.779918 10.859161 14.518442 8.493539 9.732779 48 H 7.108317 9.846495 12.367442 6.149196 8.028307 6 7 8 9 10 6 N 0.000000 7 N 5.130632 0.000000 8 N 6.980674 2.254749 0.000000 9 N 7.612668 10.699728 12.770035 0.000000 10 C 3.203707 2.980871 4.424117 10.335192 0.000000 11 C 2.491526 4.471248 5.864756 10.046486 1.558355 12 C 3.552076 2.430273 3.603373 10.355161 1.549004 13 C 4.652376 3.361872 4.203433 11.780955 1.536039 14 C 3.034603 5.407088 6.926110 10.128262 2.553861 15 C 1.297494 4.929507 6.487949 8.869690 2.547053 16 C 5.509607 4.206077 4.390715 12.886559 2.574252 17 C 5.475978 3.643516 4.508972 12.168140 2.548477 18 C 1.379310 6.027484 7.803372 6.864806 4.411490 19 C 6.842478 5.100144 4.860975 14.184865 3.864185 20 C 6.815482 4.634045 4.966933 13.524307 3.842719 21 C 6.049945 2.199939 1.323682 12.302985 3.533966 22 C 2.314203 6.502467 7.985704 7.765998 4.791797 23 C 7.380763 5.253306 5.111266 14.450151 4.328392 24 C 2.458302 6.739529 8.670791 5.389313 5.516488 25 C 6.441084 1.321873 1.355382 11.804607 4.085035 26 C 3.736081 7.975126 9.822382 4.831795 6.819244 27 C 2.841581 6.463101 8.567754 4.832244 5.547747 28 C 4.873935 8.822156 10.749112 3.509357 7.912670 29 C 4.224167 7.477141 9.611498 3.509701 6.842010 30 C 5.069768 8.601037 10.653826 2.595168 7.923361 31 C 6.470882 9.732189 11.800622 1.160012 9.244891 32 H 3.327988 4.960923 5.978861 10.940283 2.140712 33 H 2.964899 2.720523 4.198855 9.370343 2.164795 34 H 3.992224 3.305066 3.917076 10.999725 2.197762 35 H 2.808706 5.334829 7.110632 9.347810 2.830132 36 H 4.068716 5.512473 6.830405 11.092158 2.771373 37 H 3.274924 6.411618 7.883658 10.194384 3.500355 38 H 3.769815 1.992227 4.082004 9.654151 1.934946 39 H 5.247353 3.538593 4.824836 11.464467 2.713655 40 H 7.577943 5.923274 5.389207 15.027906 4.725702 41 H 7.554944 5.217147 5.567820 13.930165 4.711450 42 H 6.376086 3.227750 2.152911 12.899117 3.925104 43 H 3.356780 7.350600 8.733159 7.730571 5.807932 44 H 7.162099 2.101103 2.150446 12.003128 4.923928 45 H 4.091026 8.431452 10.132194 5.633757 7.126277 46 H 2.472852 5.648074 7.819115 5.649814 4.745312 47 H 5.836536 9.803119 11.670657 3.492225 8.900450 48 H 4.856586 7.561852 9.750380 3.492463 7.155117 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900960 3.871064 2.495358 0.000000 16 C 3.166633 3.088526 1.393914 3.836891 4.492100 17 C 3.567529 3.638139 1.394850 3.628833 4.912949 18 C 3.672840 4.412583 5.890421 4.293322 2.217687 19 C 4.447605 4.387824 2.448954 4.860069 5.831913 20 C 4.745067 4.797678 2.438531 4.689772 6.168929 21 C 4.829888 2.528358 3.456503 6.032856 5.414472 22 C 3.915445 4.551712 6.182255 4.770529 2.436298 23 C 5.075606 5.073072 2.792454 5.193304 6.529556 24 C 4.941177 5.524754 7.021466 5.352899 3.586029 25 C 5.612392 3.475238 4.082842 6.531302 6.171834 26 C 6.160105 6.704154 8.326894 6.588568 4.722490 27 C 5.226335 5.711868 7.009550 5.442658 4.126746 28 C 7.354075 7.818019 9.424769 7.674235 5.972529 29 C 6.587735 6.982367 8.278105 6.710559 5.511429 30 C 7.538600 7.939917 9.404353 7.728026 6.302940 31 C 8.919306 9.263622 10.706120 9.042026 7.720026 32 H 1.093349 2.820118 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746593 1.088989 2.863070 4.224715 3.073250 35 H 2.167668 4.191987 3.541143 1.090550 2.755883 36 H 2.171105 4.245461 2.704023 1.092561 3.447547 37 H 2.163647 4.706025 4.017884 1.092470 2.726264 38 H 3.224550 2.424407 2.713393 3.781113 3.754931 39 H 3.755495 3.879915 2.130493 3.635170 4.939394 40 H 5.160323 5.068087 3.424301 5.640284 6.474520 41 H 5.626253 5.705574 3.422498 5.392877 7.024641 42 H 4.988215 2.864106 3.753000 6.272130 5.569777 43 H 4.950271 5.422283 7.181831 5.813754 3.495924 44 H 6.467460 4.458350 4.880802 7.254568 7.021086 45 H 6.338489 6.921574 8.607564 6.861636 4.845867 46 H 4.583619 5.064843 6.148624 4.728482 3.726969 47 H 8.289286 8.743620 10.415965 8.629999 6.866005 48 H 7.054986 7.381990 8.513982 7.065223 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630846 6.796943 0.000000 19 C 1.383873 2.783067 7.992591 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513215 4.145786 6.840050 4.232400 4.778873 22 C 6.655889 7.280906 1.367532 8.011369 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384966 24 C 7.900970 7.770098 1.475711 9.254454 9.142927 25 C 4.685384 4.171387 7.312144 5.296729 4.834318 26 C 9.124475 9.134617 2.509991 10.489728 10.501857 27 C 8.074423 7.529735 2.484106 9.380820 8.907812 28 C 10.313894 10.123481 3.780464 11.671821 11.503566 29 C 9.393288 8.695331 3.763727 10.681454 10.061740 30 C 10.435636 9.928693 4.269674 11.760292 11.305879 31 C 11.783411 11.148092 5.704807 13.093042 12.514804 32 H 2.751410 3.851870 4.310040 3.981768 4.822136 33 H 4.138313 4.472210 3.620815 5.461273 5.724144 34 H 2.923606 4.159669 4.700338 4.202389 5.157167 35 H 4.563387 3.834228 4.110412 5.585217 4.990105 36 H 3.374203 3.007339 5.356598 4.161284 3.855833 37 H 4.556237 4.632458 4.321515 5.524825 5.586078 38 H 3.997421 2.871697 4.913506 5.045307 4.186115 39 H 3.350880 1.082974 6.587721 3.866006 2.145302 40 H 2.151569 3.865454 8.647697 1.082442 3.410000 41 H 3.839309 2.163299 8.902248 3.399922 1.083117 42 H 3.414543 4.632626 7.091812 4.060802 5.146055 43 H 7.573223 8.317964 2.212406 8.918452 9.575400 44 H 5.569846 4.710393 8.037839 6.064788 5.264525 45 H 9.262245 9.535607 2.740303 10.628135 10.875712 46 H 7.297646 6.559057 2.673466 8.561863 7.928761 47 H 11.253152 11.158427 4.654719 12.618741 12.536234 48 H 9.718710 8.766110 4.630887 10.953015 10.100187 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793259 8.844623 0.000000 24 C 7.844331 2.537825 9.783698 0.000000 25 C 2.091392 7.716379 5.337596 8.016593 0.000000 26 C 8.970023 3.031376 11.090907 1.400558 9.219886 27 C 7.913551 3.763518 9.722090 1.400302 7.724046 28 C 10.000741 4.411472 12.189547 2.421720 10.039202 29 C 9.061561 4.946480 10.952491 2.422072 8.679587 30 C 10.042902 5.207788 12.128154 2.794146 9.795140 31 C 11.275039 6.618961 13.399870 4.229301 10.875911 32 H 4.832783 4.220997 4.847040 5.694017 5.970488 33 H 3.238781 3.841946 6.110400 4.619043 3.884621 34 H 2.644441 4.520557 5.145939 5.959141 4.136297 35 H 6.343652 4.880914 5.734591 4.919082 6.513715 36 H 6.019720 5.791725 4.337007 6.413589 6.495810 37 H 6.910549 4.656844 5.955426 5.393352 7.551923 38 H 3.704337 5.656414 5.086931 5.589530 3.183997 39 H 4.594703 7.261939 3.369082 7.390185 4.181224 40 H 4.723369 8.516589 2.161418 9.974085 6.027751 41 H 5.582907 9.420937 2.144300 9.812199 5.307561 42 H 1.080323 6.936737 4.875435 8.215162 3.150750 43 H 7.627749 1.079889 9.814911 2.942626 8.520999 44 H 3.135670 8.553264 5.900973 8.606420 1.080418 45 H 9.185461 2.744339 11.344480 2.162238 9.660089 46 H 7.223785 4.025719 8.807943 2.146646 6.915089 47 H 10.900811 5.074520 13.184994 3.404343 11.001705 48 H 9.329046 5.884780 11.093800 3.405026 8.709197 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803719 6.149688 8.073709 7.528158 8.391179 33 H 5.758960 4.830537 6.833908 6.069276 6.967621 34 H 7.025217 6.364688 8.232665 7.674884 8.519511 35 H 6.212854 4.763045 7.164322 5.943638 7.049478 36 H 7.669952 6.423689 8.739159 7.662428 8.737012 37 H 6.492286 5.654837 7.606790 6.901453 7.786372 38 H 6.948994 5.179127 7.790942 6.255681 7.490808 39 H 8.783229 6.971780 9.664332 8.044702 9.337172 40 H 11.151334 10.208028 12.382162 11.535925 12.559342 41 H 11.193951 9.449605 12.122883 10.524895 11.819756 42 H 9.272515 8.450339 10.385385 9.655929 10.560207 43 H 2.929249 4.299340 4.257651 5.300002 5.282693 44 H 9.813493 8.163317 10.525542 8.999785 10.154612 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282093 3.310853 0.000000 34 H 9.883869 2.593215 1.778188 0.000000 35 H 8.298814 3.058448 4.284857 4.731618 0.000000 36 H 10.024740 2.492397 4.744207 4.530216 1.775857 37 H 9.105246 2.474200 4.898342 4.856633 1.774408 38 H 8.657929 4.034869 2.573320 3.479224 3.482207 39 H 10.487591 4.308080 4.508497 4.616917 3.521165 40 H 13.918811 4.511536 6.141419 4.677863 6.460462 41 H 12.965111 5.798287 6.571213 6.156889 5.546326 42 H 11.840561 4.756637 3.631761 2.540475 6.742605 43 H 6.622568 5.156268 4.672189 5.294765 5.939020 44 H 11.140238 6.907507 4.774930 5.187967 7.120485 45 H 4.583583 6.827941 6.013153 7.077837 6.645028 46 H 4.597190 5.590496 4.285782 5.829818 3.961693 47 H 2.675920 8.947402 7.748269 9.090545 8.164329 48 H 2.675821 8.060431 6.520208 8.177996 6.189002 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816087 0.000000 39 H 3.154555 4.693011 2.392685 0.000000 40 H 4.968632 6.177916 6.022875 4.948371 0.000000 41 H 4.521345 6.287878 4.732903 2.493788 4.298142 42 H 6.245726 7.042979 4.521806 5.253115 4.320186 43 H 6.830259 5.623419 6.644894 8.319732 9.356424 44 H 7.183584 8.308026 3.707794 4.555656 6.826766 45 H 7.949685 6.654861 7.500682 9.294880 11.201964 46 H 5.632521 5.100717 4.220725 5.945017 9.441384 47 H 9.706962 8.492630 8.837127 10.725128 13.291812 48 H 7.933005 7.349266 6.311272 8.010009 11.864776 41 42 43 44 45 41 H 0.000000 42 H 6.040852 0.000000 43 H 10.464135 7.607846 0.000000 44 H 5.538024 4.166697 9.360869 0.000000 45 H 11.637428 9.366078 2.294996 10.335438 0.000000 46 H 8.426554 7.829828 4.766135 7.324241 4.295011 47 H 13.175862 11.238847 4.714293 11.498325 2.454709 48 H 10.460482 10.016953 6.315937 8.906204 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833843 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555746413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134601087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2599 192. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000514 -0.000003506 -0.000002349 2 9 0.000000440 -0.000002335 -0.000000198 3 9 -0.000000525 0.000002049 0.000000411 4 8 -0.000000510 0.000001855 0.000000627 5 7 -0.000000395 -0.000000918 0.000003422 6 7 -0.000000258 -0.000000646 -0.000001441 7 7 -0.000000030 0.000000467 0.000004066 8 7 0.000000560 -0.000000957 0.000005747 9 7 -0.000000717 0.000001811 -0.000000445 10 6 -0.000000002 0.000000082 0.000000323 11 6 -0.000000016 -0.000000231 -0.000001857 12 6 0.000000459 -0.000001509 0.000001333 13 6 -0.000000180 0.000000671 0.000000534 14 6 -0.000000299 0.000001214 -0.000003075 15 6 0.000000482 -0.000001167 -0.000002138 16 6 0.000000608 -0.000000391 -0.000000266 17 6 -0.000000528 0.000002519 0.000000460 18 6 0.000000429 -0.000001378 -0.000001645 19 6 -0.000000517 -0.000000175 -0.000000375 20 6 -0.000000335 0.000002937 0.000000647 21 6 0.000000609 -0.000001690 0.000004427 22 6 0.000000541 -0.000003417 -0.000002265 23 6 -0.000000017 0.000001532 0.000000900 24 6 0.000000161 -0.000000897 -0.000001654 25 6 0.000000068 0.000000794 0.000005626 26 6 0.000000178 -0.000001764 -0.000002253 27 6 -0.000000209 0.000000918 -0.000000710 28 6 -0.000000043 -0.000001115 -0.000001952 29 6 -0.000000316 0.000001576 -0.000000532 30 6 -0.000000289 0.000000531 -0.000000905 31 6 0.000000456 0.000001649 -0.000001192 32 1 0.000000161 -0.000001520 -0.000002089 33 1 0.000000327 -0.000001447 0.000001655 34 1 0.000000411 -0.000002594 0.000001109 35 1 -0.000000483 0.000002200 -0.000002733 36 1 -0.000000416 0.000001724 -0.000003132 37 1 -0.000000172 0.000000684 -0.000004573 38 1 -0.000000153 0.000001854 0.000001951 39 1 -0.000000620 0.000003444 0.000000837 40 1 0.000000310 -0.000001173 -0.000000117 41 1 -0.000000732 0.000004302 0.000001015 42 1 0.000000511 -0.000002911 0.000003804 43 1 0.000000772 -0.000004407 -0.000002393 44 1 -0.000000202 0.000001692 0.000006706 45 1 0.000000492 -0.000003188 -0.000002589 46 1 -0.000000345 0.000001699 -0.000000502 47 1 0.000000331 -0.000001887 -0.000002199 48 1 -0.000000511 0.000003016 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001856 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 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= 5.14D-11 DEPred=-1.12D-10 R=-4.59D-01 Trust test=-4.59D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00317 0.00464 0.00505 0.00633 0.00735 Eigenvalues --- 0.00850 0.00947 0.01396 0.01540 0.01697 Eigenvalues --- 0.01777 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02213 0.02229 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02326 0.02431 0.02504 Eigenvalues --- 0.02527 0.02720 0.03263 0.03757 0.03977 Eigenvalues --- 0.05049 0.05334 0.05409 0.05575 0.05619 Eigenvalues --- 0.05700 0.06099 0.06457 0.06580 0.07316 Eigenvalues --- 0.07886 0.08183 0.08691 0.09350 0.12305 Eigenvalues --- 0.14673 0.15439 0.15788 0.15945 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16026 Eigenvalues --- 0.16053 0.16134 0.16218 0.16641 0.17184 Eigenvalues --- 0.18067 0.19926 0.21948 0.22005 0.22307 Eigenvalues --- 0.22841 0.23112 0.23394 0.24100 0.24299 Eigenvalues --- 0.24583 0.24874 0.24953 0.25055 0.25473 Eigenvalues --- 0.25603 0.25883 0.26228 0.26988 0.28089 Eigenvalues --- 0.29041 0.29232 0.29971 0.31377 0.32374 Eigenvalues --- 0.32672 0.33168 0.34181 0.34515 0.34540 Eigenvalues --- 0.34647 0.34685 0.34813 0.35182 0.35249 Eigenvalues --- 0.35490 0.35498 0.35542 0.35636 0.35700 Eigenvalues --- 0.35811 0.35987 0.36037 0.36093 0.36307 Eigenvalues --- 0.36692 0.41001 0.41892 0.42333 0.42722 Eigenvalues --- 0.43132 0.43577 0.44878 0.45993 0.46518 Eigenvalues --- 0.46890 0.47324 0.47651 0.47813 0.48123 Eigenvalues --- 0.48710 0.49049 0.50409 0.50593 0.52354 Eigenvalues --- 0.53498 0.53788 0.55714 0.56756 0.62324 Eigenvalues --- 0.65007 0.66545 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.72729196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.16601830D-03 Quartic linear search produced a step of -0.73503. Iteration 1 RMS(Cart)= 0.00004803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20534 0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 -0.00000 0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 -0.00000 -0.00000 -0.00000 1.92094 A58 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-0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A78 2.08818 0.00000 -0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 0.00000 2.09986 A80 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 0.00000 2.09334 A84 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13877 -0.00000 -0.00000 0.00001 0.00000 3.13877 D3 -0.00527 0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 -0.00000 -0.00000 -0.00001 3.12251 D5 -2.84359 0.00000 0.00001 0.00000 0.00001 -2.84358 D6 -0.75781 0.00000 0.00001 0.00000 0.00001 -0.75780 D7 1.35526 0.00000 0.00001 0.00000 0.00001 1.35527 D8 3.03748 0.00000 0.00001 0.00000 0.00001 3.03750 D9 0.00976 0.00000 -0.00000 -0.00000 -0.00000 0.00976 D10 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0.00000 0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.608738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700278 2.596330 2 9 0 -3.549659 -1.001999 1.765917 3 9 0 -6.991692 -0.957349 -1.399725 4 8 0 -0.814811 0.237173 -1.265041 5 7 0 -2.120104 2.019274 0.700916 6 7 0 1.556022 -1.052325 0.249755 7 7 0 -1.849519 2.725931 -0.421286 8 7 0 -3.659709 3.572206 0.623186 9 7 0 8.633979 0.988777 -1.670961 10 6 0 -1.514323 -0.222083 -0.134163 11 6 0 -0.878580 -1.580394 0.289270 12 6 0 -1.368057 0.817728 1.004612 13 6 0 -2.998791 -0.433058 -0.467717 14 6 0 -0.819060 -2.561684 -0.885885 15 6 0 0.489750 -1.407748 0.898006 16 6 0 -3.943012 -0.807272 0.486958 17 6 0 -3.470917 -0.246532 -1.766913 18 6 0 2.659370 -0.983857 1.074638 19 6 0 -5.286035 -0.989780 0.207522 20 6 0 -4.810012 -0.418964 -2.100418 21 6 0 -3.204851 2.529825 1.300443 22 6 0 2.418026 -1.299651 2.383137 23 6 0 -5.695234 -0.787691 -1.101140 24 6 0 3.954492 -0.573911 0.498164 25 6 0 -2.799898 3.644695 -0.422055 26 6 0 5.152635 -0.726725 1.207152 27 6 0 3.991144 -0.017085 -0.786144 28 6 0 6.358191 -0.324429 0.655381 29 6 0 5.191276 0.386712 -1.349538 30 6 0 6.380409 0.235377 -0.627552 31 6 0 7.626696 0.651745 -1.204678 32 1 0 -1.529845 -1.997155 1.062300 33 1 0 -0.314033 1.082031 1.108790 34 1 0 -1.736534 0.429515 1.952986 35 1 0 -0.160771 -2.178935 -1.666563 36 1 0 -1.815337 -2.714750 -1.307421 37 1 0 -0.436298 -3.526756 -0.545855 38 1 0 -1.013348 1.183840 -1.365594 39 1 0 -2.758266 0.035205 -2.532148 40 1 0 -5.982869 -1.277169 0.984383 41 1 0 -5.163853 -0.271728 -3.113462 42 1 0 -3.614375 2.120763 2.212615 43 1 0 3.102976 -1.306415 3.217978 44 1 0 -2.867321 4.390607 -1.200754 45 1 0 5.153027 -1.174156 2.194775 46 1 0 3.064962 0.097356 -1.336564 47 1 0 7.281096 -0.447554 1.210409 48 1 0 5.211022 0.819489 -2.343274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599501 4.266339 6.292765 0.000000 5 N 5.073820 3.507983 6.083202 2.957138 0.000000 6 N 2.560102 5.326280 8.705930 3.094876 4.811670 7 N 5.960364 4.644545 6.400456 2.824263 1.353484 8 N 7.159498 4.716069 5.975881 4.772976 2.188156 9 N 9.347888 12.814693 15.748733 9.487324 11.060653 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106395 6.372677 2.392383 3.829940 12 C 3.663067 2.941153 6.368438 2.407167 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920815 4.113494 6.398383 2.824425 5.019545 15 C 1.744963 4.151472 7.839285 3.014368 4.312153 16 C 5.234452 1.352176 3.588391 3.734436 3.370183 17 C 6.251620 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247418 9.963241 4.362905 5.657016 19 C 6.542920 2.333184 2.343834 4.864741 4.395562 20 C 7.400460 4.108158 2.353839 4.134006 4.585638 21 C 5.943233 3.579014 5.813042 4.189302 1.340436 22 C 1.715500 6.006898 10.147414 5.110994 5.868539 23 C 7.498078 3.587400 1.341171 4.989563 4.889582 24 C 3.981524 7.622516 11.116113 5.149078 6.608059 25 C 7.097760 5.190484 6.301252 4.032667 2.089301 26 C 4.705410 8.724558 12.423110 6.530792 7.790348 27 C 4.969008 8.021644 11.040075 4.836443 6.611010 28 C 6.079411 9.992892 13.521961 7.446837 8.796392 29 C 6.287237 9.382884 12.256986 6.008542 7.766975 30 C 6.759308 10.289122 13.447376 7.223405 8.786685 31 C 8.190312 11.682047 14.707974 8.451896 10.025046 32 H 2.775151 2.359038 6.080669 3.304545 4.075624 33 H 3.333976 3.904391 7.419086 2.568975 2.075254 34 H 3.346758 2.317682 6.385981 3.352950 2.059645 35 H 4.388156 4.965043 6.944418 2.535067 5.202778 36 H 4.787437 3.922600 5.467323 3.117162 5.151435 37 H 3.827428 4.627278 7.092541 3.850670 5.928583 38 H 5.212741 4.584444 6.350311 0.972474 2.488639 39 H 6.458871 4.491710 4.493266 2.328813 3.846620 40 H 6.949302 2.570413 2.608444 5.836263 5.086044 41 H 8.353303 5.191075 2.597685 4.752874 5.390972 42 H 5.823625 3.155214 5.824950 4.845571 2.127998 43 H 2.452358 6.816062 11.106185 6.150542 6.684038 44 H 8.043669 6.192489 6.756527 4.633351 3.130160 45 H 4.439004 8.714947 12.667345 7.041112 8.082577 46 H 4.898492 7.388313 10.112007 3.882950 5.893216 47 H 6.779919 10.859155 14.518442 8.493550 9.732799 48 H 7.108313 9.846462 12.367444 6.149174 8.028200 6 7 8 9 10 6 N 0.000000 7 N 5.130616 0.000000 8 N 6.980658 2.254749 0.000000 9 N 7.612669 10.699679 12.769965 0.000000 10 C 3.203703 2.980870 4.424126 10.335181 0.000000 11 C 2.491527 4.471246 5.864765 10.046489 1.558355 12 C 3.552063 2.430273 3.603374 10.355129 1.549004 13 C 4.652373 3.361873 4.203454 11.780949 1.536038 14 C 3.034610 5.407085 6.926124 10.128281 2.553861 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509600 4.206084 4.390746 12.886548 2.574251 17 C 5.475981 3.643512 4.508989 12.168144 2.548477 18 C 1.379310 6.027470 7.803350 6.864806 4.411486 19 C 6.842474 5.100152 4.861012 14.184858 3.864185 20 C 6.815486 4.634044 4.966956 13.524314 3.842718 21 C 6.049930 2.199939 1.323682 12.302925 3.533975 22 C 2.314203 6.502464 7.985693 7.765996 4.791797 23 C 7.380763 5.253310 5.111298 14.450152 4.328392 24 C 2.458302 6.739503 8.670755 5.389313 5.516481 25 C 6.441069 1.321873 1.355381 11.804543 4.085041 26 C 3.736074 7.975137 9.822384 4.831795 6.819246 27 C 2.841589 6.463018 8.567658 4.832244 5.547726 28 C 4.873930 8.822155 10.749099 3.509357 7.912669 29 C 4.224173 7.477058 9.611397 3.509701 6.841989 30 C 5.069768 8.600995 10.653767 2.595168 7.923351 31 C 6.470883 9.732143 11.800556 1.160012 9.244880 32 H 3.327988 4.960924 5.978874 10.940285 2.140712 33 H 2.964881 2.720525 4.198849 9.370306 2.164796 34 H 3.992214 3.305066 3.917075 10.999696 2.197761 35 H 2.808720 5.334819 7.110636 9.347837 2.830127 36 H 4.068724 5.512478 6.830430 11.092182 2.771377 37 H 3.274927 6.411615 7.883673 10.194402 3.500356 38 H 3.769807 1.992221 4.082006 9.654130 1.934946 39 H 5.247360 3.538582 4.824843 11.464476 2.713655 40 H 7.577935 5.923284 5.389246 15.027894 4.725701 41 H 7.554951 5.217143 5.567838 13.930178 4.711450 42 H 6.376073 3.227751 2.152911 12.899059 3.925113 43 H 3.356780 7.350596 8.733143 7.730564 5.807932 44 H 7.162084 2.101104 2.150446 12.003060 4.923934 45 H 4.091013 8.431495 10.132234 5.633758 7.126286 46 H 2.472868 5.647943 7.818977 5.649815 4.745277 47 H 5.836529 9.803140 11.670669 3.492224 8.900455 48 H 4.856595 7.561733 9.750242 3.492463 7.155090 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836891 4.492094 17 C 3.567532 3.638135 1.394850 3.628841 4.912952 18 C 3.672840 4.412571 5.890417 4.293328 2.217687 19 C 4.447602 4.387823 2.448954 4.860071 5.831909 20 C 4.745069 4.797673 2.438531 4.689780 6.168931 21 C 4.829897 2.528359 3.456519 6.032867 5.414472 22 C 3.915445 4.551709 6.182253 4.770530 2.436298 23 C 5.075605 5.073068 2.792453 5.193309 6.529554 24 C 4.941178 5.524734 7.021461 5.352909 3.586028 25 C 5.612397 3.475239 4.082856 6.531309 6.171833 26 C 6.160099 6.704162 8.326894 6.588552 4.722485 27 C 5.226343 5.711808 7.009537 5.442701 4.126750 28 C 7.354070 7.818018 9.424769 7.674227 5.972525 29 C 6.587742 6.982310 8.278093 6.710600 5.511432 30 C 7.538601 7.939888 9.404347 7.728042 6.302940 31 C 8.919308 9.263591 10.706115 9.042044 7.720026 32 H 1.093349 2.820119 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624785 34 H 2.746593 1.088989 2.863063 4.224715 3.073249 35 H 2.167667 4.191981 3.541140 1.090550 2.755888 36 H 2.171105 4.245464 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092470 2.726260 38 H 3.224550 2.424404 2.713398 3.781113 3.754932 39 H 3.755499 3.879909 2.130492 3.635180 4.939400 40 H 5.160318 5.068085 3.424301 5.640283 6.474512 41 H 5.626256 5.705569 3.422498 5.392887 7.024645 42 H 4.988225 2.864107 3.753015 6.272144 5.569778 43 H 4.950271 5.422279 7.181828 5.813756 3.495925 44 H 6.467465 4.458351 4.880817 7.254575 7.021085 45 H 6.338475 6.921606 8.607568 6.861598 4.845857 46 H 4.583634 5.064751 6.148604 4.728555 3.726977 47 H 8.289278 8.743634 10.415967 8.629978 6.865999 48 H 7.054997 7.381913 8.513966 7.065282 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796947 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513240 4.145796 6.840031 4.232425 4.778886 22 C 6.655880 7.280908 1.367531 8.011359 8.551164 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900959 7.770101 1.475710 9.254446 9.142930 25 C 4.685405 4.171397 7.312126 5.296754 4.834333 26 C 9.124470 9.134621 2.509990 10.489723 10.501860 27 C 8.074405 7.529735 2.484105 9.380808 8.907814 28 C 10.313888 10.123486 3.780463 11.671816 11.503570 29 C 9.393270 8.695332 3.763726 10.681443 10.061744 30 C 10.435625 9.928696 4.269673 11.760284 11.305884 31 C 11.783400 11.148096 5.704806 13.093035 12.514810 32 H 2.751402 3.851869 4.310040 3.981761 4.822133 33 H 4.138312 4.472210 3.620799 5.461272 5.724144 34 H 2.923598 4.159661 4.700329 4.202381 5.157157 35 H 4.563382 3.834230 4.110425 5.585214 4.990107 36 H 3.374206 3.007354 5.356603 4.161288 3.855847 37 H 4.556242 4.632469 4.321515 5.524833 5.586091 38 H 3.997425 2.871701 4.913501 5.045313 4.186120 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414569 4.632635 7.091793 4.060828 5.146067 43 H 7.573213 8.317966 2.212405 8.918442 9.575399 44 H 5.569868 4.710406 8.037821 6.064816 5.264543 45 H 9.262244 9.535611 2.740301 10.628132 10.875713 46 H 7.297622 6.559053 2.673466 8.561847 7.928762 47 H 11.253149 11.158433 4.654718 12.618739 12.536238 48 H 9.718689 8.766109 4.630886 10.953001 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793279 8.844618 0.000000 24 C 7.844299 2.537824 9.783695 0.000000 25 C 2.091393 7.716372 5.337618 8.016560 0.000000 26 C 8.970027 3.031381 11.090906 1.400558 9.219892 27 C 7.913465 3.763511 9.722086 1.400302 7.723952 28 C 10.000732 4.411474 12.189546 2.421720 10.039194 29 C 9.061472 4.946473 10.952489 2.422072 8.679490 30 C 10.042851 5.207786 12.128153 2.794146 9.795086 31 C 11.274982 6.618959 13.399870 4.229301 10.875851 32 H 4.832795 4.220996 4.847035 5.694017 5.970496 33 H 3.238775 3.841942 6.110399 4.619017 3.884618 34 H 2.644440 4.520555 5.145929 5.959124 4.136296 35 H 6.343655 4.880923 5.734591 4.919100 6.513712 36 H 6.019740 5.791726 4.337016 6.413600 6.495827 37 H 6.910562 4.656840 5.955437 5.393358 7.551930 38 H 3.704338 5.656416 5.086937 5.589519 3.183997 39 H 4.594706 7.261946 3.369083 7.390192 4.181225 40 H 4.723397 8.516575 2.161418 9.974073 6.027779 41 H 5.582916 9.420940 2.144300 9.812206 5.307572 42 H 1.080323 6.936726 4.875454 8.215130 3.150750 43 H 7.627735 1.079889 9.814904 2.942623 8.520989 44 H 3.135670 8.553256 5.900998 8.606387 1.080418 45 H 9.185501 2.744350 11.344478 2.162237 9.660132 46 H 7.223659 4.025708 8.807937 2.146646 6.914949 47 H 10.900824 5.074525 13.184994 3.404342 11.001721 48 H 9.328925 5.884772 11.093798 3.405026 8.709060 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391180 33 H 5.758970 4.830463 6.833907 6.069207 6.967586 34 H 7.025227 6.364635 8.232666 7.674832 8.519485 35 H 6.212845 4.763101 7.164321 5.943690 7.049502 36 H 7.669939 6.423733 8.739153 7.662471 8.737032 37 H 6.492256 5.654889 7.606770 6.901502 7.786386 38 H 6.949002 5.179084 7.790944 6.255639 7.490789 39 H 8.783237 6.971786 9.664341 8.044709 9.337180 40 H 11.151325 10.208011 12.382153 11.535909 12.559329 41 H 11.193956 9.449615 12.122890 10.524907 11.819767 42 H 9.272519 8.450258 10.385375 9.655845 10.560157 43 H 2.929259 4.299326 4.257655 5.299988 5.282687 44 H 9.813500 8.163221 10.525534 8.999682 10.154555 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282057 3.310853 0.000000 34 H 9.883842 2.593217 1.778188 0.000000 35 H 8.298840 3.058448 4.284853 4.731615 0.000000 36 H 10.024762 2.492394 4.744210 4.530217 1.775857 37 H 9.105263 2.474204 4.898338 4.856635 1.774408 38 H 8.657909 4.034869 2.573321 3.479221 3.482200 39 H 10.487600 4.308081 4.508497 4.616909 3.521169 40 H 13.918799 4.511527 6.141417 4.677854 6.460457 41 H 12.965123 5.798285 6.571212 6.156879 5.546331 42 H 11.840506 4.756652 3.631756 2.540475 6.742611 43 H 6.622562 5.156268 4.672183 5.294763 5.939030 44 H 11.140175 6.907515 4.774929 5.187967 7.120482 45 H 4.583584 6.827928 6.013193 7.077872 6.644996 46 H 4.597191 5.590508 4.285667 5.829737 3.961787 47 H 2.675919 8.947395 7.748286 9.090562 8.164315 48 H 2.675821 8.060441 6.520116 8.177926 6.189075 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816085 0.000000 39 H 3.154572 4.693023 2.392687 0.000000 40 H 4.968633 6.177921 6.022881 4.948371 0.000000 41 H 4.521361 6.287893 4.732908 2.493789 4.298143 42 H 6.245748 7.042997 4.521808 5.253118 4.320216 43 H 6.830259 5.623416 6.644894 8.319738 9.356408 44 H 7.183602 8.308032 3.707795 4.555659 6.826796 45 H 7.949648 6.654798 7.500703 9.294886 11.201957 46 H 5.632594 5.100807 4.220651 5.945020 9.441364 47 H 9.706943 8.492592 8.837139 10.725137 13.291806 48 H 7.933068 7.349340 6.311212 8.010015 11.864758 41 42 43 44 45 41 H 0.000000 42 H 6.040860 0.000000 43 H 10.464137 7.607832 0.000000 44 H 5.538039 4.166697 9.360859 0.000000 45 H 11.637430 9.366117 2.295026 10.335482 0.000000 46 H 8.426564 7.829711 4.766116 7.324098 4.295010 47 H 13.175869 11.238858 4.714304 11.498341 2.454711 48 H 10.460497 10.016839 6.315920 8.906057 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558306585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137161675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3292 557. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 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 0.000000551 -0.000003405 -0.000002285 2 9 0.000000409 -0.000002298 -0.000000328 3 9 -0.000000347 0.000002047 0.000000506 4 8 -0.000000269 0.000001710 0.000000769 5 7 0.000000312 -0.000000801 0.000003433 6 7 -0.000000003 -0.000000361 -0.000001707 7 7 -0.000000060 0.000000531 0.000004252 8 7 0.000000275 -0.000000788 0.000005857 9 7 -0.000000463 0.000001922 -0.000000555 10 6 -0.000000057 0.000000215 0.000000207 11 6 0.000000058 -0.000000520 -0.000001827 12 6 0.000000170 -0.000001406 0.000001513 13 6 -0.000000125 0.000000683 0.000000226 14 6 -0.000000327 0.000001234 -0.000003145 15 6 0.000000178 -0.000001148 -0.000001925 16 6 0.000000108 -0.000000547 -0.000000101 17 6 -0.000000406 0.000002450 0.000000625 18 6 0.000000218 -0.000001468 -0.000001796 19 6 0.000000030 -0.000000162 0.000000052 20 6 -0.000000487 0.000002938 0.000000703 21 6 0.000000335 -0.000001800 0.000004224 22 6 0.000000615 -0.000003524 -0.000002251 23 6 -0.000000295 0.000001611 0.000000429 24 6 0.000000170 -0.000000848 -0.000001570 25 6 0.000000081 0.000000642 0.000005571 26 6 0.000000195 -0.000001686 -0.000002003 27 6 -0.000000181 0.000000742 -0.000000907 28 6 0.000000140 -0.000001192 -0.000001758 29 6 -0.000000435 0.000001690 -0.000000642 30 6 -0.000000210 0.000000597 -0.000001037 31 6 0.000000038 0.000001466 -0.000000965 32 1 0.000000243 -0.000001461 -0.000002166 33 1 0.000000298 -0.000001482 0.000001600 34 1 0.000000540 -0.000002615 0.000001129 35 1 -0.000000429 0.000002195 -0.000002771 36 1 -0.000000364 0.000001784 -0.000003108 37 1 -0.000000240 0.000000708 -0.000004521 38 1 -0.000000272 0.000001822 0.000001939 39 1 -0.000000638 0.000003424 0.000000816 40 1 0.000000204 -0.000001184 -0.000000171 41 1 -0.000000738 0.000004297 0.000000976 42 1 0.000000617 -0.000002882 0.000003821 43 1 0.000000767 -0.000004472 -0.000002396 44 1 -0.000000164 0.000001684 0.000006684 45 1 0.000000479 -0.000003148 -0.000002678 46 1 -0.000000316 0.000001701 -0.000000478 47 1 0.000000316 -0.000001879 -0.000002204 48 1 -0.000000521 0.000002980 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006684 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000041 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 92 169 DE= -2.50D-11 DEPred=-2.61D-12 R= 9.59D+00 Trust test= 9.59D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00297 0.00346 0.00480 0.00631 0.00734 Eigenvalues --- 0.00846 0.00945 0.01396 0.01540 0.01697 Eigenvalues --- 0.01778 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02206 Eigenvalues --- 0.02212 0.02228 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02326 0.02430 0.02504 Eigenvalues --- 0.02528 0.02721 0.03262 0.03734 0.03976 Eigenvalues --- 0.05049 0.05335 0.05402 0.05574 0.05619 Eigenvalues --- 0.05700 0.06100 0.06457 0.06580 0.07313 Eigenvalues --- 0.07886 0.08184 0.08705 0.09350 0.12305 Eigenvalues --- 0.14674 0.15442 0.15806 0.15944 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16025 Eigenvalues --- 0.16053 0.16135 0.16222 0.16657 0.17181 Eigenvalues --- 0.18067 0.19925 0.21917 0.21997 0.22307 Eigenvalues --- 0.22840 0.23109 0.23399 0.24100 0.24286 Eigenvalues --- 0.24595 0.24878 0.24961 0.25062 0.25478 Eigenvalues --- 0.25611 0.25895 0.26232 0.26989 0.28106 Eigenvalues --- 0.29039 0.29229 0.29972 0.31371 0.32375 Eigenvalues --- 0.32671 0.33165 0.34196 0.34515 0.34540 Eigenvalues --- 0.34649 0.34688 0.34814 0.35182 0.35270 Eigenvalues --- 0.35490 0.35498 0.35546 0.35636 0.35701 Eigenvalues --- 0.35812 0.35995 0.36054 0.36105 0.36311 Eigenvalues --- 0.36734 0.40989 0.41907 0.42327 0.42720 Eigenvalues --- 0.43139 0.43577 0.44876 0.45992 0.46524 Eigenvalues --- 0.46892 0.47331 0.47660 0.47813 0.48117 Eigenvalues --- 0.48757 0.49051 0.50447 0.50677 0.52356 Eigenvalues --- 0.53500 0.53906 0.55789 0.56822 0.62360 Eigenvalues --- 0.65063 0.66726 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.39919776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97393970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.136240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700274 2.596329 2 9 0 -3.549662 -1.001997 1.765916 3 9 0 -6.991689 -0.957351 -1.399732 4 8 0 -0.814810 0.237183 -1.265035 5 7 0 -2.120110 2.019275 0.700926 6 7 0 1.556024 -1.052321 0.249754 7 7 0 -1.849528 2.725935 -0.421275 8 7 0 -3.659726 3.572197 0.623194 9 7 0 8.633985 0.988765 -1.670964 10 6 0 -1.514323 -0.222078 -0.134160 11 6 0 -0.878579 -1.580389 0.289268 12 6 0 -1.368060 0.817731 1.004618 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819057 -2.561674 -0.885889 15 6 0 0.489751 -1.407742 0.898005 16 6 0 -3.943013 -0.807270 0.486957 17 6 0 -3.470915 -0.246529 -1.766914 18 6 0 2.659372 -0.983857 1.074636 19 6 0 -5.286036 -0.989780 0.207518 20 6 0 -4.810009 -0.418962 -2.100420 21 6 0 -3.204862 2.529817 1.300450 22 6 0 2.418029 -1.299654 2.383134 23 6 0 -5.695232 -0.787691 -1.101145 24 6 0 3.954496 -0.573914 0.498162 25 6 0 -2.799913 3.644693 -0.422045 26 6 0 5.152635 -0.726708 1.207160 27 6 0 3.991151 -0.017110 -0.786156 28 6 0 6.358192 -0.324415 0.655388 29 6 0 5.191283 0.386684 -1.349551 30 6 0 6.380413 0.235368 -0.627555 31 6 0 7.626702 0.651735 -1.204682 32 1 0 -1.529842 -1.997154 1.062298 33 1 0 -0.314037 1.082036 1.108795 34 1 0 -1.736534 0.429514 1.952992 35 1 0 -0.160765 -2.178924 -1.666564 36 1 0 -1.815333 -2.714738 -1.307429 37 1 0 -0.436297 -3.526749 -0.545862 38 1 0 -1.013351 1.183849 -1.365587 39 1 0 -2.758263 0.035209 -2.532147 40 1 0 -5.982870 -1.277170 0.984377 41 1 0 -5.163849 -0.271727 -3.113466 42 1 0 -3.614385 2.120752 2.212620 43 1 0 3.102980 -1.306422 3.217974 44 1 0 -2.867338 4.390606 -1.200743 45 1 0 5.153024 -1.174120 2.194791 46 1 0 3.064971 0.097316 -1.336583 47 1 0 7.281094 -0.447524 1.210423 48 1 0 5.211033 0.819445 -2.343293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599499 4.266339 6.292765 0.000000 5 N 5.073818 3.507978 6.083202 2.957138 0.000000 6 N 2.560102 5.326284 8.705930 3.094876 4.811676 7 N 5.960363 4.644538 6.400453 2.824263 1.353484 8 N 7.159498 4.716055 5.975870 4.772974 2.188156 9 N 9.347888 12.814700 15.748735 9.487328 11.060669 10 C 3.850944 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392382 3.829940 12 C 3.663066 2.941151 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920816 4.113499 6.398381 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014366 4.312153 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746044 3.612309 18 C 2.534284 6.247424 9.963242 4.362905 5.657024 19 C 6.542922 2.333184 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134007 4.585640 21 C 5.943232 3.579002 5.813036 4.189300 1.340436 22 C 1.715500 6.006904 10.147416 5.110994 5.868545 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622522 11.116114 5.149079 6.608070 25 C 7.097759 5.190474 6.301244 4.032666 2.089301 26 C 4.705409 8.724561 12.423111 6.530791 7.790348 27 C 4.969009 8.021654 11.040077 4.836450 6.611035 28 C 6.079410 9.992896 13.521963 7.446837 8.796396 29 C 6.287238 9.382893 12.256989 6.008548 7.767000 30 C 6.759308 10.289129 13.447378 7.223408 8.786699 31 C 8.190312 11.682054 14.707976 8.451900 10.025061 32 H 2.775151 2.359044 6.080670 3.304544 4.075624 33 H 3.333977 3.904391 7.419087 2.568972 2.075253 34 H 3.346755 2.317683 6.385985 3.352949 2.059646 35 H 4.388154 4.965048 6.944420 2.535069 5.202780 36 H 4.787440 3.922605 5.467321 3.117159 5.151432 37 H 3.827431 4.627281 7.092536 3.850671 5.928582 38 H 5.212740 4.584442 6.350310 0.972474 2.488640 39 H 6.458870 4.491710 4.493266 2.328815 3.846625 40 H 6.949305 2.570413 2.608443 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390975 42 H 5.823624 3.155201 5.824945 4.845569 2.127998 43 H 2.452358 6.816068 11.106188 6.150542 6.684046 44 H 8.043668 6.192479 6.756517 4.633350 3.130160 45 H 4.439002 8.714947 12.667346 7.041109 8.082567 46 H 4.898493 7.388326 10.112009 3.882961 5.893254 47 H 6.779918 10.859157 14.518443 8.493549 9.732797 48 H 7.108314 9.846473 12.367447 6.149183 8.028233 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980664 2.254749 0.000000 9 N 7.612669 10.699698 12.769989 0.000000 10 C 3.203705 2.980869 4.424123 10.335186 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552067 2.430273 3.603373 10.355140 1.549004 13 C 4.652374 3.361871 4.203447 11.780953 1.536038 14 C 3.034607 5.407084 6.926118 10.128276 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509602 4.206080 4.390734 12.886553 2.574251 17 C 5.475981 3.643513 4.508984 12.168146 2.548477 18 C 1.379310 6.027478 7.803360 6.864806 4.411488 19 C 6.842475 5.100148 4.860999 14.184862 3.864185 20 C 6.815485 4.634043 4.966949 13.524316 3.842719 21 C 6.049935 2.199939 1.323682 12.302945 3.533972 22 C 2.314203 6.502470 7.985701 7.765996 4.791799 23 C 7.380764 5.253307 5.111287 14.450155 4.328392 24 C 2.458302 6.739515 8.670770 5.389313 5.516485 25 C 6.441075 1.321873 1.355381 11.804566 4.085038 26 C 3.736076 7.975138 9.822388 4.831795 6.819247 27 C 2.841587 6.463046 8.567690 4.832244 5.547734 28 C 4.873932 8.822160 10.749107 3.509358 7.912671 29 C 4.224172 7.477086 9.611429 3.509702 6.841997 30 C 5.069768 8.601012 10.653788 2.595168 7.923355 31 C 6.470883 9.732161 11.800580 1.160012 9.244885 32 H 3.327988 4.960923 5.978870 10.940285 2.140712 33 H 2.964888 2.720524 4.198850 9.370318 2.164795 34 H 3.992217 3.305066 3.917076 10.999705 2.197761 35 H 2.808714 5.334820 7.110634 9.347829 2.830129 36 H 4.068721 5.512473 6.830420 11.092175 2.771375 37 H 3.274926 6.411614 7.883668 10.194398 3.500355 38 H 3.769811 1.992222 4.082004 9.654140 1.934946 39 H 5.247358 3.538586 4.824842 11.464477 2.713655 40 H 7.577938 5.923279 5.389232 15.027900 4.725702 41 H 7.554949 5.217144 5.567833 13.930179 4.711450 42 H 6.376078 3.227751 2.152911 12.899078 3.925110 43 H 3.356780 7.350604 8.733155 7.730565 5.807934 44 H 7.162090 2.101104 2.150446 12.003086 4.923932 45 H 4.091017 8.431487 10.132226 5.633758 7.126284 46 H 2.472863 5.647985 7.819020 5.649815 4.745289 47 H 5.836531 9.803139 11.670670 3.492225 8.900455 48 H 4.856593 7.561771 9.750285 3.492463 7.155100 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836892 4.492096 17 C 3.567531 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412577 5.890419 4.293325 2.217687 19 C 4.447604 4.387823 2.448954 4.860071 5.831910 20 C 4.745068 4.797675 2.438531 4.689776 6.168930 21 C 4.829894 2.528359 3.456514 6.032863 5.414472 22 C 3.915445 4.551713 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193307 6.529555 24 C 4.941178 5.524742 7.021464 5.352905 3.586028 25 C 5.612395 3.475239 4.082850 6.531305 6.171833 26 C 6.160100 6.704162 8.326895 6.588555 4.722486 27 C 5.226341 5.711828 7.009543 5.442688 4.126749 28 C 7.354072 7.818020 9.424770 7.674228 5.972526 29 C 6.587741 6.982328 8.278098 6.710588 5.511432 30 C 7.538601 7.939898 9.404350 7.728037 6.302940 31 C 8.919309 9.263601 10.706119 9.042039 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073248 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424404 2.713396 3.781112 3.754932 39 H 3.755497 3.879912 2.130493 3.635174 4.939398 40 H 5.160320 5.068085 3.424301 5.640285 6.474514 41 H 5.626254 5.705571 3.422498 5.392882 7.024644 42 H 4.988222 2.864107 3.753011 6.272140 5.569777 43 H 4.950271 5.422284 7.181830 5.813753 3.495924 44 H 6.467463 4.458351 4.880810 7.254571 7.021085 45 H 6.338478 6.921599 8.607567 6.861607 4.845859 46 H 4.583631 5.064779 6.148612 4.728533 3.726975 47 H 8.289280 8.743632 10.415968 8.629983 6.866001 48 H 7.054995 7.381936 8.513973 7.065265 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796947 0.000000 19 C 1.383873 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513231 4.145794 6.840040 4.232416 4.778883 22 C 6.655883 7.280909 1.367531 8.011363 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900963 7.770102 1.475710 9.254450 9.142931 25 C 4.685396 4.171394 7.312135 5.296744 4.834328 26 C 9.124472 9.134621 2.509990 10.489725 10.501860 27 C 8.074411 7.529738 2.484105 9.380813 8.907816 28 C 10.313891 10.123486 3.780463 11.671818 11.503571 29 C 9.393277 8.695334 3.763727 10.681448 10.061745 30 C 10.435629 9.928698 4.269673 11.760288 11.305885 31 C 11.783405 11.148098 5.704806 13.093039 12.514812 32 H 2.751406 3.851868 4.310040 3.981763 4.822133 33 H 4.138312 4.472210 3.620807 5.461272 5.724144 34 H 2.923601 4.159665 4.700332 4.202384 5.157161 35 H 4.563386 3.834229 4.110418 5.585217 4.990107 36 H 3.374207 3.007347 5.356600 4.161289 3.855841 37 H 4.556241 4.632463 4.321514 5.524831 5.586085 38 H 3.997424 2.871701 4.913505 5.045311 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414560 4.632633 7.091801 4.060819 5.146065 43 H 7.573217 8.317967 2.212405 8.918446 9.575401 44 H 5.569859 4.710401 8.037831 6.064804 5.264536 45 H 9.262244 9.535610 2.740301 10.628133 10.875713 46 H 7.297631 6.559057 2.673466 8.561854 7.928764 47 H 11.253151 11.158434 4.654718 12.618740 12.536238 48 H 9.718697 8.766113 4.630886 10.953008 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844312 2.537824 9.783697 0.000000 25 C 2.091393 7.716380 5.337610 8.016575 0.000000 26 C 8.970029 3.031378 11.090907 1.400558 9.219896 27 C 7.913493 3.763513 9.722090 1.400302 7.723984 28 C 10.000738 4.411472 12.189548 2.421720 10.039202 29 C 9.061500 4.946475 10.952492 2.422072 8.679522 30 C 10.042869 5.207786 12.128155 2.794146 9.795107 31 C 11.275002 6.618959 13.399873 4.229301 10.875873 32 H 4.832792 4.220996 4.847036 5.694017 5.970493 33 H 3.238777 3.841949 6.110399 4.619028 3.884619 34 H 2.644441 4.520557 5.145933 5.959130 4.136297 35 H 6.343654 4.880917 5.734593 4.919092 6.513712 36 H 6.019733 5.791724 4.337013 6.413595 6.495819 37 H 6.910558 4.656839 5.955432 5.393355 7.551926 38 H 3.704337 5.656418 5.086936 5.589525 3.183996 39 H 4.594707 7.261946 3.369083 7.390192 4.181225 40 H 4.723387 8.516580 2.161418 9.974077 6.027767 41 H 5.582914 9.420940 2.144300 9.812205 5.307569 42 H 1.080323 6.936733 4.875449 8.215142 3.150750 43 H 7.627745 1.079889 9.814907 2.942623 8.520999 44 H 3.135670 8.553265 5.900989 8.606402 1.080418 45 H 9.185492 2.744345 11.344479 2.162237 9.660125 46 H 7.223698 4.025712 8.807941 2.146646 6.914993 47 H 10.900823 5.074523 13.184996 3.404342 11.001723 48 H 9.328962 5.884774 11.093802 3.405026 8.709103 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528162 8.391180 33 H 5.758970 4.830487 6.833910 6.069228 6.967598 34 H 7.025224 6.364651 8.232666 7.674847 8.519493 35 H 6.212845 4.763083 7.164319 5.943674 7.049494 36 H 7.669941 6.423719 8.739154 7.662458 8.737025 37 H 6.492263 5.654874 7.606775 6.901488 7.786382 38 H 6.949003 5.179100 7.790947 6.255654 7.490798 39 H 8.783237 6.971787 9.664341 8.044710 9.337181 40 H 11.151328 10.208018 12.382156 11.535915 12.559334 41 H 11.193956 9.449614 12.122890 10.524907 11.819767 42 H 9.272520 8.450284 10.385380 9.655871 10.560174 43 H 2.929255 4.299329 4.257652 5.299991 5.282687 44 H 9.813504 8.163254 10.525543 8.999717 10.154578 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282069 3.310854 0.000000 34 H 9.883849 2.593217 1.778188 0.000000 35 H 8.298832 3.058448 4.284854 4.731616 0.000000 36 H 10.024755 2.492396 4.744209 4.530218 1.775857 37 H 9.105258 2.474203 4.898340 4.856635 1.774408 38 H 8.657918 4.034869 2.573319 3.479222 3.482202 39 H 10.487601 4.308080 4.508498 4.616913 3.521167 40 H 13.918804 4.511530 6.141417 4.677858 6.460461 41 H 12.965123 5.798284 6.571212 6.156884 5.546330 42 H 11.840524 4.756649 3.631757 2.540475 6.742609 43 H 6.622562 5.156267 4.672192 5.294766 5.939024 44 H 11.140200 6.907512 4.774929 5.187968 7.120481 45 H 4.583584 6.827930 6.013185 7.077862 6.645002 46 H 4.597191 5.590505 4.285702 5.829761 3.961758 47 H 2.675920 8.947396 7.748284 9.090557 8.164317 48 H 2.675821 8.060439 6.520143 8.177946 6.189054 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154562 4.693016 2.392688 0.000000 40 H 4.968636 6.177921 6.022879 4.948371 0.000000 41 H 4.521353 6.287885 4.732907 2.493788 4.298143 42 H 6.245742 7.042991 4.521807 5.253119 4.320205 43 H 6.830258 5.623415 6.644898 8.319738 9.356414 44 H 7.183593 8.308028 3.707794 4.555658 6.826784 45 H 7.949657 6.654814 7.500700 9.294886 11.201958 46 H 5.632571 5.100781 4.220676 5.945023 9.441372 47 H 9.706947 8.492602 8.837139 10.725137 13.291808 48 H 7.933049 7.349319 6.311232 8.010017 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464138 7.607841 0.000000 44 H 5.538034 4.166697 9.360870 0.000000 45 H 11.637430 9.366108 2.295015 10.335475 0.000000 46 H 8.426564 7.829747 4.766122 7.324144 4.295011 47 H 13.175869 11.238857 4.714298 11.498343 2.454711 48 H 10.460497 10.016874 6.315924 8.906104 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556792245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135647205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1376 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3339 2794. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000538 -0.000003577 -0.000002403 2 9 0.000000403 -0.000002305 -0.000000374 3 9 -0.000000415 0.000002058 0.000000469 4 8 -0.000000337 0.000001733 0.000000575 5 7 0.000000111 -0.000000884 0.000003319 6 7 -0.000000001 -0.000000424 -0.000001545 7 7 -0.000000050 0.000000547 0.000004209 8 7 0.000000351 -0.000000696 0.000005739 9 7 -0.000000345 0.000001969 -0.000000625 10 6 -0.000000046 0.000000149 0.000000270 11 6 0.000000006 -0.000000308 -0.000001782 12 6 0.000000275 -0.000001397 0.000001455 13 6 -0.000000120 0.000000686 0.000000327 14 6 -0.000000271 0.000001181 -0.000003114 15 6 0.000000214 -0.000001330 -0.000001940 16 6 0.000000278 -0.000000538 -0.000000006 17 6 -0.000000464 0.000002466 0.000000557 18 6 0.000000343 -0.000001530 -0.000001783 19 6 -0.000000159 -0.000000153 -0.000000099 20 6 -0.000000479 0.000002925 0.000000684 21 6 0.000000466 -0.000001729 0.000004299 22 6 0.000000529 -0.000003285 -0.000002253 23 6 -0.000000169 0.000001585 0.000000564 24 6 0.000000066 -0.000000856 -0.000001633 25 6 0.000000015 0.000000583 0.000005715 26 6 0.000000290 -0.000001790 -0.000002163 27 6 -0.000000166 0.000000922 -0.000000799 28 6 0.000000148 -0.000001049 -0.000002048 29 6 -0.000000156 0.000001625 -0.000000477 30 6 -0.000000072 0.000000628 -0.000001066 31 6 -0.000000431 0.000001305 -0.000000737 32 1 0.000000216 -0.000001460 -0.000002178 33 1 0.000000314 -0.000001514 0.000001643 34 1 0.000000465 -0.000002584 0.000001116 35 1 -0.000000457 0.000002205 -0.000002754 36 1 -0.000000402 0.000001766 -0.000003106 37 1 -0.000000214 0.000000697 -0.000004526 38 1 -0.000000265 0.000001847 0.000001933 39 1 -0.000000567 0.000003458 0.000000821 40 1 0.000000239 -0.000001177 -0.000000153 41 1 -0.000000734 0.000004302 0.000001001 42 1 0.000000559 -0.000002899 0.000003881 43 1 0.000000737 -0.000004427 -0.000002371 44 1 -0.000000159 0.000001661 0.000006722 45 1 0.000000511 -0.000003197 -0.000002671 46 1 -0.000000323 0.000001720 -0.000000466 47 1 0.000000267 -0.000001930 -0.000002243 48 1 -0.000000539 0.000003018 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006722 RMS 0.000001851 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 0.000000068 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 92 170 DE= 1.00D-11 DEPred=-6.14D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00324 0.00482 0.00638 0.00733 Eigenvalues --- 0.00845 0.00944 0.01435 0.01541 0.01701 Eigenvalues --- 0.01788 0.01878 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02166 0.02195 0.02200 0.02205 Eigenvalues --- 0.02213 0.02227 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02326 0.02436 0.02506 Eigenvalues --- 0.02530 0.02725 0.03267 0.03713 0.03976 Eigenvalues --- 0.05049 0.05340 0.05397 0.05576 0.05619 Eigenvalues --- 0.05704 0.06092 0.06459 0.06580 0.07309 Eigenvalues --- 0.07899 0.08182 0.08741 0.09352 0.12308 Eigenvalues --- 0.14681 0.15441 0.15832 0.15954 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16028 Eigenvalues --- 0.16053 0.16137 0.16248 0.16714 0.17189 Eigenvalues --- 0.18073 0.19936 0.21839 0.21993 0.22319 Eigenvalues --- 0.22843 0.23099 0.23411 0.24101 0.24285 Eigenvalues --- 0.24600 0.24873 0.24983 0.25078 0.25475 Eigenvalues --- 0.25599 0.25903 0.26233 0.26990 0.28127 Eigenvalues --- 0.29053 0.29243 0.29967 0.31419 0.32380 Eigenvalues --- 0.32672 0.33200 0.34262 0.34515 0.34540 Eigenvalues --- 0.34656 0.34698 0.34820 0.35182 0.35296 Eigenvalues --- 0.35490 0.35499 0.35551 0.35637 0.35704 Eigenvalues --- 0.35811 0.36016 0.36067 0.36145 0.36310 Eigenvalues --- 0.36831 0.41062 0.41941 0.42391 0.42728 Eigenvalues --- 0.43150 0.43580 0.44986 0.45995 0.46520 Eigenvalues --- 0.46891 0.47436 0.47663 0.47819 0.48139 Eigenvalues --- 0.48907 0.49055 0.50454 0.50938 0.52358 Eigenvalues --- 0.53506 0.54423 0.56011 0.57400 0.62651 Eigenvalues --- 0.65250 0.68087 1.30549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.21389237D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20404 0.79596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 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-0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.554347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700279 2.596329 2 9 0 -3.549659 -1.001994 1.765919 3 9 0 -6.991693 -0.957352 -1.399722 4 8 0 -0.814812 0.237175 -1.265041 5 7 0 -2.120106 2.019276 0.700916 6 7 0 1.556022 -1.052323 0.249755 7 7 0 -1.849523 2.725931 -0.421288 8 7 0 -3.659713 3.572205 0.623184 9 7 0 8.633982 0.988778 -1.670957 10 6 0 -1.514323 -0.222081 -0.134163 11 6 0 -0.878580 -1.580392 0.289269 12 6 0 -1.368058 0.817731 1.004612 13 6 0 -2.998791 -0.433057 -0.467716 14 6 0 -0.819059 -2.561680 -0.885887 15 6 0 0.489750 -1.407745 0.898005 16 6 0 -3.943012 -0.807270 0.486960 17 6 0 -3.470919 -0.246534 -1.766912 18 6 0 2.659371 -0.983859 1.074637 19 6 0 -5.286036 -0.989779 0.207525 20 6 0 -4.810013 -0.418967 -2.100416 21 6 0 -3.204853 2.529825 1.300442 22 6 0 2.418028 -1.299657 2.383135 23 6 0 -5.695235 -0.787692 -1.101138 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799903 3.644694 -0.422058 26 6 0 5.152636 -0.726727 1.207153 27 6 0 3.991146 -0.017086 -0.786145 28 6 0 6.358193 -0.324431 0.655383 29 6 0 5.191278 0.386712 -1.349537 30 6 0 6.380411 0.235376 -0.627550 31 6 0 7.626699 0.651746 -1.204675 32 1 0 -1.529844 -1.997155 1.062299 33 1 0 -0.314034 1.082035 1.108787 34 1 0 -1.736532 0.429518 1.952987 35 1 0 -0.160768 -2.178931 -1.666563 36 1 0 -1.815335 -2.714745 -1.307425 37 1 0 -0.436299 -3.526754 -0.545857 38 1 0 -1.013350 1.183842 -1.365595 39 1 0 -2.758268 0.035202 -2.532148 40 1 0 -5.982869 -1.277167 0.984386 41 1 0 -5.163855 -0.271733 -3.113461 42 1 0 -3.614376 2.120764 2.212615 43 1 0 3.102979 -1.306425 3.217974 44 1 0 -2.867327 4.390604 -1.200758 45 1 0 5.153027 -1.174159 2.194775 46 1 0 3.064964 0.097355 -1.336565 47 1 0 7.281096 -0.447556 1.210411 48 1 0 5.211025 0.819490 -2.343272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599502 4.266339 6.292765 0.000000 5 N 5.073823 3.507980 6.083202 2.957137 0.000000 6 N 2.560102 5.326281 8.705930 3.094877 4.811671 7 N 5.960367 4.644541 6.400454 2.824261 1.353484 8 N 7.159501 4.716063 5.975878 4.772974 2.188155 9 N 9.347888 12.814694 15.748737 9.487327 11.060656 10 C 3.850946 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106397 6.372677 2.392383 3.829940 12 C 3.663070 2.941151 6.368439 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113498 6.398383 2.824423 5.019544 15 C 1.744963 4.151473 7.839285 3.014368 4.312153 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251620 3.613560 3.610532 2.746043 3.612307 18 C 2.534283 6.247419 9.963242 4.362907 5.657020 19 C 6.542920 2.333184 2.343834 4.864742 4.395561 20 C 7.400460 4.108158 2.353839 4.134006 4.585639 21 C 5.943236 3.579008 5.813041 4.189301 1.340436 22 C 1.715500 6.006900 10.147414 5.110997 5.868546 23 C 7.498078 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622517 11.116114 5.149081 6.608063 25 C 7.097763 5.190480 6.301250 4.032665 2.089301 26 C 4.705409 8.724558 12.423111 6.530795 7.790351 27 C 4.969008 8.021646 11.040078 4.836447 6.611014 28 C 6.079410 9.992892 13.521963 7.446840 8.796396 29 C 6.287237 9.382886 12.256990 6.008545 7.766978 30 C 6.759308 10.289123 13.447379 7.223408 8.786689 31 C 8.190311 11.682048 14.707978 8.451900 10.025049 32 H 2.775150 2.359042 6.080669 3.304544 4.075625 33 H 3.333982 3.904391 7.419086 2.568973 2.075253 34 H 3.346759 2.317682 6.385983 3.352949 2.059646 35 H 4.388154 4.965047 6.944422 2.535067 5.202778 36 H 4.787438 3.922606 5.467323 3.117158 5.151433 37 H 3.827428 4.627281 7.092538 3.850670 5.928582 38 H 5.212743 4.584443 6.350312 0.972474 2.488639 39 H 6.458872 4.491710 4.493266 2.328814 3.846622 40 H 6.949301 2.570413 2.608444 5.836263 5.086042 41 H 8.353303 5.191075 2.597685 4.752875 5.390974 42 H 5.823628 3.155209 5.824950 4.845571 2.127998 43 H 2.452358 6.816064 11.106186 6.150546 6.684047 44 H 8.043672 6.192484 6.756524 4.633349 3.130160 45 H 4.439003 8.714947 12.667345 7.041114 8.082580 46 H 4.898492 7.388316 10.112010 3.882953 5.893221 47 H 6.779918 10.859155 14.518443 8.493553 9.732802 48 H 7.108313 9.846463 12.367449 6.149178 8.028203 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980659 2.254748 0.000000 9 N 7.612670 10.699685 12.769970 0.000000 10 C 3.203703 2.980868 4.424125 10.335184 0.000000 11 C 2.491527 4.471246 5.864764 10.046490 1.558355 12 C 3.552063 2.430273 3.603374 10.355130 1.549004 13 C 4.652374 3.361871 4.203452 11.780952 1.536038 14 C 3.034609 5.407083 6.926122 10.128281 2.553860 15 C 1.297494 4.929504 6.487949 8.869690 2.547053 16 C 5.509600 4.206081 4.390742 12.886550 2.574251 17 C 5.475982 3.643512 4.508988 12.168148 2.548477 18 C 1.379310 6.027475 7.803355 6.864806 4.411488 19 C 6.842474 5.100149 4.861007 14.184861 3.864185 20 C 6.815486 4.634043 4.966955 13.524319 3.842719 21 C 6.049931 2.199939 1.323682 12.302929 3.533974 22 C 2.314204 6.502472 7.985700 7.765995 4.791800 23 C 7.380764 5.253308 5.111295 14.450156 4.328392 24 C 2.458302 6.739509 8.670760 5.389313 5.516483 25 C 6.441070 1.321873 1.355381 11.804549 4.085040 26 C 3.736074 7.975142 9.822389 4.831795 6.819248 27 C 2.841589 6.463024 8.567664 4.832244 5.547729 28 C 4.873931 8.822161 10.749105 3.509358 7.912671 29 C 4.224173 7.477063 9.611402 3.509702 6.841992 30 C 5.069769 8.601001 10.653772 2.595168 7.923353 31 C 6.470883 9.732149 11.800562 1.160012 9.244883 32 H 3.327988 4.960924 5.978874 10.940285 2.140712 33 H 2.964882 2.720524 4.198849 9.370307 2.164795 34 H 3.992213 3.305066 3.917076 10.999696 2.197761 35 H 2.808717 5.334818 7.110635 9.347836 2.830128 36 H 4.068723 5.512473 6.830426 11.092181 2.771375 37 H 3.274928 6.411613 7.883671 10.194404 3.500355 38 H 3.769809 1.992220 4.082005 9.654135 1.934946 39 H 5.247361 3.538584 4.824844 11.464481 2.713655 40 H 7.577936 5.923281 5.389241 15.027897 4.725701 41 H 7.554951 5.217143 5.567838 13.930184 4.711450 42 H 6.376074 3.227751 2.152911 12.899062 3.925113 43 H 3.356780 7.350606 8.733154 7.730563 5.807935 44 H 7.162085 2.101104 2.150446 12.003068 4.923933 45 H 4.091013 8.431500 10.132239 5.633758 7.126287 46 H 2.472868 5.647949 7.818982 5.649815 4.745280 47 H 5.836529 9.803146 11.670674 3.492224 8.900457 48 H 4.856595 7.561738 9.750246 3.492463 7.155093 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836893 4.492094 17 C 3.567531 3.638136 1.394850 3.628839 4.912952 18 C 3.672840 4.412574 5.890419 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860072 5.831909 20 C 4.745068 4.797674 2.438531 4.689778 6.168930 21 C 4.829896 2.528359 3.456518 6.032866 5.414472 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193309 6.529554 24 C 4.941178 5.524737 7.021463 5.352907 3.586028 25 C 5.612396 3.475239 4.082853 6.531306 6.171833 26 C 6.160099 6.704164 8.326896 6.588551 4.722485 27 C 5.226343 5.711811 7.009540 5.442699 4.126750 28 C 7.354071 7.818020 9.424771 7.674226 5.972525 29 C 6.587743 6.982312 8.278096 6.710599 5.511433 30 C 7.538602 7.939890 9.404349 7.728041 6.302940 31 C 8.919309 9.263593 10.706118 9.042044 7.720027 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184547 2.624786 34 H 2.746594 1.088989 2.863064 4.224716 3.073248 35 H 2.167668 4.191981 3.541142 1.090550 2.755887 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424404 2.713398 3.781111 3.754932 39 H 3.755498 3.879911 2.130493 3.635176 4.939400 40 H 5.160319 5.068085 3.424301 5.640286 6.474512 41 H 5.626254 5.705570 3.422498 5.392884 7.024645 42 H 4.988225 2.864107 3.753014 6.272144 5.569778 43 H 4.950271 5.422286 7.181830 5.813753 3.495925 44 H 6.467464 4.458351 4.880814 7.254572 7.021085 45 H 6.338475 6.921608 8.607568 6.861596 4.845857 46 H 4.583635 5.064754 6.148607 4.728553 3.726977 47 H 8.289279 8.743636 10.415969 8.629977 6.865999 48 H 7.054998 7.381915 8.513970 7.065282 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513236 4.145796 6.840035 4.232422 4.778886 22 C 6.655881 7.280910 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770103 1.475710 9.254448 9.142932 25 C 4.685402 4.171396 7.312132 5.296750 4.834331 26 C 9.124471 9.134623 2.509989 10.489724 10.501862 27 C 8.074407 7.529738 2.484105 9.380811 8.907818 28 C 10.313890 10.123488 3.780463 11.671817 11.503573 29 C 9.393273 8.695335 3.763726 10.681445 10.061748 30 C 10.435627 9.928700 4.269673 11.760286 11.305887 31 C 11.783402 11.148100 5.704806 13.093037 12.514815 32 H 2.751404 3.851868 4.310040 3.981761 4.822132 33 H 4.138312 4.472210 3.620803 5.461272 5.724144 34 H 2.923599 4.159663 4.700329 4.202382 5.157159 35 H 4.563386 3.834231 4.110421 5.585218 4.990109 36 H 3.374209 3.007349 5.356602 4.161291 3.855843 37 H 4.556242 4.632465 4.321514 5.524832 5.586087 38 H 3.997425 2.871702 4.913505 5.045312 4.186121 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414567 4.632636 7.091796 4.060826 5.146068 43 H 7.573215 8.317968 2.212404 8.918444 9.575401 44 H 5.569864 4.710404 8.037827 6.064811 5.264540 45 H 9.262244 9.535612 2.740300 10.628132 10.875714 46 H 7.297624 6.559057 2.673466 8.561850 7.928766 47 H 11.253150 11.158436 4.654718 12.618740 12.536240 48 H 9.718692 8.766114 4.630886 10.953005 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844303 2.537824 9.783697 0.000000 25 C 2.091393 7.716380 5.337615 8.016566 0.000000 26 C 8.970031 3.031380 11.090907 1.400558 9.219898 27 C 7.913470 3.763511 9.722089 1.400302 7.723959 28 C 10.000736 4.411473 12.189548 2.421720 10.039201 29 C 9.061476 4.946473 10.952492 2.422072 8.679496 30 C 10.042855 5.207785 12.128156 2.794146 9.795093 31 C 11.274986 6.618958 13.399874 4.229301 10.875857 32 H 4.832795 4.220995 4.847034 5.694017 5.970496 33 H 3.238775 3.841950 6.110399 4.619021 3.884618 34 H 2.644441 4.520558 5.145931 5.959124 4.136297 35 H 6.343655 4.880918 5.734594 4.919096 6.513711 36 H 6.019737 5.791724 4.337016 6.413598 6.495822 37 H 6.910561 4.656837 5.955435 5.393357 7.551927 38 H 3.704337 5.656421 5.086937 5.589523 3.183996 39 H 4.594707 7.261948 3.369083 7.390195 4.181225 40 H 4.723393 8.516576 2.161418 9.974074 6.027774 41 H 5.582916 9.420942 2.144300 9.812208 5.307571 42 H 1.080323 6.936732 4.875453 8.215134 3.150750 43 H 7.627745 1.079889 9.814906 2.942622 8.521000 44 H 3.135670 8.553265 5.900995 8.606394 1.080418 45 H 9.185504 2.744348 11.344478 2.162237 9.660137 46 H 7.223664 4.025709 8.807941 2.146646 6.914955 47 H 10.900827 5.074524 13.184996 3.404342 11.001728 48 H 9.328929 5.884772 11.093802 3.405026 8.709065 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073704 7.528164 8.391180 33 H 5.758973 4.830466 6.833910 6.069208 6.967588 34 H 7.025226 6.364636 8.232666 7.674832 8.519485 35 H 6.212842 4.763098 7.164318 5.943688 7.049500 36 H 7.669937 6.423731 8.739152 7.662469 8.737030 37 H 6.492256 5.654889 7.606771 6.901502 7.786387 38 H 6.949006 5.179089 7.790948 6.255644 7.490794 39 H 8.783240 6.971790 9.664344 8.044713 9.337184 40 H 11.151326 10.208014 12.382154 11.535911 12.559331 41 H 11.193958 9.449618 12.122893 10.524911 11.819771 42 H 9.272521 8.450262 10.385378 9.655848 10.560160 43 H 2.929257 4.299326 4.257652 5.299988 5.282685 44 H 9.813507 8.163228 10.525542 8.999690 10.154563 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282058 3.310855 0.000000 34 H 9.883841 2.593219 1.778188 0.000000 35 H 8.298838 3.058448 4.284852 4.731615 0.000000 36 H 10.024761 2.492395 4.744209 4.530219 1.775857 37 H 9.105264 2.474203 4.898339 4.856636 1.774408 38 H 8.657914 4.034870 2.573319 3.479221 3.482200 39 H 10.487605 4.308080 4.508497 4.616911 3.521169 40 H 13.918801 4.511528 6.141416 4.677856 6.460462 41 H 12.965128 5.798283 6.571212 6.156881 5.546332 42 H 11.840509 4.756653 3.631756 2.540476 6.742611 43 H 6.622560 5.156267 4.672193 5.294767 5.939025 44 H 11.140183 6.907514 4.774928 5.187968 7.120480 45 H 4.583585 6.827927 6.013196 7.077871 6.644992 46 H 4.597191 5.590508 4.285669 5.829738 3.961784 47 H 2.675920 8.947394 7.748288 9.090561 8.164312 48 H 2.675821 8.060442 6.520116 8.177926 6.189074 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816084 0.000000 39 H 3.154564 4.693018 2.392689 0.000000 40 H 4.968638 6.177922 6.022880 4.948371 0.000000 41 H 4.521356 6.287888 4.732909 2.493789 4.298143 42 H 6.245748 7.042996 4.521807 5.253119 4.320212 43 H 6.830257 5.623413 6.644900 8.319741 9.356409 44 H 7.183596 8.308029 3.707793 4.555659 6.826791 45 H 7.949647 6.654798 7.500707 9.294888 11.201956 46 H 5.632591 5.100806 4.220657 5.945025 9.441366 47 H 9.706941 8.492592 8.837143 10.725141 13.291806 48 H 7.933066 7.349341 6.311216 8.010020 11.864760 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464139 7.607840 0.000000 44 H 5.538038 4.166698 9.360871 0.000000 45 H 11.637431 9.366119 2.295022 10.335488 0.000000 46 H 8.426568 7.829715 4.766117 7.324105 4.295011 47 H 13.175872 11.238861 4.714301 11.498349 2.454711 48 H 10.460502 10.016842 6.315919 8.906064 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557213644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136068714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2977 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2216 2151. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000586 -0.000003579 -0.000002353 2 9 0.000000400 -0.000002301 -0.000000375 3 9 -0.000000359 0.000002052 0.000000496 4 8 -0.000000262 0.000001683 0.000000609 5 7 0.000000203 -0.000000863 0.000003401 6 7 0.000000031 -0.000000366 -0.000001629 7 7 0.000000043 0.000000613 0.000004221 8 7 0.000000238 -0.000000768 0.000005820 9 7 -0.000000347 0.000001968 -0.000000619 10 6 -0.000000071 0.000000176 0.000000195 11 6 -0.000000016 -0.000000361 -0.000001789 12 6 0.000000253 -0.000001371 0.000001527 13 6 -0.000000125 0.000000696 0.000000227 14 6 -0.000000266 0.000001182 -0.000003133 15 6 0.000000219 -0.000001287 -0.000001913 16 6 0.000000103 -0.000000572 -0.000000046 17 6 -0.000000407 0.000002436 0.000000646 18 6 0.000000201 -0.000001577 -0.000001868 19 6 0.000000035 -0.000000155 0.000000066 20 6 -0.000000495 0.000002928 0.000000699 21 6 0.000000389 -0.000001701 0.000004247 22 6 0.000000524 -0.000003306 -0.000002172 23 6 -0.000000276 0.000001607 0.000000417 24 6 0.000000133 -0.000000822 -0.000001596 25 6 -0.000000005 0.000000577 0.000005681 26 6 0.000000301 -0.000001782 -0.000002076 27 6 -0.000000175 0.000000889 -0.000000877 28 6 0.000000152 -0.000001090 -0.000001825 29 6 -0.000000277 0.000001612 -0.000000593 30 6 -0.000000140 0.000000630 -0.000001102 31 6 -0.000000295 0.000001341 -0.000000793 32 1 0.000000229 -0.000001429 -0.000002205 33 1 0.000000315 -0.000001527 0.000001642 34 1 0.000000493 -0.000002586 0.000001114 35 1 -0.000000452 0.000002205 -0.000002758 36 1 -0.000000381 0.000001784 -0.000003093 37 1 -0.000000231 0.000000707 -0.000004510 38 1 -0.000000302 0.000001831 0.000001936 39 1 -0.000000579 0.000003454 0.000000826 40 1 0.000000204 -0.000001182 -0.000000172 41 1 -0.000000744 0.000004299 0.000000984 42 1 0.000000607 -0.000002884 0.000003829 43 1 0.000000725 -0.000004452 -0.000002378 44 1 -0.000000144 0.000001660 0.000006707 45 1 0.000000507 -0.000003119 -0.000002703 46 1 -0.000000302 0.000001665 -0.000000474 47 1 0.000000283 -0.000001877 -0.000002226 48 1 -0.000000523 0.000002961 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000014 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 92 171 DE= 7.28D-12 DEPred=-2.55D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00297 0.00342 0.00481 0.00634 0.00734 Eigenvalues --- 0.00846 0.00945 0.01410 0.01540 0.01699 Eigenvalues --- 0.01781 0.01877 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02326 0.02433 0.02505 Eigenvalues --- 0.02529 0.02723 0.03265 0.03735 0.03977 Eigenvalues --- 0.05049 0.05337 0.05401 0.05575 0.05619 Eigenvalues --- 0.05701 0.06095 0.06458 0.06580 0.07315 Eigenvalues --- 0.07892 0.08182 0.08714 0.09350 0.12306 Eigenvalues --- 0.14677 0.15440 0.15811 0.15948 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16026 Eigenvalues --- 0.16053 0.16135 0.16229 0.16667 0.17187 Eigenvalues --- 0.18070 0.19926 0.21889 0.21995 0.22308 Eigenvalues --- 0.22841 0.23104 0.23401 0.24100 0.24288 Eigenvalues --- 0.24594 0.24874 0.24970 0.25063 0.25476 Eigenvalues --- 0.25606 0.25895 0.26233 0.26989 0.28110 Eigenvalues --- 0.29044 0.29236 0.29969 0.31396 0.32376 Eigenvalues --- 0.32671 0.33173 0.34211 0.34515 0.34540 Eigenvalues --- 0.34651 0.34690 0.34816 0.35182 0.35266 Eigenvalues --- 0.35490 0.35499 0.35546 0.35636 0.35702 Eigenvalues --- 0.35812 0.36003 0.36056 0.36114 0.36310 Eigenvalues --- 0.36750 0.41017 0.41920 0.42353 0.42723 Eigenvalues --- 0.43140 0.43579 0.44918 0.45993 0.46523 Eigenvalues --- 0.46892 0.47364 0.47658 0.47814 0.48121 Eigenvalues --- 0.48790 0.49052 0.50446 0.50746 0.52357 Eigenvalues --- 0.53503 0.54033 0.55838 0.56910 0.62423 Eigenvalues --- 0.65102 0.66945 1.29976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.04711678D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96736511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 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-0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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=-1.927001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700278 2.596328 2 9 0 -3.549661 -1.001993 1.765918 3 9 0 -6.991691 -0.957351 -1.399728 4 8 0 -0.814811 0.237181 -1.265038 5 7 0 -2.120109 2.019276 0.700923 6 7 0 1.556023 -1.052321 0.249754 7 7 0 -1.849527 2.725934 -0.421279 8 7 0 -3.659723 3.572199 0.623192 9 7 0 8.633985 0.988769 -1.670961 10 6 0 -1.514323 -0.222079 -0.134162 11 6 0 -0.878579 -1.580389 0.289268 12 6 0 -1.368059 0.817731 1.004616 13 6 0 -2.998791 -0.433055 -0.467716 14 6 0 -0.819057 -2.561676 -0.885890 15 6 0 0.489751 -1.407743 0.898004 16 6 0 -3.943013 -0.807268 0.486958 17 6 0 -3.470917 -0.246531 -1.766913 18 6 0 2.659372 -0.983858 1.074636 19 6 0 -5.286036 -0.989778 0.207521 20 6 0 -4.810011 -0.418965 -2.100419 21 6 0 -3.204859 2.529819 1.300449 22 6 0 2.418029 -1.299657 2.383134 23 6 0 -5.695233 -0.787691 -1.101142 24 6 0 3.954495 -0.573914 0.498162 25 6 0 -2.799912 3.644693 -0.422049 26 6 0 5.152635 -0.726712 1.207158 27 6 0 3.991150 -0.017104 -0.786153 28 6 0 6.358193 -0.324419 0.655387 29 6 0 5.191282 0.386692 -1.349546 30 6 0 6.380413 0.235371 -0.627553 31 6 0 7.626701 0.651739 -1.204679 32 1 0 -1.529843 -1.997154 1.062297 33 1 0 -0.314035 1.082036 1.108790 34 1 0 -1.736532 0.429516 1.952990 35 1 0 -0.160765 -2.178926 -1.666564 36 1 0 -1.815333 -2.714738 -1.307429 37 1 0 -0.436299 -3.526750 -0.545861 38 1 0 -1.013352 1.183847 -1.365591 39 1 0 -2.758265 0.035205 -2.532148 40 1 0 -5.982870 -1.277167 0.984381 41 1 0 -5.163851 -0.271731 -3.113464 42 1 0 -3.614381 2.120755 2.212620 43 1 0 3.102979 -1.306426 3.217974 44 1 0 -2.867337 4.390605 -1.200747 45 1 0 5.153025 -1.174130 2.194787 46 1 0 3.064970 0.097326 -1.336578 47 1 0 7.281095 -0.447532 1.210420 48 1 0 5.211031 0.819457 -2.343287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599501 4.266339 6.292765 0.000000 5 N 5.073821 3.507976 6.083202 2.957138 0.000000 6 N 2.560102 5.326283 8.705930 3.094877 4.811674 7 N 5.960366 4.644537 6.400453 2.824263 1.353484 8 N 7.159500 4.716054 5.975872 4.772974 2.188156 9 N 9.347888 12.814698 15.748736 9.487328 11.060665 10 C 3.850945 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106399 6.372677 2.392383 3.829940 12 C 3.663069 2.941150 6.368440 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920814 4.113500 6.398382 2.824424 5.019544 15 C 1.744963 4.151476 7.839285 3.014367 4.312153 16 C 5.234454 1.352176 3.588390 3.734436 3.370180 17 C 6.251620 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247422 9.963242 4.362907 5.657023 19 C 6.542921 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585641 21 C 5.943234 3.579001 5.813037 4.189301 1.340436 22 C 1.715500 6.006902 10.147415 5.110996 5.868546 23 C 7.498078 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622520 11.116114 5.149081 6.608068 25 C 7.097763 5.190473 6.301244 4.032666 2.089301 26 C 4.705410 8.724560 12.423112 6.530793 7.790349 27 C 4.969009 8.021651 11.040078 4.836450 6.611030 28 C 6.079410 9.992895 13.521963 7.446839 8.796395 29 C 6.287238 9.382891 12.256990 6.008548 7.766994 30 C 6.759308 10.289127 13.447379 7.223409 8.786696 31 C 8.190312 11.682052 14.707977 8.451901 10.025058 32 H 2.775151 2.359045 6.080669 3.304544 4.075624 33 H 3.333981 3.904391 7.419087 2.568972 2.075253 34 H 3.346757 2.317682 6.385986 3.352949 2.059646 35 H 4.388153 4.965050 6.944422 2.535069 5.202780 36 H 4.787439 3.922607 5.467321 3.117157 5.151432 37 H 3.827429 4.627282 7.092535 3.850670 5.928582 38 H 5.212743 4.584442 6.350309 0.972474 2.488641 39 H 6.458870 4.491710 4.493266 2.328814 3.846625 40 H 6.949304 2.570413 2.608443 5.836263 5.086040 41 H 8.353302 5.191075 2.597685 4.752875 5.390976 42 H 5.823626 3.155200 5.824947 4.845570 2.127998 43 H 2.452358 6.816067 11.106187 6.150545 6.684047 44 H 8.043672 6.192478 6.756517 4.633350 3.130160 45 H 4.439003 8.714947 12.667346 7.041112 8.082571 46 H 4.898493 7.388323 10.112010 3.882960 5.893245 47 H 6.779918 10.859156 14.518443 8.493552 9.732798 48 H 7.108314 9.846470 12.367448 6.149182 8.028225 6 7 8 9 10 6 N 0.000000 7 N 5.130621 0.000000 8 N 6.980662 2.254749 0.000000 9 N 7.612669 10.699695 12.769984 0.000000 10 C 3.203704 2.980869 4.424123 10.335186 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552065 2.430273 3.603373 10.355136 1.549004 13 C 4.652374 3.361871 4.203447 11.780953 1.536038 14 C 3.034608 5.407084 6.926119 10.128277 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509602 4.206078 4.390734 12.886552 2.574251 17 C 5.475981 3.643513 4.508986 12.168147 2.548477 18 C 1.379310 6.027478 7.803359 6.864806 4.411489 19 C 6.842475 5.100147 4.860999 14.184862 3.864185 20 C 6.815485 4.634044 4.966951 13.524317 3.842719 21 C 6.049933 2.199939 1.323682 12.302940 3.533972 22 C 2.314203 6.502473 7.985702 7.765996 4.791800 23 C 7.380763 5.253307 5.111289 14.450155 4.328392 24 C 2.458302 6.739514 8.670767 5.389313 5.516484 25 C 6.441073 1.321873 1.355381 11.804563 4.085038 26 C 3.736076 7.975140 9.822388 4.831795 6.819247 27 C 2.841587 6.463041 8.567683 4.832244 5.547733 28 C 4.873932 8.822162 10.749107 3.509358 7.912671 29 C 4.224172 7.477081 9.611423 3.509702 6.841996 30 C 5.069769 8.601010 10.653784 2.595168 7.923355 31 C 6.470883 9.732159 11.800575 1.160012 9.244885 32 H 3.327988 4.960923 5.978871 10.940285 2.140712 33 H 2.964885 2.720524 4.198850 9.370314 2.164795 34 H 3.992214 3.305066 3.917076 10.999700 2.197762 35 H 2.808715 5.334821 7.110635 9.347830 2.830129 36 H 4.068722 5.512472 6.830421 11.092176 2.771374 37 H 3.274928 6.411614 7.883668 10.194401 3.500355 38 H 3.769811 1.992222 4.082005 9.654140 1.934946 39 H 5.247359 3.538587 4.824844 11.464479 2.713655 40 H 7.577938 5.923277 5.389231 15.027899 4.725702 41 H 7.554950 5.217145 5.567836 13.930181 4.711450 42 H 6.376075 3.227751 2.152911 12.899072 3.925111 43 H 3.356780 7.350607 8.733156 7.730565 5.807935 44 H 7.162089 2.101104 2.150446 12.003083 4.923932 45 H 4.091016 8.431492 10.132230 5.633758 7.126285 46 H 2.472864 5.647976 7.819011 5.649815 4.745287 47 H 5.836531 9.803142 11.670671 3.492225 8.900456 48 H 4.856593 7.561763 9.750275 3.492463 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836894 4.492095 17 C 3.567530 3.638137 1.394850 3.628837 4.912951 18 C 3.672840 4.412576 5.890420 4.293325 2.217687 19 C 4.447604 4.387823 2.448954 4.860073 5.831910 20 C 4.745067 4.797675 2.438531 4.689776 6.168930 21 C 4.829895 2.528359 3.456515 6.032864 5.414472 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193308 6.529554 24 C 4.941178 5.524740 7.021464 5.352906 3.586029 25 C 5.612395 3.475239 4.082850 6.531305 6.171834 26 C 6.160100 6.704162 8.326896 6.588555 4.722486 27 C 5.226342 5.711822 7.009543 5.442691 4.126749 28 C 7.354072 7.818019 9.424771 7.674228 5.972526 29 C 6.587741 6.982323 8.278098 6.710591 5.511432 30 C 7.538601 7.939895 9.404350 7.728039 6.302940 31 C 8.919309 9.263598 10.706119 9.042041 7.720026 32 H 1.093349 2.820121 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624787 34 H 2.746593 1.088989 2.863066 4.224716 3.073248 35 H 2.167668 4.191983 3.541143 1.090550 2.755886 36 H 2.171105 4.245462 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781111 3.754933 39 H 3.755496 3.879912 2.130493 3.635173 4.939398 40 H 5.160321 5.068085 3.424301 5.640287 6.474513 41 H 5.626253 5.705572 3.422498 5.392881 7.024643 42 H 4.988223 2.864107 3.753012 6.272141 5.569777 43 H 4.950271 5.422286 7.181831 5.813753 3.495925 44 H 6.467463 4.458350 4.880810 7.254571 7.021086 45 H 6.338478 6.921601 8.607568 6.861605 4.845859 46 H 4.583632 5.064772 6.148611 4.728539 3.726975 47 H 8.289280 8.743632 10.415969 8.629982 6.866001 48 H 7.054996 7.381929 8.513973 7.065270 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796947 0.000000 19 C 1.383873 2.783068 7.992586 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145795 6.840038 4.232417 4.778884 22 C 6.655883 7.280909 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900963 7.770102 1.475710 9.254449 9.142932 25 C 4.685396 4.171395 7.312135 5.296744 4.834329 26 C 9.124472 9.134622 2.509990 10.489725 10.501861 27 C 8.074410 7.529739 2.484105 9.380813 8.907817 28 C 10.313891 10.123487 3.780463 11.671818 11.503572 29 C 9.393276 8.695335 3.763727 10.681447 10.061747 30 C 10.435629 9.928699 4.269673 11.760287 11.305886 31 C 11.783404 11.148099 5.704806 13.093039 12.514814 32 H 2.751405 3.851867 4.310040 3.981763 4.822132 33 H 4.138312 4.472210 3.620806 5.461272 5.724144 34 H 2.923601 4.159665 4.700330 4.202384 5.157162 35 H 4.563387 3.834231 4.110419 5.585219 4.990108 36 H 3.374209 3.007346 5.356601 4.161290 3.855840 37 H 4.556242 4.632463 4.321515 5.524831 5.586084 38 H 3.997423 2.871701 4.913507 5.045310 4.186119 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647688 1.082442 3.410000 41 H 3.839308 2.163299 8.902254 3.399921 1.083116 42 H 3.414561 4.632635 7.091798 4.060821 5.146067 43 H 7.573217 8.317968 2.212405 8.918445 9.575401 44 H 5.569858 4.710402 8.037832 6.064804 5.264537 45 H 9.262244 9.535611 2.740301 10.628133 10.875714 46 H 7.297629 6.559058 2.673466 8.561853 7.928766 47 H 11.253151 11.158435 4.654719 12.618740 12.536240 48 H 9.718696 8.766114 4.630887 10.953007 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793274 8.844620 0.000000 24 C 7.844309 2.537824 9.783698 0.000000 25 C 2.091393 7.716382 5.337610 8.016573 0.000000 26 C 8.970029 3.031379 11.090907 1.400558 9.219897 27 C 7.913486 3.763513 9.722090 1.400302 7.723978 28 C 10.000737 4.411473 12.189548 2.421720 10.039203 29 C 9.061493 4.946475 10.952493 2.422072 8.679516 30 C 10.042864 5.207786 12.128156 2.794146 9.795104 31 C 11.274997 6.618959 13.399874 4.229301 10.875870 32 H 4.832792 4.220995 4.847035 5.694017 5.970494 33 H 3.238776 3.841951 6.110399 4.619025 3.884618 34 H 2.644441 4.520557 5.145934 5.959126 4.136297 35 H 6.343655 4.880917 5.734595 4.919093 6.513713 36 H 6.019734 5.791724 4.337014 6.413596 6.495819 37 H 6.910558 4.656838 5.955432 5.393357 7.551926 38 H 3.704337 5.656421 5.086935 5.589527 3.183996 39 H 4.594708 7.261947 3.369083 7.390194 4.181227 40 H 4.723387 8.516578 2.161418 9.974076 6.027766 41 H 5.582917 9.420941 2.144300 9.812207 5.307570 42 H 1.080323 6.936733 4.875451 8.215138 3.150750 43 H 7.627746 1.079889 9.814907 2.942623 8.521002 44 H 3.135670 8.553267 5.900989 8.606402 1.080418 45 H 9.185495 2.744347 11.344479 2.162237 9.660129 46 H 7.223689 4.025711 8.807942 2.146646 6.914984 47 H 10.900824 5.074523 13.184996 3.404342 11.001725 48 H 9.328953 5.884774 11.093803 3.405026 8.709094 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149693 8.073706 7.528163 8.391180 33 H 5.758970 4.830480 6.833909 6.069221 6.967594 34 H 7.025223 6.364645 8.232664 7.674841 8.519489 35 H 6.212844 4.763087 7.164319 5.943678 7.049495 36 H 7.669940 6.423722 8.739153 7.662461 8.737027 37 H 6.492263 5.654879 7.606776 6.901493 7.786385 38 H 6.949005 5.179099 7.790949 6.255653 7.490799 39 H 8.783238 6.971789 9.664342 8.044712 9.337183 40 H 11.151327 10.208017 12.382156 11.535914 12.559333 41 H 11.193957 9.449616 12.122892 10.524909 11.819769 42 H 9.272519 8.450277 10.385378 9.655864 10.560169 43 H 2.929256 4.299329 4.257652 5.299991 5.282687 44 H 9.813507 8.163249 10.525545 8.999712 10.154576 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282064 3.310855 0.000000 34 H 9.883845 2.593218 1.778188 0.000000 35 H 8.298833 3.058448 4.284853 4.731616 0.000000 36 H 10.024757 2.492396 4.744208 4.530219 1.775857 37 H 9.105261 2.474202 4.898340 4.856635 1.774408 38 H 8.657918 4.034870 2.573320 3.479222 3.482202 39 H 10.487603 4.308079 4.508497 4.616913 3.521167 40 H 13.918803 4.511530 6.141417 4.677858 6.460463 41 H 12.965126 5.798283 6.571212 6.156884 5.546331 42 H 11.840519 4.756650 3.631757 2.540475 6.742610 43 H 6.622562 5.156267 4.672194 5.294766 5.939023 44 H 11.140197 6.907513 4.774929 5.187968 7.120482 45 H 4.583584 6.827930 6.013188 7.077863 6.644999 46 H 4.597191 5.590505 4.285691 5.829753 3.961765 47 H 2.675920 8.947396 7.748284 9.090556 8.164315 48 H 2.675821 8.060440 6.520134 8.177939 6.189059 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816085 0.000000 39 H 3.154560 4.693015 2.392688 0.000000 40 H 4.968638 6.177922 6.022878 4.948371 0.000000 41 H 4.521351 6.287884 4.732907 2.493789 4.298143 42 H 6.245744 7.042992 4.521808 5.253121 4.320206 43 H 6.830258 5.623414 6.644901 8.319740 9.356412 44 H 7.183592 8.308028 3.707794 4.555660 6.826783 45 H 7.949655 6.654812 7.500704 9.294887 11.201957 46 H 5.632576 5.100789 4.220672 5.945024 9.441371 47 H 9.706946 8.492601 8.837142 10.725139 13.291807 48 H 7.933054 7.349326 6.311229 8.010019 11.864764 41 42 43 44 45 41 H 0.000000 42 H 6.040862 0.000000 43 H 10.464138 7.607841 0.000000 44 H 5.538035 4.166697 9.360873 0.000000 45 H 11.637431 9.366109 2.295017 10.335480 0.000000 46 H 8.426566 7.829738 4.766121 7.324135 4.295011 47 H 13.175870 11.238857 4.714300 11.498347 2.454711 48 H 10.460499 10.016864 6.315923 8.906096 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556585602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135440581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3165 2913. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003543 -0.000002376 2 9 0.000000400 -0.000002305 -0.000000396 3 9 -0.000000381 0.000002054 0.000000484 4 8 -0.000000301 0.000001727 0.000000611 5 7 0.000000268 -0.000000907 0.000003260 6 7 0.000000068 -0.000000451 -0.000001601 7 7 -0.000000130 0.000000532 0.000004251 8 7 0.000000272 -0.000000680 0.000005710 9 7 -0.000000425 0.000001939 -0.000000574 10 6 -0.000000028 0.000000176 0.000000253 11 6 0.000000033 -0.000000329 -0.000001799 12 6 0.000000275 -0.000001350 0.000001501 13 6 -0.000000091 0.000000671 0.000000313 14 6 -0.000000276 0.000001171 -0.000003122 15 6 0.000000146 -0.000001265 -0.000001890 16 6 0.000000196 -0.000000570 0.000000046 17 6 -0.000000476 0.000002450 0.000000524 18 6 0.000000372 -0.000001483 -0.000001775 19 6 -0.000000105 -0.000000156 -0.000000069 20 6 -0.000000507 0.000002924 0.000000703 21 6 0.000000460 -0.000001743 0.000004312 22 6 0.000000554 -0.000003328 -0.000002314 23 6 -0.000000199 0.000001607 0.000000503 24 6 0.000000056 -0.000000856 -0.000001620 25 6 0.000000082 0.000000606 0.000005711 26 6 0.000000180 -0.000001806 -0.000002166 27 6 -0.000000186 0.000000883 -0.000000744 28 6 0.000000138 -0.000001152 -0.000001824 29 6 -0.000000368 0.000001654 -0.000000593 30 6 -0.000000171 0.000000600 -0.000001029 31 6 -0.000000072 0.000001432 -0.000000924 32 1 0.000000197 -0.000001435 -0.000002177 33 1 0.000000299 -0.000001514 0.000001643 34 1 0.000000478 -0.000002613 0.000001116 35 1 -0.000000453 0.000002211 -0.000002770 36 1 -0.000000401 0.000001767 -0.000003109 37 1 -0.000000218 0.000000706 -0.000004522 38 1 -0.000000268 0.000001836 0.000001961 39 1 -0.000000583 0.000003452 0.000000824 40 1 0.000000230 -0.000001177 -0.000000159 41 1 -0.000000734 0.000004302 0.000001000 42 1 0.000000560 -0.000002913 0.000003886 43 1 0.000000739 -0.000004445 -0.000002372 44 1 -0.000000167 0.000001672 0.000006709 45 1 0.000000513 -0.000003174 -0.000002673 46 1 -0.000000301 0.000001714 -0.000000475 47 1 0.000000302 -0.000001906 -0.000002231 48 1 -0.000000518 0.000003016 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001850 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 0.000000055 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 92 172 DE= -4.96D-11 DEPred=-1.93D-12 R= 2.57D+01 Trust test= 2.57D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00180 0.00324 0.00481 0.00637 0.00733 Eigenvalues --- 0.00844 0.00944 0.01427 0.01540 0.01702 Eigenvalues --- 0.01790 0.01877 0.01967 0.02101 0.02110 Eigenvalues --- 0.02150 0.02166 0.02194 0.02200 0.02205 Eigenvalues --- 0.02212 0.02227 0.02231 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02327 0.02436 0.02505 Eigenvalues --- 0.02530 0.02725 0.03265 0.03705 0.03976 Eigenvalues --- 0.05049 0.05340 0.05394 0.05575 0.05619 Eigenvalues --- 0.05703 0.06090 0.06458 0.06583 0.07310 Eigenvalues --- 0.07896 0.08180 0.08743 0.09352 0.12308 Eigenvalues --- 0.14677 0.15441 0.15832 0.15954 0.15975 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16026 Eigenvalues --- 0.16053 0.16136 0.16237 0.16715 0.17187 Eigenvalues --- 0.18078 0.19943 0.21805 0.21992 0.22318 Eigenvalues --- 0.22844 0.23094 0.23410 0.24101 0.24271 Eigenvalues --- 0.24609 0.24871 0.24981 0.25070 0.25475 Eigenvalues --- 0.25594 0.25901 0.26235 0.26992 0.28126 Eigenvalues --- 0.29054 0.29237 0.29967 0.31416 0.32382 Eigenvalues --- 0.32672 0.33200 0.34261 0.34516 0.34540 Eigenvalues --- 0.34653 0.34697 0.34818 0.35184 0.35296 Eigenvalues --- 0.35490 0.35499 0.35548 0.35637 0.35703 Eigenvalues --- 0.35810 0.36017 0.36066 0.36157 0.36311 Eigenvalues --- 0.36827 0.41020 0.41954 0.42347 0.42726 Eigenvalues --- 0.43136 0.43578 0.44936 0.45994 0.46523 Eigenvalues --- 0.46892 0.47398 0.47669 0.47820 0.48135 Eigenvalues --- 0.48885 0.49051 0.50457 0.50825 0.52358 Eigenvalues --- 0.53505 0.54381 0.55988 0.57304 0.62600 Eigenvalues --- 0.65248 0.67856 1.30308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.54972742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18601 0.81399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 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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 0.000009 0.000004 NO Predicted change in Energy=-1.269079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700281 2.596328 2 9 0 -3.549659 -1.001991 1.765920 3 9 0 -6.991693 -0.957352 -1.399721 4 8 0 -0.814812 0.237176 -1.265042 5 7 0 -2.120106 2.019276 0.700916 6 7 0 1.556022 -1.052322 0.249755 7 7 0 -1.849524 2.725932 -0.421288 8 7 0 -3.659715 3.572204 0.623185 9 7 0 8.633983 0.988778 -1.670956 10 6 0 -1.514323 -0.222081 -0.134164 11 6 0 -0.878580 -1.580391 0.289268 12 6 0 -1.368057 0.817731 1.004611 13 6 0 -2.998792 -0.433056 -0.467716 14 6 0 -0.819059 -2.561680 -0.885888 15 6 0 0.489750 -1.407745 0.898005 16 6 0 -3.943012 -0.807268 0.486961 17 6 0 -3.470919 -0.246534 -1.766913 18 6 0 2.659371 -0.983859 1.074637 19 6 0 -5.286036 -0.989777 0.207526 20 6 0 -4.810013 -0.418968 -2.100416 21 6 0 -3.204853 2.529824 1.300443 22 6 0 2.418028 -1.299660 2.383134 23 6 0 -5.695235 -0.787692 -1.101137 24 6 0 3.954494 -0.573914 0.498163 25 6 0 -2.799906 3.644693 -0.422057 26 6 0 5.152636 -0.726725 1.207154 27 6 0 3.991146 -0.017088 -0.786145 28 6 0 6.358193 -0.324429 0.655384 29 6 0 5.191279 0.386710 -1.349538 30 6 0 6.380411 0.235376 -0.627550 31 6 0 7.626700 0.651746 -1.204675 32 1 0 -1.529844 -1.997154 1.062299 33 1 0 -0.314033 1.082035 1.108785 34 1 0 -1.736530 0.429519 1.952987 35 1 0 -0.160767 -2.178931 -1.666564 36 1 0 -1.815335 -2.714743 -1.307426 37 1 0 -0.436300 -3.526753 -0.545858 38 1 0 -1.013351 1.183842 -1.365596 39 1 0 -2.758268 0.035200 -2.532149 40 1 0 -5.982869 -1.277164 0.984387 41 1 0 -5.163855 -0.271735 -3.113461 42 1 0 -3.614375 2.120763 2.212616 43 1 0 3.102979 -1.306429 3.217974 44 1 0 -2.867331 4.390604 -1.200757 45 1 0 5.153027 -1.174156 2.194777 46 1 0 3.064965 0.097352 -1.336566 47 1 0 7.281096 -0.447553 1.210412 48 1 0 5.211026 0.819487 -2.343273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073825 3.507978 6.083202 2.957138 0.000000 6 N 2.560102 5.326281 8.705930 3.094878 4.811671 7 N 5.960369 4.644539 6.400454 2.824262 1.353484 8 N 7.159503 4.716059 5.975877 4.772975 2.188155 9 N 9.347888 12.814694 15.748737 9.487328 11.060657 10 C 3.850946 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392383 3.829940 12 C 3.663071 2.941150 6.368439 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920813 4.113500 6.398383 2.824423 5.019544 15 C 1.744963 4.151474 7.839285 3.014368 4.312153 16 C 5.234453 1.352176 3.588391 3.734436 3.370180 17 C 6.251620 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247420 9.963242 4.362909 5.657021 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943237 3.579005 5.813040 4.189301 1.340436 22 C 1.715500 6.006900 10.147414 5.110999 5.868547 23 C 7.498077 3.587400 1.341171 4.989563 4.889582 24 C 3.981524 7.622517 11.116115 5.149082 6.608064 25 C 7.097766 5.190477 6.301248 4.032666 2.089301 26 C 4.705410 8.724558 12.423112 6.530796 7.790351 27 C 4.969008 8.021646 11.040078 4.836448 6.611016 28 C 6.079410 9.992892 13.521963 7.446841 8.796396 29 C 6.287237 9.382886 12.256991 6.008546 7.766980 30 C 6.759308 10.289123 13.447379 7.223409 8.786689 31 C 8.190312 11.682049 14.707979 8.451901 10.025050 32 H 2.775150 2.359043 6.080668 3.304544 4.075625 33 H 3.333985 3.904391 7.419087 2.568973 2.075253 34 H 3.346759 2.317682 6.385984 3.352949 2.059646 35 H 4.388153 4.965049 6.944423 2.535067 5.202779 36 H 4.787437 3.922608 5.467323 3.117157 5.151433 37 H 3.827427 4.627283 7.092537 3.850670 5.928582 38 H 5.212745 4.584442 6.350311 0.972474 2.488640 39 H 6.458872 4.491710 4.493266 2.328814 3.846624 40 H 6.949301 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390975 42 H 5.823629 3.155205 5.824950 4.845571 2.127998 43 H 2.452358 6.816064 11.106186 6.150547 6.684049 44 H 8.043675 6.192481 6.756522 4.633350 3.130160 45 H 4.439003 8.714947 12.667345 7.041115 8.082579 46 H 4.898492 7.388316 10.112011 3.882955 5.893224 47 H 6.779919 10.859155 14.518443 8.493554 9.732802 48 H 7.108313 9.846464 12.367449 6.149179 8.028205 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980659 2.254748 0.000000 9 N 7.612670 10.699687 12.769972 0.000000 10 C 3.203703 2.980868 4.424125 10.335184 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552062 2.430273 3.603374 10.355130 1.549004 13 C 4.652374 3.361871 4.203451 11.780952 1.536038 14 C 3.034610 5.407083 6.926121 10.128281 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509601 4.206079 4.390739 12.886551 2.574251 17 C 5.475982 3.643512 4.508988 12.168149 2.548477 18 C 1.379310 6.027477 7.803356 6.864806 4.411488 19 C 6.842474 5.100148 4.861005 14.184861 3.864185 20 C 6.815486 4.634043 4.966955 13.524319 3.842718 21 C 6.049930 2.199939 1.323682 12.302930 3.533974 22 C 2.314203 6.502474 7.985702 7.765995 4.791800 23 C 7.380763 5.253307 5.111294 14.450156 4.328392 24 C 2.458302 6.739510 8.670762 5.389313 5.516484 25 C 6.441070 1.321873 1.355381 11.804552 4.085039 26 C 3.736075 7.975143 9.822390 4.831795 6.819248 27 C 2.841588 6.463027 8.567667 4.832244 5.547729 28 C 4.873931 8.822162 10.749105 3.509358 7.912672 29 C 4.224173 7.477066 9.611405 3.509702 6.841992 30 C 5.069769 8.601003 10.653774 2.595168 7.923353 31 C 6.470883 9.732151 11.800564 1.160012 9.244883 32 H 3.327988 4.960924 5.978873 10.940285 2.140712 33 H 2.964881 2.720524 4.198849 9.370306 2.164795 34 H 3.992212 3.305066 3.917076 10.999694 2.197761 35 H 2.808717 5.334819 7.110636 9.347835 2.830128 36 H 4.068723 5.512472 6.830425 11.092180 2.771375 37 H 3.274929 6.411614 7.883671 10.194405 3.500355 38 H 3.769810 1.992221 4.082005 9.654136 1.934946 39 H 5.247360 3.538585 4.824845 11.464482 2.713655 40 H 7.577936 5.923279 5.389238 15.027897 4.725701 41 H 7.554951 5.217144 5.567839 13.930185 4.711450 42 H 6.376073 3.227751 2.152911 12.899062 3.925113 43 H 3.356780 7.350608 8.733156 7.730563 5.807936 44 H 7.162086 2.101104 2.150446 12.003071 4.923933 45 H 4.091014 8.431500 10.132238 5.633758 7.126287 46 H 2.472867 5.647953 7.818986 5.649815 4.745281 47 H 5.836530 9.803147 11.670674 3.492225 8.900457 48 H 4.856595 7.561741 9.750250 3.492463 7.155093 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075246 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836894 4.492094 17 C 3.567530 3.638136 1.394850 3.628838 4.912951 18 C 3.672840 4.412574 5.890419 4.293326 2.217687 19 C 4.447603 4.387823 2.448954 4.860073 5.831909 20 C 4.745067 4.797675 2.438531 4.689777 6.168930 21 C 4.829896 2.528359 3.456517 6.032866 5.414472 22 C 3.915445 4.551715 6.182255 4.770527 2.436298 23 C 5.075605 5.073069 2.792453 5.193309 6.529554 24 C 4.941178 5.524737 7.021463 5.352908 3.586028 25 C 5.612395 3.475239 4.082852 6.531306 6.171834 26 C 6.160099 6.704163 8.326896 6.588552 4.722485 27 C 5.226343 5.711812 7.009541 5.442699 4.126750 28 C 7.354071 7.818019 9.424771 7.674226 5.972525 29 C 6.587743 6.982312 8.278096 6.710598 5.511432 30 C 7.538602 7.939890 9.404350 7.728042 6.302940 31 C 8.919309 9.263592 10.706118 9.042044 7.720027 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624786 34 H 2.746594 1.088989 2.863065 4.224716 3.073248 35 H 2.167668 4.191982 3.541143 1.090550 2.755886 36 H 2.171105 4.245463 2.704030 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424404 2.713397 3.781111 3.754933 39 H 3.755497 3.879912 2.130493 3.635174 4.939399 40 H 5.160320 5.068085 3.424301 5.640287 6.474512 41 H 5.626253 5.705571 3.422498 5.392883 7.024644 42 H 4.988225 2.864108 3.753014 6.272144 5.569777 43 H 4.950271 5.422287 7.181831 5.813752 3.495925 44 H 6.467464 4.458351 4.880813 7.254571 7.021086 45 H 6.338476 6.921607 8.607569 6.861598 4.845857 46 H 4.583635 5.064755 6.148608 4.728552 3.726977 47 H 8.289279 8.743635 10.415969 8.629978 6.866000 48 H 7.054998 7.381915 8.513970 7.065281 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796948 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513234 4.145797 6.840036 4.232421 4.778886 22 C 6.655881 7.280910 1.367531 8.011361 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900961 7.770103 1.475710 9.254448 9.142933 25 C 4.685399 4.171396 7.312133 5.296748 4.834331 26 C 9.124471 9.134624 2.509989 10.489724 10.501862 27 C 8.074407 7.529739 2.484105 9.380811 8.907818 28 C 10.313890 10.123489 3.780463 11.671818 11.503573 29 C 9.393273 8.695336 3.763726 10.681446 10.061748 30 C 10.435627 9.928700 4.269673 11.760286 11.305888 31 C 11.783403 11.148101 5.704806 13.093038 12.514815 32 H 2.751404 3.851867 4.310040 3.981761 4.822131 33 H 4.138312 4.472210 3.620804 5.461272 5.724144 34 H 2.923600 4.159664 4.700328 4.202383 5.157160 35 H 4.563387 3.834231 4.110420 5.585219 4.990109 36 H 3.374210 3.007347 5.356602 4.161292 3.855842 37 H 4.556243 4.632464 4.321515 5.524832 5.586086 38 H 3.997424 2.871702 4.913507 5.045311 4.186120 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647686 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414565 4.632637 7.091796 4.060825 5.146069 43 H 7.573215 8.317969 2.212404 8.918444 9.575401 44 H 5.569861 4.710404 8.037829 6.064808 5.264540 45 H 9.262244 9.535613 2.740300 10.628132 10.875714 46 H 7.297625 6.559058 2.673466 8.561851 7.928767 47 H 11.253150 11.158436 4.654718 12.618740 12.536241 48 H 9.718692 8.766115 4.630886 10.953005 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844304 2.537824 9.783697 0.000000 25 C 2.091393 7.716382 5.337614 8.016568 0.000000 26 C 8.970030 3.031380 11.090907 1.400558 9.219899 27 C 7.913471 3.763512 9.722090 1.400302 7.723962 28 C 10.000736 4.411473 12.189549 2.421720 10.039202 29 C 9.061477 4.946473 10.952493 2.422072 8.679499 30 C 10.042856 5.207785 12.128156 2.794146 9.795095 31 C 11.274987 6.618959 13.399874 4.229301 10.875859 32 H 4.832795 4.220995 4.847034 5.694017 5.970495 33 H 3.238776 3.841952 6.110399 4.619021 3.884618 34 H 2.644441 4.520558 5.145932 5.959123 4.136297 35 H 6.343656 4.880917 5.734595 4.919095 6.513712 36 H 6.019737 5.791724 4.337015 6.413598 6.495821 37 H 6.910561 4.656837 5.955433 5.393358 7.551927 38 H 3.704337 5.656423 5.086936 5.589525 3.183996 39 H 4.594709 7.261949 3.369083 7.390195 4.181227 40 H 4.723391 8.516576 2.161418 9.974074 6.027771 41 H 5.582918 9.420941 2.144300 9.812209 5.307572 42 H 1.080323 6.936733 4.875454 8.215133 3.150750 43 H 7.627746 1.079889 9.814906 2.942622 8.521003 44 H 3.135670 8.553268 5.900993 8.606397 1.080418 45 H 9.185503 2.744348 11.344478 2.162237 9.660138 46 H 7.223667 4.025709 8.807942 2.146646 6.914959 47 H 10.900827 5.074524 13.184996 3.404342 11.001729 48 H 9.328931 5.884772 11.093803 3.405026 8.709069 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391180 33 H 5.758972 4.830466 6.833909 6.069208 6.967587 34 H 7.025224 6.364635 8.232664 7.674832 8.519484 35 H 6.212842 4.763096 7.164318 5.943687 7.049499 36 H 7.669938 6.423730 8.739152 7.662468 8.737030 37 H 6.492258 5.654889 7.606773 6.901502 7.786388 38 H 6.949007 5.179092 7.790950 6.255646 7.490796 39 H 8.783240 6.971790 9.664345 8.044714 9.337185 40 H 11.151326 10.208014 12.382154 11.535911 12.559331 41 H 11.193959 9.449619 12.122894 10.524912 11.819772 42 H 9.272520 8.450263 10.385377 9.655849 10.560160 43 H 2.929257 4.299326 4.257653 5.299988 5.282686 44 H 9.813509 8.163232 10.525544 8.999694 10.154566 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282058 3.310856 0.000000 34 H 9.883840 2.593219 1.778188 0.000000 35 H 8.298838 3.058448 4.284852 4.731615 0.000000 36 H 10.024761 2.492395 4.744208 4.530219 1.775857 37 H 9.105265 2.474203 4.898339 4.856636 1.774408 38 H 8.657915 4.034870 2.573319 3.479222 3.482201 39 H 10.487605 4.308079 4.508497 4.616912 3.521168 40 H 13.918801 4.511528 6.141416 4.677856 6.460463 41 H 12.965129 5.798282 6.571212 6.156883 5.546332 42 H 11.840509 4.756653 3.631757 2.540476 6.742612 43 H 6.622561 5.156267 4.672195 5.294767 5.939024 44 H 11.140186 6.907514 4.774928 5.187968 7.120481 45 H 4.583584 6.827927 6.013195 7.077869 6.644993 46 H 4.597191 5.590508 4.285670 5.829738 3.961781 47 H 2.675920 8.947394 7.748287 9.090559 8.164312 48 H 2.675821 8.060441 6.520116 8.177926 6.189072 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816084 0.000000 39 H 3.154561 4.693016 2.392688 0.000000 40 H 4.968639 6.177922 6.022879 4.948371 0.000000 41 H 4.521353 6.287886 4.732908 2.493789 4.298143 42 H 6.245747 7.042995 4.521808 5.253121 4.320210 43 H 6.830257 5.623412 6.644903 8.319741 9.356409 44 H 7.183594 8.308029 3.707794 4.555660 6.826788 45 H 7.949648 6.654800 7.500708 9.294889 11.201956 46 H 5.632589 5.100805 4.220660 5.945025 9.441367 47 H 9.706942 8.492595 8.837145 10.725141 13.291806 48 H 7.933065 7.349340 6.311219 8.010021 11.864761 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464139 7.607841 0.000000 44 H 5.538038 4.166697 9.360874 0.000000 45 H 11.637431 9.366117 2.295021 10.335489 0.000000 46 H 8.426569 7.829717 4.766118 7.324110 4.295011 47 H 13.175872 11.238860 4.714301 11.498351 2.454711 48 H 10.460503 10.016844 6.315920 8.906069 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556765385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135620437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003549 -0.000002345 2 9 0.000000394 -0.000002306 -0.000000397 3 9 -0.000000351 0.000002048 0.000000497 4 8 -0.000000248 0.000001694 0.000000629 5 7 0.000000303 -0.000000929 0.000003386 6 7 0.000000053 -0.000000412 -0.000001650 7 7 0.000000003 0.000000617 0.000004232 8 7 0.000000248 -0.000000781 0.000005731 9 7 -0.000000316 0.000001966 -0.000000633 10 6 -0.000000056 0.000000185 0.000000186 11 6 0.000000017 -0.000000371 -0.000001790 12 6 0.000000268 -0.000001346 0.000001543 13 6 -0.000000115 0.000000679 0.000000256 14 6 -0.000000272 0.000001173 -0.000003134 15 6 0.000000190 -0.000001252 -0.000001894 16 6 0.000000087 -0.000000584 -0.000000010 17 6 -0.000000419 0.000002435 0.000000613 18 6 0.000000224 -0.000001534 -0.000001846 19 6 0.000000050 -0.000000161 0.000000061 20 6 -0.000000520 0.000002929 0.000000703 21 6 0.000000369 -0.000001682 0.000004246 22 6 0.000000540 -0.000003324 -0.000002218 23 6 -0.000000277 0.000001618 0.000000405 24 6 0.000000080 -0.000000823 -0.000001599 25 6 -0.000000024 0.000000641 0.000005728 26 6 0.000000291 -0.000001755 -0.000002069 27 6 -0.000000166 0.000000865 -0.000000885 28 6 0.000000161 -0.000001046 -0.000001866 29 6 -0.000000241 0.000001580 -0.000000585 30 6 -0.000000091 0.000000633 -0.000001109 31 6 -0.000000398 0.000001320 -0.000000757 32 1 0.000000208 -0.000001416 -0.000002199 33 1 0.000000306 -0.000001519 0.000001643 34 1 0.000000493 -0.000002610 0.000001116 35 1 -0.000000449 0.000002211 -0.000002770 36 1 -0.000000386 0.000001779 -0.000003100 37 1 -0.000000229 0.000000713 -0.000004512 38 1 -0.000000294 0.000001825 0.000001957 39 1 -0.000000588 0.000003455 0.000000825 40 1 0.000000204 -0.000001184 -0.000000173 41 1 -0.000000743 0.000004302 0.000000987 42 1 0.000000597 -0.000002908 0.000003839 43 1 0.000000736 -0.000004454 -0.000002367 44 1 -0.000000143 0.000001655 0.000006709 45 1 0.000000493 -0.000003097 -0.000002659 46 1 -0.000000302 0.000001641 -0.000000490 47 1 0.000000265 -0.000001844 -0.000002204 48 1 -0.000000527 0.000002922 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001845 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 0.000000052 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 92 173 DE= 3.14D-11 DEPred=-1.27D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00315 0.00431 0.00484 0.00635 0.00734 Eigenvalues --- 0.00854 0.00946 0.01405 0.01540 0.01701 Eigenvalues --- 0.01785 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02213 0.02229 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02327 0.02441 0.02505 Eigenvalues --- 0.02529 0.02723 0.03265 0.03750 0.03978 Eigenvalues --- 0.05049 0.05338 0.05407 0.05579 0.05621 Eigenvalues --- 0.05701 0.06097 0.06459 0.06580 0.07324 Eigenvalues --- 0.07894 0.08183 0.08707 0.09350 0.12306 Eigenvalues --- 0.14675 0.15440 0.15801 0.15945 0.15974 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16026 Eigenvalues --- 0.16053 0.16135 0.16221 0.16656 0.17187 Eigenvalues --- 0.18070 0.19927 0.21937 0.22001 0.22306 Eigenvalues --- 0.22842 0.23107 0.23398 0.24100 0.24294 Eigenvalues --- 0.24591 0.24869 0.24965 0.25055 0.25475 Eigenvalues --- 0.25607 0.25888 0.26234 0.26990 0.28099 Eigenvalues --- 0.29045 0.29235 0.29971 0.31388 0.32375 Eigenvalues --- 0.32672 0.33168 0.34198 0.34515 0.34540 Eigenvalues --- 0.34648 0.34688 0.34813 0.35184 0.35257 Eigenvalues --- 0.35490 0.35499 0.35543 0.35636 0.35701 Eigenvalues --- 0.35811 0.35998 0.36043 0.36099 0.36310 Eigenvalues --- 0.36712 0.41017 0.41901 0.42356 0.42724 Eigenvalues --- 0.43135 0.43578 0.44897 0.45993 0.46521 Eigenvalues --- 0.46891 0.47350 0.47657 0.47815 0.48126 Eigenvalues --- 0.48753 0.49048 0.50431 0.50630 0.52356 Eigenvalues --- 0.53501 0.53936 0.55765 0.56832 0.62378 Eigenvalues --- 0.65072 0.66736 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.11687065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15098388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 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-3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.167872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700268 2.596329 2 9 0 -3.549667 -1.002001 1.765911 3 9 0 -6.991684 -0.957350 -1.399748 4 8 0 -0.814807 0.237197 -1.265026 5 7 0 -2.120118 2.019275 0.700943 6 7 0 1.556026 -1.052318 0.249753 7 7 0 -1.849537 2.725944 -0.421252 8 7 0 -3.659747 3.572184 0.623212 9 7 0 8.633991 0.988740 -1.670978 10 6 0 -1.514323 -0.222071 -0.134156 11 6 0 -0.878577 -1.580383 0.289267 12 6 0 -1.368065 0.817732 1.004630 13 6 0 -2.998789 -0.433049 -0.467718 14 6 0 -0.819053 -2.561664 -0.885895 15 6 0 0.489753 -1.407738 0.898004 16 6 0 -3.943014 -0.807271 0.486951 17 6 0 -3.470910 -0.246520 -1.766915 18 6 0 2.659375 -0.983853 1.074635 19 6 0 -5.286035 -0.989782 0.207507 20 6 0 -4.810002 -0.418954 -2.100428 21 6 0 -3.204878 2.529804 1.300465 22 6 0 2.418030 -1.299648 2.383134 23 6 0 -5.695228 -0.787688 -1.101157 24 6 0 3.954499 -0.573915 0.498159 25 6 0 -2.799930 3.644693 -0.422022 26 6 0 5.152634 -0.726671 1.207173 27 6 0 3.991160 -0.017154 -0.786177 28 6 0 6.358192 -0.324385 0.655398 29 6 0 5.191293 0.386634 -1.349574 30 6 0 6.380418 0.235355 -0.627563 31 6 0 7.626707 0.651715 -1.204693 32 1 0 -1.529840 -1.997153 1.062294 33 1 0 -0.314042 1.082039 1.108808 34 1 0 -1.736538 0.429508 1.953001 35 1 0 -0.160758 -2.178910 -1.666567 36 1 0 -1.815328 -2.714724 -1.307438 37 1 0 -0.436295 -3.526740 -0.545871 38 1 0 -1.013353 1.183863 -1.365575 39 1 0 -2.758256 0.035222 -2.532146 40 1 0 -5.982873 -1.277176 0.984362 41 1 0 -5.163838 -0.271716 -3.113474 42 1 0 -3.614402 2.120730 2.212631 43 1 0 3.102980 -1.306419 3.217975 44 1 0 -2.867357 4.390610 -1.200716 45 1 0 5.153020 -1.174049 2.194820 46 1 0 3.064984 0.097245 -1.336615 47 1 0 7.281090 -0.447466 1.210446 48 1 0 5.211047 0.819361 -2.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599493 4.266339 6.292765 0.000000 5 N 5.073812 3.507973 6.083202 2.957139 0.000000 6 N 2.560102 5.326290 8.705930 3.094876 4.811683 7 N 5.960357 4.644534 6.400452 2.824266 1.353484 8 N 7.159493 4.716042 5.975856 4.772972 2.188156 9 N 9.347889 12.814710 15.748732 9.487329 11.060691 10 C 3.850941 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106401 6.372678 2.392382 3.829940 12 C 3.663060 2.941150 6.368441 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920818 4.113499 6.398378 2.824426 5.019545 15 C 1.744963 4.151481 7.839286 3.014364 4.312154 16 C 5.234458 1.352176 3.588390 3.734436 3.370179 17 C 6.251618 3.613560 3.610532 2.746044 3.612311 18 C 2.534284 6.247431 9.963243 4.362903 5.657029 19 C 6.542926 2.333184 2.343834 4.864742 4.395558 20 C 7.400461 4.108158 2.353839 4.134007 4.585642 21 C 5.943227 3.578990 5.813028 4.189299 1.340437 22 C 1.715500 6.006910 10.147418 5.110989 5.868544 23 C 7.498082 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622530 11.116114 5.149079 6.608081 25 C 7.097754 5.190465 6.301234 4.032666 2.089301 26 C 4.705409 8.724565 12.423112 6.530786 7.790341 27 C 4.969011 8.021667 11.040077 4.836457 6.611073 28 C 6.079410 9.992901 13.521962 7.446833 8.796395 29 C 6.287240 9.382907 12.256987 6.008554 7.767038 30 C 6.759310 10.289138 13.447376 7.223409 8.786719 31 C 8.190313 11.682064 14.707974 8.451901 10.025083 32 H 2.775153 2.359047 6.080673 3.304544 4.075622 33 H 3.333970 3.904392 7.419087 2.568971 2.075253 34 H 3.346749 2.317684 6.385989 3.352949 2.059646 35 H 4.388154 4.965050 6.944418 2.535072 5.202784 36 H 4.787443 3.922604 5.467316 3.117158 5.151431 37 H 3.827437 4.627280 7.092530 3.850672 5.928582 38 H 5.212736 4.584441 6.350307 0.972474 2.488643 39 H 6.458867 4.491710 4.493266 2.328815 3.846629 40 H 6.949311 2.570414 2.608443 5.836264 5.086038 41 H 8.353302 5.191075 2.597685 4.752875 5.390978 42 H 5.823619 3.155187 5.824937 4.845567 2.127998 43 H 2.452357 6.816075 11.106190 6.150537 6.684044 44 H 8.043663 6.192470 6.756505 4.633350 3.130160 45 H 4.439002 8.714949 12.667348 7.041102 8.082545 46 H 4.898496 7.388344 10.112009 3.882975 5.893313 47 H 6.779918 10.859160 14.518442 8.493543 9.732786 48 H 7.108317 9.846489 12.367445 6.149193 8.028287 6 7 8 9 10 6 N 0.000000 7 N 5.130630 0.000000 8 N 6.980672 2.254749 0.000000 9 N 7.612668 10.699722 12.770024 0.000000 10 C 3.203707 2.980870 4.424119 10.335191 0.000000 11 C 2.491527 4.471247 5.864758 10.046487 1.558355 12 C 3.552074 2.430273 3.603373 10.355156 1.549004 13 C 4.652376 3.361871 4.203438 11.780955 1.536038 14 C 3.034604 5.407086 6.926113 10.128266 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547053 16 C 5.509606 4.206077 4.390721 12.886558 2.574252 17 C 5.475979 3.643515 4.508977 12.168143 2.548477 18 C 1.379310 6.027483 7.803369 6.864806 4.411490 19 C 6.842478 5.100145 4.860983 14.184865 3.864185 20 C 6.815483 4.634045 4.966939 13.524311 3.842719 21 C 6.049942 2.199939 1.323682 12.302975 3.533968 22 C 2.314203 6.502468 7.985703 7.765998 4.791797 23 C 7.380764 5.253306 5.111274 14.450153 4.328392 24 C 2.458302 6.739526 8.670786 5.389313 5.516487 25 C 6.441082 1.321873 1.355382 11.804598 4.085036 26 C 3.736079 7.975131 9.822385 4.831795 6.819245 27 C 2.841583 6.463086 8.567736 4.832244 5.547744 28 C 4.873934 8.822159 10.749112 3.509357 7.912671 29 C 4.224169 7.477127 9.611479 3.509701 6.842007 30 C 5.069768 8.601032 10.653816 2.595168 7.923360 31 C 6.470882 9.732184 11.800612 1.160012 9.244890 32 H 3.327988 4.960923 5.978864 10.940283 2.140712 33 H 2.964896 2.720524 4.198853 9.370337 2.164795 34 H 3.992222 3.305066 3.917076 10.999720 2.197762 35 H 2.808708 5.334827 7.110633 9.347815 2.830131 36 H 4.068718 5.512473 6.830410 11.092163 2.771373 37 H 3.274924 6.411617 7.883662 10.194387 3.500355 38 H 3.769814 1.992226 4.082004 9.654150 1.934946 39 H 5.247355 3.538591 4.824839 11.464471 2.713655 40 H 7.577942 5.923275 5.389215 15.027905 4.725702 41 H 7.554946 5.217146 5.567825 13.930170 4.711450 42 H 6.376084 3.227750 2.152911 12.899107 3.925106 43 H 3.356780 7.350601 8.733158 7.730569 5.807932 44 H 7.162097 2.101103 2.150446 12.003119 4.923929 45 H 4.091023 8.431464 10.132204 5.633757 7.126279 46 H 2.472855 5.648049 7.819088 5.649814 4.745306 47 H 5.836534 9.803128 11.670662 3.492225 8.900452 48 H 4.856588 7.561831 9.750354 3.492463 7.155113 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166632 3.088525 1.393914 3.836892 4.492098 17 C 3.567530 3.638138 1.394850 3.628834 4.912949 18 C 3.672840 4.412582 5.890421 4.293323 2.217687 19 C 4.447605 4.387824 2.448954 4.860070 5.831912 20 C 4.745067 4.797677 2.438531 4.689773 6.168929 21 C 4.829890 2.528358 3.456507 6.032858 5.414472 22 C 3.915445 4.551712 6.182255 4.770528 2.436298 23 C 5.075606 5.073071 2.792454 5.193305 6.529555 24 C 4.941178 5.524752 7.021466 5.352901 3.586029 25 C 5.612393 3.475239 4.082844 6.531303 6.171834 26 C 6.160104 6.704157 8.326895 6.588564 4.722489 27 C 5.226337 5.711857 7.009549 5.442666 4.126747 28 C 7.354074 7.818020 9.424770 7.674232 5.972528 29 C 6.587737 6.982356 8.278104 6.710568 5.511430 30 C 7.538600 7.939912 9.404353 7.728029 6.302940 31 C 8.919307 9.263617 10.706121 9.042030 7.720026 32 H 1.093349 2.820119 2.635369 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746593 1.088989 2.863069 4.224716 3.073249 35 H 2.167668 4.191986 3.541143 1.090550 2.755884 36 H 2.171105 4.245461 2.704025 1.092561 3.447547 37 H 2.163648 4.706025 4.017885 1.092470 2.726263 38 H 3.224550 2.424406 2.713394 3.781113 3.754932 39 H 3.755495 3.879914 2.130493 3.635171 4.939395 40 H 5.160322 5.068086 3.424301 5.640284 6.474518 41 H 5.626253 5.705573 3.422498 5.392878 7.024642 42 H 4.988217 2.864106 3.753004 6.272133 5.569777 43 H 4.950271 5.422283 7.181831 5.813754 3.495924 44 H 6.467461 4.458350 4.880804 7.254569 7.021086 45 H 6.338486 6.921582 8.607565 6.861627 4.845864 46 H 4.583623 5.064825 6.148621 4.728497 3.726971 47 H 8.289284 8.743624 10.415966 8.629994 6.866003 48 H 7.054989 7.381975 8.513981 7.065235 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796945 0.000000 19 C 1.383873 2.783067 7.992589 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513220 4.145789 6.840047 4.232405 4.778877 22 C 6.655887 7.280907 1.367532 8.011367 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384966 24 C 7.900968 7.770100 1.475710 9.254453 9.142929 25 C 4.685388 4.171390 7.312142 5.296733 4.834322 26 C 9.124475 9.134619 2.509990 10.489727 10.501859 27 C 8.074420 7.529737 2.484106 9.380819 8.907814 28 C 10.313894 10.123483 3.780464 11.671820 11.503568 29 C 9.393285 8.695333 3.763727 10.681453 10.061742 30 C 10.435635 9.928696 4.269674 11.760291 11.305882 31 C 11.783410 11.148095 5.704807 13.093042 12.514808 32 H 2.751409 3.851869 4.310040 3.981766 4.822135 33 H 4.138313 4.472210 3.620813 5.461273 5.724144 34 H 2.923604 4.159668 4.700337 4.202388 5.157165 35 H 4.563387 3.834228 4.110414 5.585217 4.990105 36 H 3.374205 3.007341 5.356598 4.161285 3.855835 37 H 4.556239 4.632459 4.321514 5.524827 5.586080 38 H 3.997422 2.871698 4.913507 5.045308 4.186116 39 H 3.350879 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865455 8.647695 1.082442 3.410000 41 H 3.839308 2.163299 8.902250 3.399921 1.083117 42 H 3.414549 4.632629 7.091808 4.060808 5.146060 43 H 7.573221 8.317965 2.212405 8.918450 9.575400 44 H 5.569849 4.710396 8.037838 6.064793 5.264528 45 H 9.262245 9.535608 2.740302 10.628135 10.875713 46 H 7.297642 6.559058 2.673466 8.561861 7.928763 47 H 11.253152 11.158430 4.654719 12.618741 12.536236 48 H 9.718707 8.766113 4.630887 10.953014 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793264 8.844622 0.000000 24 C 7.844326 2.537825 9.783698 0.000000 25 C 2.091392 7.716380 5.337601 8.016589 0.000000 26 C 8.970025 3.031377 11.090907 1.400558 9.219890 27 C 7.913535 3.763517 9.722091 1.400302 7.724029 28 C 10.000741 4.411472 12.189548 2.421720 10.039204 29 C 9.061544 4.946478 10.952492 2.422072 8.679570 30 C 10.042893 5.207788 12.128155 2.794146 9.795133 31 C 11.275029 6.618961 13.399872 4.229301 10.875902 32 H 4.832786 4.220996 4.847039 5.694017 5.970490 33 H 3.238779 3.841947 6.110400 4.619039 3.884620 34 H 2.644441 4.520557 5.145938 5.959138 4.136297 35 H 6.343653 4.880915 5.734592 4.919085 6.513714 36 H 6.019724 5.791725 4.337009 6.413591 6.495813 37 H 6.910552 4.656842 5.955428 5.393352 7.551924 38 H 3.704337 5.656416 5.086932 5.589530 3.183997 39 H 4.594705 7.261941 3.369082 7.390188 4.181225 40 H 4.723375 8.516586 2.161418 9.974083 6.027756 41 H 5.582911 9.420938 2.144300 9.812201 5.307564 42 H 1.080323 6.936735 4.875441 8.215156 3.150750 43 H 7.627747 1.079889 9.814909 2.942625 8.520999 44 H 3.135670 8.553264 5.900978 8.606416 1.080418 45 H 9.185471 2.744341 11.344480 2.162237 9.660101 46 H 7.223760 4.025717 8.807943 2.146646 6.915062 47 H 10.900815 5.074521 13.184995 3.404343 11.001712 48 H 9.329023 5.884779 11.093802 3.405026 8.709172 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803717 6.149689 8.073708 7.528159 8.391180 33 H 5.758963 4.830523 6.833910 6.069263 6.967615 34 H 7.025219 6.364678 8.232666 7.674874 8.519506 35 H 6.212851 4.763056 7.164321 5.943649 7.049482 36 H 7.669949 6.423698 8.739157 7.662436 8.737016 37 H 6.492278 5.654848 7.606785 6.901463 7.786374 38 H 6.948998 5.179121 7.790945 6.255675 7.490807 39 H 8.783232 6.971783 9.664336 8.044706 9.337176 40 H 11.151332 10.208026 12.382161 11.535922 12.559340 41 H 11.193953 9.449609 12.122886 10.524900 11.819760 42 H 9.272517 8.450323 10.385384 9.655913 10.560198 43 H 2.929251 4.299337 4.257651 5.299998 5.282692 44 H 9.813498 8.163300 10.525545 8.999768 10.154604 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282087 3.310853 0.000000 34 H 9.883864 2.593216 1.778188 0.000000 35 H 8.298819 3.058448 4.284856 4.731617 0.000000 36 H 10.024744 2.492397 4.744208 4.530217 1.775857 37 H 9.105248 2.474201 4.898341 4.856633 1.774408 38 H 8.657928 4.034869 2.573320 3.479223 3.482206 39 H 10.487595 4.308080 4.508497 4.616916 3.521165 40 H 13.918809 4.511534 6.141418 4.677862 6.460462 41 H 12.965116 5.798286 6.571213 6.156888 5.546327 42 H 11.840551 4.756641 3.631760 2.540475 6.742607 43 H 6.622566 5.156267 4.672190 5.294765 5.939022 44 H 11.140230 6.907509 4.774930 5.187968 7.120484 45 H 4.583583 6.827937 6.013163 7.077845 6.645020 46 H 4.597190 5.590499 4.285759 5.829802 3.961712 47 H 2.675920 8.947400 7.748274 9.090549 8.164325 48 H 2.675821 8.060434 6.520190 8.177982 6.189017 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816086 0.000000 39 H 3.154556 4.693012 2.392686 0.000000 40 H 4.968634 6.177918 6.022876 4.948371 0.000000 41 H 4.521347 6.287880 4.732904 2.493788 4.298142 42 H 6.245732 7.042983 4.521807 5.253117 4.320193 43 H 6.830259 5.623418 6.644895 8.319734 9.356420 44 H 7.183587 8.308027 3.707794 4.555657 6.826771 45 H 7.949677 6.654847 7.500688 9.294882 11.201962 46 H 5.632536 5.100735 4.220712 5.945020 9.441381 47 H 9.706957 8.492621 8.837132 10.725132 13.291811 48 H 7.933018 7.349281 6.311262 8.010013 11.864773 41 42 43 44 45 41 H 0.000000 42 H 6.040856 0.000000 43 H 10.464136 7.607844 0.000000 44 H 5.538028 4.166697 9.360870 0.000000 45 H 11.637429 9.366087 2.295001 10.335451 0.000000 46 H 8.426558 7.829805 4.766131 7.324215 4.295011 47 H 13.175865 11.238850 4.714295 11.498333 2.454709 48 H 10.460488 10.016931 6.315933 8.906177 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555435369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134290155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 841. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1622 1430. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000524 -0.000003522 -0.000002363 2 9 0.000000423 -0.000002322 -0.000000278 3 9 -0.000000479 0.000002051 0.000000434 4 8 -0.000000446 0.000001809 0.000000604 5 7 -0.000000151 -0.000000891 0.000003322 6 7 -0.000000125 -0.000000565 -0.000001496 7 7 -0.000000074 0.000000497 0.000004141 8 7 0.000000468 -0.000000846 0.000005717 9 7 -0.000000583 0.000001866 -0.000000504 10 6 -0.000000004 0.000000116 0.000000302 11 6 0.000000012 -0.000000272 -0.000001834 12 6 0.000000386 -0.000001439 0.000001385 13 6 -0.000000142 0.000000670 0.000000469 14 6 -0.000000291 0.000001193 -0.000003088 15 6 0.000000336 -0.000001214 -0.000002040 16 6 0.000000476 -0.000000456 -0.000000127 17 6 -0.000000526 0.000002501 0.000000458 18 6 0.000000435 -0.000001425 -0.000001672 19 6 -0.000000389 -0.000000166 -0.000000287 20 6 -0.000000395 0.000002930 0.000000667 21 6 0.000000541 -0.000001725 0.000004413 22 6 0.000000547 -0.000003372 -0.000002302 23 6 -0.000000065 0.000001556 0.000000770 24 6 0.000000107 -0.000000885 -0.000001649 25 6 0.000000087 0.000000698 0.000005665 26 6 0.000000177 -0.000001769 -0.000002236 27 6 -0.000000189 0.000000902 -0.000000711 28 6 0.000000022 -0.000001109 -0.000001939 29 6 -0.000000310 0.000001594 -0.000000537 30 6 -0.000000202 0.000000567 -0.000000964 31 6 0.000000168 0.000001540 -0.000001053 32 1 0.000000169 -0.000001495 -0.000002118 33 1 0.000000320 -0.000001473 0.000001652 34 1 0.000000426 -0.000002605 0.000001122 35 1 -0.000000470 0.000002208 -0.000002748 36 1 -0.000000415 0.000001739 -0.000003125 37 1 -0.000000188 0.000000693 -0.000004555 38 1 -0.000000194 0.000001855 0.000001952 39 1 -0.000000598 0.000003449 0.000000834 40 1 0.000000284 -0.000001173 -0.000000129 41 1 -0.000000730 0.000004300 0.000001015 42 1 0.000000521 -0.000002914 0.000003843 43 1 0.000000757 -0.000004419 -0.000002385 44 1 -0.000000191 0.000001684 0.000006710 45 1 0.000000501 -0.000003185 -0.000002614 46 1 -0.000000330 0.000001705 -0.000000496 47 1 0.000000313 -0.000001894 -0.000002211 48 1 -0.000000517 0.000003013 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000072 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.18D-12 DEPred=-3.17D-11 R= 1.00D-01 Trust test= 1.00D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00315 0.00431 0.00484 0.00635 0.00734 Eigenvalues --- 0.00854 0.00946 0.01405 0.01540 0.01701 Eigenvalues --- 0.01785 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02213 0.02229 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02327 0.02441 0.02505 Eigenvalues --- 0.02529 0.02723 0.03265 0.03750 0.03978 Eigenvalues --- 0.05049 0.05338 0.05407 0.05579 0.05621 Eigenvalues --- 0.05701 0.06097 0.06459 0.06580 0.07324 Eigenvalues --- 0.07894 0.08184 0.08707 0.09350 0.12306 Eigenvalues --- 0.14675 0.15440 0.15801 0.15945 0.15974 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16026 Eigenvalues --- 0.16053 0.16135 0.16221 0.16656 0.17187 Eigenvalues --- 0.18070 0.19927 0.21937 0.22001 0.22306 Eigenvalues --- 0.22842 0.23107 0.23398 0.24100 0.24294 Eigenvalues --- 0.24591 0.24869 0.24965 0.25055 0.25475 Eigenvalues --- 0.25607 0.25888 0.26234 0.26990 0.28099 Eigenvalues --- 0.29045 0.29235 0.29971 0.31388 0.32375 Eigenvalues --- 0.32672 0.33168 0.34198 0.34515 0.34540 Eigenvalues --- 0.34648 0.34688 0.34813 0.35184 0.35257 Eigenvalues --- 0.35490 0.35499 0.35543 0.35636 0.35701 Eigenvalues --- 0.35811 0.35998 0.36043 0.36099 0.36310 Eigenvalues --- 0.36712 0.41017 0.41901 0.42356 0.42724 Eigenvalues --- 0.43135 0.43578 0.44897 0.45993 0.46521 Eigenvalues --- 0.46891 0.47350 0.47657 0.47815 0.48126 Eigenvalues --- 0.48753 0.49048 0.50431 0.50630 0.52356 Eigenvalues --- 0.53501 0.53936 0.55765 0.56832 0.62378 Eigenvalues --- 0.65072 0.66736 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.29763036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15098384D-03 Quartic linear search produced a step of -0.49097. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20534 0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11998 A53 2.09696 -0.00000 -0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 -0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 -0.00000 0.00000 -0.00000 1.92094 A58 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0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 -0.00000 0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 0.00000 -0.00000 3.13289 D106 -0.00610 0.00000 -0.00000 0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 0.00000 -0.00000 3.13707 D109 -0.00524 0.00000 -0.00000 0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.724206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700273 2.596329 2 9 0 -3.549663 -1.001999 1.765914 3 9 0 -6.991688 -0.957353 -1.399736 4 8 0 -0.814810 0.237188 -1.265033 5 7 0 -2.120114 2.019275 0.700930 6 7 0 1.556025 -1.052319 0.249754 7 7 0 -1.849531 2.725938 -0.421269 8 7 0 -3.659731 3.572195 0.623199 9 7 0 8.633988 0.988755 -1.670969 10 6 0 -1.514324 -0.222076 -0.134159 11 6 0 -0.878578 -1.580387 0.289267 12 6 0 -1.368062 0.817732 1.004621 13 6 0 -2.998790 -0.433053 -0.467717 14 6 0 -0.819055 -2.561671 -0.885892 15 6 0 0.489752 -1.407740 0.898004 16 6 0 -3.943013 -0.807271 0.486955 17 6 0 -3.470915 -0.246526 -1.766914 18 6 0 2.659373 -0.983855 1.074636 19 6 0 -5.286035 -0.989782 0.207516 20 6 0 -4.810008 -0.418960 -2.100422 21 6 0 -3.204867 2.529815 1.300455 22 6 0 2.418029 -1.299652 2.383135 23 6 0 -5.695231 -0.787692 -1.101148 24 6 0 3.954497 -0.573914 0.498161 25 6 0 -2.799918 3.644694 -0.422039 26 6 0 5.152635 -0.726698 1.207164 27 6 0 3.991154 -0.017122 -0.786161 28 6 0 6.358193 -0.324408 0.655391 29 6 0 5.191287 0.386671 -1.349557 30 6 0 6.380416 0.235364 -0.627557 31 6 0 7.626704 0.651728 -1.204685 32 1 0 -1.529841 -1.997153 1.062296 33 1 0 -0.314039 1.082038 1.108798 34 1 0 -1.736536 0.429513 1.952994 35 1 0 -0.160763 -2.178919 -1.666566 36 1 0 -1.815331 -2.714734 -1.307431 37 1 0 -0.436295 -3.526745 -0.545865 38 1 0 -1.013352 1.183854 -1.365584 39 1 0 -2.758262 0.035214 -2.532147 40 1 0 -5.982870 -1.277174 0.984374 41 1 0 -5.163847 -0.271724 -3.113467 42 1 0 -3.614390 2.120747 2.212623 43 1 0 3.102979 -1.306421 3.217975 44 1 0 -2.867343 4.390608 -1.200735 45 1 0 5.153023 -1.174101 2.194799 46 1 0 3.064975 0.097298 -1.336591 47 1 0 7.281094 -0.447510 1.210429 48 1 0 5.211038 0.819422 -2.343303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755891 4.676630 0.000000 4 O 4.599498 4.266339 6.292765 0.000000 5 N 5.073818 3.507977 6.083202 2.957138 0.000000 6 N 2.560102 5.326285 8.705930 3.094877 4.811678 7 N 5.960362 4.644538 6.400453 2.824263 1.353484 8 N 7.159497 4.716055 5.975869 4.772973 2.188156 9 N 9.347889 12.814703 15.748735 9.487330 11.060677 10 C 3.850943 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106398 6.372677 2.392382 3.829940 12 C 3.663065 2.941151 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920816 4.113498 6.398380 2.824425 5.019544 15 C 1.744963 4.151477 7.839286 3.014366 4.312154 16 C 5.234455 1.352176 3.588390 3.734436 3.370180 17 C 6.251619 3.613560 3.610532 2.746043 3.612309 18 C 2.534284 6.247425 9.963242 4.362906 5.657026 19 C 6.542923 2.333184 2.343834 4.864742 4.395560 20 C 7.400460 4.108158 2.353839 4.134006 4.585640 21 C 5.943232 3.579001 5.813035 4.189300 1.340436 22 C 1.715500 6.006905 10.147416 5.110993 5.868546 23 C 7.498079 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622524 11.116115 5.149081 6.608074 25 C 7.097759 5.190474 6.301243 4.032666 2.089301 26 C 4.705409 8.724562 12.423112 6.530791 7.790348 27 C 4.969010 8.021657 11.040078 4.836453 6.611047 28 C 6.079410 9.992897 13.521963 7.446838 8.796397 29 C 6.287239 9.382897 12.256989 6.008551 7.767012 30 C 6.759309 10.289132 13.447378 7.223410 8.786707 31 C 8.190313 11.682057 14.707977 8.451902 10.025069 32 H 2.775151 2.359044 6.080671 3.304544 4.075624 33 H 3.333976 3.904391 7.419087 2.568972 2.075253 34 H 3.346754 2.317683 6.385986 3.352949 2.059646 35 H 4.388154 4.965048 6.944419 2.535069 5.202781 36 H 4.787440 3.922604 5.467319 3.117159 5.151432 37 H 3.827432 4.627280 7.092534 3.850671 5.928582 38 H 5.212739 4.584442 6.350309 0.972474 2.488641 39 H 6.458869 4.491710 4.493266 2.328814 3.846625 40 H 6.949306 2.570413 2.608443 5.836263 5.086041 41 H 8.353302 5.191075 2.597685 4.752875 5.390976 42 H 5.823624 3.155200 5.824945 4.845569 2.127998 43 H 2.452357 6.816069 11.106188 6.150542 6.684046 44 H 8.043667 6.192478 6.756516 4.633349 3.130160 45 H 4.439002 8.714947 12.667347 7.041109 8.082563 46 H 4.898494 7.388331 10.112010 3.882966 5.893270 47 H 6.779918 10.859158 14.518443 8.493549 9.732796 48 H 7.108315 9.846477 12.367448 6.149187 8.028249 6 7 8 9 10 6 N 0.000000 7 N 5.130625 0.000000 8 N 6.980667 2.254749 0.000000 9 N 7.612669 10.699707 12.770000 0.000000 10 C 3.203706 2.980869 4.424123 10.335189 0.000000 11 C 2.491527 4.471246 5.864761 10.046488 1.558355 12 C 3.552069 2.430273 3.603373 10.355146 1.549004 13 C 4.652375 3.361871 4.203446 11.780955 1.536038 14 C 3.034607 5.407084 6.926118 10.128272 2.553861 15 C 1.297494 4.929505 6.487949 8.869690 2.547053 16 C 5.509603 4.206079 4.390733 12.886555 2.574251 17 C 5.475981 3.643513 4.508983 12.168147 2.548477 18 C 1.379310 6.027480 7.803363 6.864806 4.411489 19 C 6.842476 5.100148 4.860997 14.184864 3.864185 20 C 6.815485 4.634044 4.966948 13.524316 3.842719 21 C 6.049937 2.199939 1.323682 12.302955 3.533972 22 C 2.314203 6.502470 7.985702 7.765997 4.791799 23 C 7.380764 5.253307 5.111286 14.450155 4.328392 24 C 2.458302 6.739519 8.670775 5.389313 5.516486 25 C 6.441077 1.321873 1.355381 11.804577 4.085038 26 C 3.736077 7.975138 9.822388 4.831795 6.819247 27 C 2.841586 6.463058 8.567703 4.832244 5.547738 28 C 4.873932 8.822162 10.749110 3.509358 7.912672 29 C 4.224171 7.477099 9.611444 3.509701 6.842001 30 C 5.069768 8.601020 10.653797 2.595168 7.923358 31 C 6.470883 9.732170 11.800590 1.160012 9.244888 32 H 3.327988 4.960923 5.978870 10.940284 2.140712 33 H 2.964890 2.720524 4.198851 9.370325 2.164795 34 H 3.992219 3.305066 3.917076 10.999711 2.197762 35 H 2.808713 5.334821 7.110634 9.347825 2.830129 36 H 4.068721 5.512473 6.830419 11.092171 2.771375 37 H 3.274925 6.411615 7.883667 10.194393 3.500355 38 H 3.769812 1.992222 4.082004 9.654144 1.934946 39 H 5.247359 3.538586 4.824842 11.464477 2.713655 40 H 7.577939 5.923278 5.389231 15.027901 4.725702 41 H 7.554949 5.217144 5.567832 13.930178 4.711450 42 H 6.376080 3.227751 2.152911 12.899088 3.925110 43 H 3.356780 7.350604 8.733156 7.730567 5.807934 44 H 7.162092 2.101104 2.150446 12.003097 4.923931 45 H 4.091018 8.431482 10.132221 5.633757 7.126284 46 H 2.472861 5.648003 7.819039 5.649815 4.745295 47 H 5.836532 9.803138 11.670669 3.492225 8.900455 48 H 4.856592 7.561789 9.750305 3.492463 7.155104 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836892 4.492096 17 C 3.567530 3.638137 1.394850 3.628836 4.912951 18 C 3.672840 4.412579 5.890420 4.293325 2.217687 19 C 4.447604 4.387824 2.448954 4.860070 5.831911 20 C 4.745067 4.797675 2.438531 4.689775 6.168930 21 C 4.829894 2.528359 3.456513 6.032863 5.414473 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075605 5.073070 2.792453 5.193306 6.529555 24 C 4.941178 5.524746 7.021465 5.352904 3.586029 25 C 5.612394 3.475239 4.082849 6.531305 6.171834 26 C 6.160102 6.704161 8.326896 6.588558 4.722487 27 C 5.226340 5.711837 7.009545 5.442682 4.126748 28 C 7.354073 7.818022 9.424771 7.674229 5.972527 29 C 6.587740 6.982337 8.278101 6.710582 5.511431 30 C 7.538601 7.939903 9.404352 7.728035 6.302940 31 C 8.919308 9.263607 10.706120 9.042036 7.720026 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624787 34 H 2.746594 1.088989 2.863066 4.224716 3.073249 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754932 39 H 3.755497 3.879912 2.130493 3.635174 4.939398 40 H 5.160320 5.068085 3.424301 5.640284 6.474515 41 H 5.626254 5.705571 3.422498 5.392881 7.024643 42 H 4.988222 2.864107 3.753010 6.272139 5.569778 43 H 4.950271 5.422285 7.181831 5.813753 3.495924 44 H 6.467463 4.458350 4.880810 7.254571 7.021086 45 H 6.338481 6.921595 8.607567 6.861613 4.845861 46 H 4.583629 5.064792 6.148615 4.728524 3.726974 47 H 8.289282 8.743631 10.415968 8.629985 6.866001 48 H 7.054993 7.381948 8.513976 7.065257 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796947 0.000000 19 C 1.383873 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513230 4.145793 6.840042 4.232415 4.778882 22 C 6.655884 7.280909 1.367531 8.011364 8.551164 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900965 7.770102 1.475710 9.254451 9.142931 25 C 4.685396 4.171393 7.312138 5.296743 4.834327 26 C 9.124473 9.134622 2.509990 10.489726 10.501861 27 C 8.074414 7.529739 2.484106 9.380816 8.907817 28 C 10.313892 10.123486 3.780464 11.671819 11.503571 29 C 9.393280 8.695335 3.763727 10.681450 10.061746 30 C 10.435631 9.928699 4.269674 11.760289 11.305885 31 C 11.783407 11.148099 5.704806 13.093041 12.514812 32 H 2.751406 3.851869 4.310040 3.981764 4.822134 33 H 4.138312 4.472210 3.620809 5.461272 5.724144 34 H 2.923601 4.159665 4.700334 4.202385 5.157162 35 H 4.563385 3.834229 4.110418 5.585216 4.990106 36 H 3.374206 3.007346 5.356600 4.161287 3.855839 37 H 4.556240 4.632463 4.321514 5.524830 5.586084 38 H 3.997423 2.871701 4.913507 5.045310 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414559 4.632633 7.091803 4.060819 5.146064 43 H 7.573218 8.317967 2.212405 8.918447 9.575401 44 H 5.569858 4.710400 8.037833 6.064804 5.264535 45 H 9.262245 9.535611 2.740301 10.628133 10.875714 46 H 7.297634 6.559059 2.673466 8.561857 7.928765 47 H 11.253151 11.158434 4.654719 12.618741 12.536239 48 H 9.718700 8.766114 4.630886 10.953010 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793272 8.844621 0.000000 24 C 7.844316 2.537824 9.783698 0.000000 25 C 2.091393 7.716380 5.337609 8.016579 0.000000 26 C 8.970029 3.031378 11.090907 1.400558 9.219895 27 C 7.913505 3.763514 9.722091 1.400302 7.723997 28 C 10.000740 4.411472 12.189548 2.421720 10.039204 29 C 9.061513 4.946476 10.952493 2.422072 8.679537 30 C 10.042877 5.207787 12.128156 2.794146 9.795116 31 C 11.275011 6.618960 13.399874 4.229301 10.875883 32 H 4.832791 4.220995 4.847036 5.694017 5.970493 33 H 3.238777 3.841949 6.110399 4.619032 3.884619 34 H 2.644441 4.520558 5.145934 5.959133 4.136297 35 H 6.343654 4.880917 5.734592 4.919091 6.513713 36 H 6.019732 5.791724 4.337012 6.413594 6.495818 37 H 6.910557 4.656839 5.955431 5.393353 7.551926 38 H 3.704337 5.656418 5.086935 5.589528 3.183996 39 H 4.594706 7.261945 3.369083 7.390192 4.181225 40 H 4.723386 8.516580 2.161418 9.974078 6.027767 41 H 5.582914 9.420940 2.144300 9.812205 5.307568 42 H 1.080323 6.936735 4.875448 8.215147 3.150750 43 H 7.627746 1.079889 9.814908 2.942624 8.521000 44 H 3.135670 8.553265 5.900988 8.606407 1.080418 45 H 9.185487 2.744345 11.344479 2.162237 9.660119 46 H 7.223716 4.025713 8.807943 2.146646 6.915012 47 H 10.900823 5.074523 13.184996 3.404342 11.001721 48 H 9.328980 5.884776 11.093803 3.405026 8.709123 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528161 8.391180 33 H 5.758969 4.830498 6.833911 6.069239 6.967604 34 H 7.025224 6.364659 8.232667 7.674856 8.519498 35 H 6.212847 4.763076 7.164320 5.943668 7.049491 36 H 7.669943 6.423714 8.739155 7.662452 8.737023 37 H 6.492266 5.654866 7.606777 6.901480 7.786378 38 H 6.949003 5.179107 7.790948 6.255662 7.490802 39 H 8.783237 6.971788 9.664341 8.044711 9.337181 40 H 11.151329 10.208020 12.382158 11.535917 12.559336 41 H 11.193956 9.449614 12.122890 10.524906 11.819767 42 H 9.272520 8.450295 10.385383 9.655884 10.560182 43 H 2.929254 4.299332 4.257652 5.299993 5.282689 44 H 9.813503 8.163267 10.525545 8.999732 10.154587 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282076 3.310854 0.000000 34 H 9.883855 2.593217 1.778188 0.000000 35 H 8.298828 3.058448 4.284854 4.731616 0.000000 36 H 10.024752 2.492396 4.744209 4.530218 1.775857 37 H 9.105254 2.474202 4.898340 4.856635 1.774408 38 H 8.657923 4.034869 2.573319 3.479222 3.482203 39 H 10.487601 4.308080 4.508497 4.616913 3.521167 40 H 13.918806 4.511530 6.141417 4.677858 6.460461 41 H 12.965123 5.798285 6.571212 6.156884 5.546328 42 H 11.840533 4.756648 3.631758 2.540476 6.742609 43 H 6.622564 5.156267 4.672192 5.294767 5.939024 44 H 11.140210 6.907512 4.774929 5.187968 7.120482 45 H 4.583584 6.827932 6.013180 7.077859 6.645008 46 H 4.597191 5.590503 4.285718 5.829773 3.961747 47 H 2.675920 8.947397 7.748283 9.090557 8.164319 48 H 2.675821 8.060438 6.520157 8.177957 6.189044 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816085 0.000000 39 H 3.154561 4.693016 2.392687 0.000000 40 H 4.968635 6.177920 6.022879 4.948371 0.000000 41 H 4.521352 6.287884 4.732907 2.493789 4.298143 42 H 6.245741 7.042991 4.521807 5.253118 4.320204 43 H 6.830258 5.623415 6.644898 8.319738 9.356414 44 H 7.183592 8.308028 3.707793 4.555658 6.826783 45 H 7.949663 6.654822 7.500698 9.294886 11.201959 46 H 5.632563 5.100768 4.220687 5.945024 9.441375 47 H 9.706949 8.492606 8.837139 10.725137 13.291808 48 H 7.933041 7.349308 6.311242 8.010018 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040859 0.000000 43 H 10.464137 7.607843 0.000000 44 H 5.538033 4.166697 9.360870 0.000000 45 H 11.637431 9.366103 2.295012 10.335469 0.000000 46 H 8.426564 7.829764 4.766124 7.324164 4.295011 47 H 13.175869 11.238857 4.714298 11.498342 2.454710 48 H 10.460496 10.016890 6.315927 8.906125 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8555193390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8134048369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000582 -0.000003521 -0.000002322 2 9 0.000000409 -0.000002313 -0.000000307 3 9 -0.000000401 0.000002049 0.000000480 4 8 -0.000000319 0.000001717 0.000000651 5 7 -0.000000001 -0.000000923 0.000003560 6 7 -0.000000148 -0.000000484 -0.000001616 7 7 0.000000104 0.000000583 0.000004134 8 7 0.000000357 -0.000000941 0.000005818 9 7 -0.000000531 0.000001891 -0.000000536 10 6 -0.000000054 0.000000142 0.000000194 11 6 -0.000000001 -0.000000371 -0.000001804 12 6 0.000000330 -0.000001413 0.000001494 13 6 -0.000000180 0.000000683 0.000000278 14 6 -0.000000286 0.000001204 -0.000003122 15 6 0.000000375 -0.000001182 -0.000002021 16 6 0.000000218 -0.000000508 -0.000000195 17 6 -0.000000388 0.000002448 0.000000666 18 6 0.000000150 -0.000001517 -0.000001851 19 6 -0.000000047 -0.000000170 0.000000016 20 6 -0.000000432 0.000002941 0.000000675 21 6 0.000000425 -0.000001656 0.000004255 22 6 0.000000540 -0.000003382 -0.000002099 23 6 -0.000000258 0.000001587 0.000000520 24 6 0.000000188 -0.000000821 -0.000001603 25 6 -0.000000079 0.000000762 0.000005658 26 6 0.000000321 -0.000001773 -0.000002063 27 6 -0.000000199 0.000000899 -0.000000907 28 6 0.000000080 -0.000001115 -0.000001768 29 6 -0.000000341 0.000001592 -0.000000628 30 6 -0.000000284 0.000000571 -0.000001015 31 6 0.000000149 0.000001511 -0.000001014 32 1 0.000000210 -0.000001443 -0.000002179 33 1 0.000000315 -0.000001493 0.000001647 34 1 0.000000482 -0.000002589 0.000001098 35 1 -0.000000464 0.000002200 -0.000002751 36 1 -0.000000375 0.000001768 -0.000003101 37 1 -0.000000217 0.000000705 -0.000004528 38 1 -0.000000255 0.000001825 0.000001941 39 1 -0.000000614 0.000003447 0.000000837 40 1 0.000000221 -0.000001184 -0.000000161 41 1 -0.000000754 0.000004302 0.000000979 42 1 0.000000608 -0.000002885 0.000003763 43 1 0.000000753 -0.000004443 -0.000002379 44 1 -0.000000147 0.000001663 0.000006698 45 1 0.000000483 -0.000003096 -0.000002658 46 1 -0.000000318 0.000001633 -0.000000494 47 1 0.000000303 -0.000001831 -0.000002196 48 1 -0.000000510 0.000002929 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001846 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 0.000000058 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 92 175 DE= -1.27D-11 DEPred=-1.72D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00467 0.00499 0.00638 0.00734 Eigenvalues --- 0.00862 0.00948 0.01392 0.01540 0.01702 Eigenvalues --- 0.01787 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02328 0.02447 0.02504 Eigenvalues --- 0.02530 0.02723 0.03264 0.03766 0.03980 Eigenvalues --- 0.05048 0.05338 0.05411 0.05582 0.05622 Eigenvalues --- 0.05699 0.06099 0.06460 0.06579 0.07330 Eigenvalues --- 0.07894 0.08186 0.08693 0.09349 0.12306 Eigenvalues --- 0.14674 0.15439 0.15783 0.15943 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16025 Eigenvalues --- 0.16053 0.16133 0.16211 0.16631 0.17187 Eigenvalues --- 0.18067 0.19918 0.21965 0.22021 0.22297 Eigenvalues --- 0.22840 0.23113 0.23392 0.24100 0.24299 Eigenvalues --- 0.24583 0.24865 0.24958 0.25048 0.25475 Eigenvalues --- 0.25621 0.25881 0.26234 0.26990 0.28080 Eigenvalues --- 0.29040 0.29233 0.29973 0.31369 0.32371 Eigenvalues --- 0.32672 0.33141 0.34148 0.34514 0.34540 Eigenvalues --- 0.34644 0.34683 0.34814 0.35183 0.35236 Eigenvalues --- 0.35490 0.35499 0.35541 0.35636 0.35700 Eigenvalues --- 0.35814 0.35970 0.36041 0.36092 0.36309 Eigenvalues --- 0.36675 0.40990 0.41882 0.42347 0.42721 Eigenvalues --- 0.43129 0.43579 0.44849 0.45991 0.46528 Eigenvalues --- 0.46894 0.47284 0.47649 0.47809 0.48117 Eigenvalues --- 0.48661 0.49054 0.50381 0.50573 0.52354 Eigenvalues --- 0.53475 0.53610 0.55639 0.56691 0.62264 Eigenvalues --- 0.64943 0.66360 1.29583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.65829332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15164807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.040247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700263 2.596329 2 9 0 -3.549669 -1.002006 1.765908 3 9 0 -6.991682 -0.957350 -1.399754 4 8 0 -0.814807 0.237203 -1.265022 5 7 0 -2.120122 2.019275 0.700949 6 7 0 1.556027 -1.052317 0.249753 7 7 0 -1.849540 2.725946 -0.421244 8 7 0 -3.659754 3.572181 0.623219 9 7 0 8.633994 0.988730 -1.670984 10 6 0 -1.514324 -0.222069 -0.134154 11 6 0 -0.878576 -1.580381 0.289266 12 6 0 -1.368068 0.817731 1.004634 13 6 0 -2.998789 -0.433048 -0.467718 14 6 0 -0.819051 -2.561660 -0.885897 15 6 0 0.489754 -1.407735 0.898004 16 6 0 -3.943015 -0.807273 0.486949 17 6 0 -3.470908 -0.246516 -1.766916 18 6 0 2.659375 -0.983851 1.074635 19 6 0 -5.286035 -0.989784 0.207503 20 6 0 -4.810000 -0.418950 -2.100430 21 6 0 -3.204885 2.529800 1.300470 22 6 0 2.418030 -1.299644 2.383134 23 6 0 -5.695227 -0.787688 -1.101161 24 6 0 3.954500 -0.573915 0.498158 25 6 0 -2.799935 3.644694 -0.422014 26 6 0 5.152634 -0.726658 1.207178 27 6 0 3.991163 -0.017170 -0.786184 28 6 0 6.358192 -0.324375 0.655402 29 6 0 5.191297 0.386616 -1.349583 30 6 0 6.380421 0.235350 -0.627566 31 6 0 7.626710 0.651707 -1.204698 32 1 0 -1.529839 -1.997153 1.062293 33 1 0 -0.314045 1.082040 1.108813 34 1 0 -1.736541 0.429506 1.953004 35 1 0 -0.160757 -2.178904 -1.666569 36 1 0 -1.815326 -2.714720 -1.307440 37 1 0 -0.436292 -3.526736 -0.545874 38 1 0 -1.013353 1.183868 -1.365570 39 1 0 -2.758254 0.035229 -2.532145 40 1 0 -5.982873 -1.277181 0.984357 41 1 0 -5.163835 -0.271710 -3.113476 42 1 0 -3.614410 2.120723 2.212634 43 1 0 3.102980 -1.306415 3.217975 44 1 0 -2.867362 4.390612 -1.200706 45 1 0 5.153018 -1.174023 2.194831 46 1 0 3.064989 0.097219 -1.336627 47 1 0 7.281089 -0.447445 1.210454 48 1 0 5.211052 0.819330 -2.343346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755895 4.676630 0.000000 4 O 4.599491 4.266339 6.292765 0.000000 5 N 5.073809 3.507973 6.083202 2.957140 0.000000 6 N 2.560102 5.326292 8.705930 3.094876 4.811686 7 N 5.960353 4.644535 6.400451 2.824266 1.353484 8 N 7.159489 4.716041 5.975852 4.772972 2.188156 9 N 9.347890 12.814714 15.748732 9.487330 11.060701 10 C 3.850939 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106401 6.372678 2.392382 3.829940 12 C 3.663057 2.941151 6.368440 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855122 14 C 3.920820 4.113498 6.398377 2.824426 5.019545 15 C 1.744963 4.151483 7.839287 3.014363 4.312155 16 C 5.234459 1.352176 3.588390 3.734436 3.370178 17 C 6.251618 3.613560 3.610532 2.746044 3.612310 18 C 2.534284 6.247433 9.963243 4.362902 5.657032 19 C 6.542927 2.333183 2.343834 4.864742 4.395558 20 C 7.400461 4.108158 2.353839 4.134007 4.585642 21 C 5.943224 3.578989 5.813025 4.189299 1.340437 22 C 1.715500 6.006912 10.147418 5.110986 5.868543 23 C 7.498083 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622533 11.116115 5.149078 6.608086 25 C 7.097750 5.190465 6.301232 4.032666 2.089301 26 C 4.705409 8.724567 12.423112 6.530785 7.790340 27 C 4.969012 8.021672 11.040077 4.836459 6.611088 28 C 6.079410 9.992903 13.521962 7.446832 8.796396 29 C 6.287241 9.382912 12.256987 6.008557 7.767053 30 C 6.759310 10.289142 13.447376 7.223410 8.786727 31 C 8.190314 11.682068 14.707974 8.451903 10.025092 32 H 2.775153 2.359048 6.080674 3.304544 4.075622 33 H 3.333966 3.904392 7.419087 2.568970 2.075253 34 H 3.346746 2.317685 6.385990 3.352949 2.059646 35 H 4.388156 4.965049 6.944416 2.535073 5.202784 36 H 4.787444 3.922602 5.467315 3.117160 5.151430 37 H 3.827439 4.627279 7.092530 3.850673 5.928582 38 H 5.212732 4.584441 6.350307 0.972474 2.488643 39 H 6.458866 4.491710 4.493265 2.328815 3.846628 40 H 6.949313 2.570414 2.608443 5.836263 5.086038 41 H 8.353302 5.191075 2.597685 4.752875 5.390977 42 H 5.823617 3.155185 5.824934 4.845567 2.127998 43 H 2.452356 6.816077 11.106191 6.150535 6.684043 44 H 8.043659 6.192469 6.756503 4.633350 3.130160 45 H 4.439001 8.714948 12.667349 7.041099 8.082537 46 H 4.898497 7.388350 10.112009 3.882981 5.893335 47 H 6.779918 10.859161 14.518442 8.493542 9.732783 48 H 7.108317 9.846495 12.367444 6.149198 8.028308 6 7 8 9 10 6 N 0.000000 7 N 5.130633 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699732 12.770037 0.000000 10 C 3.203708 2.980870 4.424118 10.335194 0.000000 11 C 2.491527 4.471247 5.864757 10.046487 1.558355 12 C 3.552077 2.430273 3.603373 10.355164 1.549004 13 C 4.652376 3.361871 4.203436 11.780957 1.536038 14 C 3.034603 5.407087 6.926112 10.128262 2.553861 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509607 4.206077 4.390719 12.886561 2.574252 17 C 5.475979 3.643515 4.508974 12.168143 2.548477 18 C 1.379310 6.027484 7.803372 6.864807 4.411490 19 C 6.842478 5.100145 4.860981 14.184867 3.864185 20 C 6.815483 4.634044 4.966936 13.524310 3.842719 21 C 6.049946 2.199939 1.323682 12.302987 3.533968 22 C 2.314203 6.502467 7.985703 7.765999 4.791797 23 C 7.380764 5.253306 5.111271 14.450153 4.328392 24 C 2.458302 6.739530 8.670792 5.389314 5.516489 25 C 6.441086 1.321873 1.355382 11.804610 4.085036 26 C 3.736080 7.975128 9.822383 4.831795 6.819245 27 C 2.841581 6.463101 8.567753 4.832244 5.547748 28 C 4.873935 8.822159 10.749113 3.509358 7.912671 29 C 4.224168 7.477143 9.611498 3.509701 6.842011 30 C 5.069768 8.601040 10.653827 2.595168 7.923363 31 C 6.470882 9.732193 11.800624 1.160012 9.244893 32 H 3.327988 4.960923 5.978863 10.940283 2.140712 33 H 2.964901 2.720523 4.198854 9.370347 2.164795 34 H 3.992226 3.305066 3.917076 10.999728 2.197762 35 H 2.808707 5.334827 7.110632 9.347811 2.830131 36 H 4.068717 5.512474 6.830409 11.092159 2.771373 37 H 3.274921 6.411617 7.883661 10.194381 3.500355 38 H 3.769815 1.992226 4.082004 9.654153 1.934946 39 H 5.247354 3.538591 4.824837 11.464470 2.713655 40 H 7.577943 5.923275 5.389212 15.027907 4.725702 41 H 7.554946 5.217146 5.567822 13.930168 4.711450 42 H 6.376088 3.227750 2.152911 12.899120 3.925105 43 H 3.356780 7.350599 8.733157 7.730571 5.807931 44 H 7.162100 2.101103 2.150446 12.003131 4.923929 45 H 4.091025 8.431455 10.132195 5.633757 7.126278 46 H 2.472853 5.648073 7.819113 5.649815 4.745313 47 H 5.836536 9.803123 11.670659 3.492225 8.900452 48 H 4.856587 7.561853 9.750380 3.492463 7.155119 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528146 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166632 3.088525 1.393913 3.836891 4.492099 17 C 3.567530 3.638138 1.394850 3.628833 4.912949 18 C 3.672840 4.412584 5.890421 4.293322 2.217687 19 C 4.447605 4.387824 2.448954 4.860069 5.831913 20 C 4.745067 4.797677 2.438531 4.689773 6.168929 21 C 4.829890 2.528358 3.456506 6.032857 5.414473 22 C 3.915445 4.551712 6.182255 4.770529 2.436298 23 C 5.075606 5.073071 2.792454 5.193304 6.529556 24 C 4.941178 5.524756 7.021466 5.352899 3.586029 25 C 5.612393 3.475239 4.082843 6.531303 6.171834 26 C 6.160105 6.704156 8.326895 6.588567 4.722489 27 C 5.226336 5.711869 7.009551 5.442659 4.126746 28 C 7.354075 7.818021 9.424771 7.674234 5.972528 29 C 6.587736 6.982368 8.278106 6.710560 5.511430 30 C 7.538600 7.939919 9.404354 7.728026 6.302940 31 C 8.919307 9.263624 10.706122 9.042026 7.720026 32 H 1.093349 2.820118 2.635370 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624789 34 H 2.746593 1.088989 2.863069 4.224715 3.073250 35 H 2.167668 4.191986 3.541141 1.090550 2.755884 36 H 2.171105 4.245461 2.704024 1.092561 3.447547 37 H 2.163648 4.706026 4.017885 1.092470 2.726263 38 H 3.224550 2.424406 2.713394 3.781113 3.754931 39 H 3.755496 3.879914 2.130493 3.635171 4.939395 40 H 5.160323 5.068086 3.424301 5.640283 6.474519 41 H 5.626253 5.705573 3.422498 5.392878 7.024642 42 H 4.988216 2.864106 3.753002 6.272132 5.569778 43 H 4.950271 5.422282 7.181830 5.813754 3.495924 44 H 6.467461 4.458350 4.880804 7.254569 7.021086 45 H 6.338488 6.921576 8.607565 6.861635 4.845866 46 H 4.583621 5.064843 6.148625 4.728484 3.726970 47 H 8.289286 8.743623 10.415966 8.629997 6.866004 48 H 7.054987 7.381991 8.513984 7.065224 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630845 6.796944 0.000000 19 C 1.383873 2.783067 7.992591 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513219 4.145787 6.840051 4.232403 4.778875 22 C 6.655888 7.280906 1.367532 8.011368 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384966 24 C 7.900970 7.770099 1.475711 9.254454 9.142928 25 C 4.685387 4.171388 7.312144 5.296732 4.834320 26 C 9.124475 9.134618 2.509991 10.489728 10.501858 27 C 8.074423 7.529737 2.484106 9.380821 8.907814 28 C 10.313895 10.123482 3.780464 11.671821 11.503568 29 C 9.393288 8.695333 3.763727 10.681455 10.061742 30 C 10.435637 9.928695 4.269674 11.760293 11.305881 31 C 11.783413 11.148095 5.704807 13.093044 12.514807 32 H 2.751410 3.851870 4.310040 3.981767 4.822136 33 H 4.138313 4.472210 3.620816 5.461273 5.724144 34 H 2.923605 4.159668 4.700339 4.202388 5.157165 35 H 4.563385 3.834227 4.110413 5.585215 4.990103 36 H 3.374203 3.007342 5.356598 4.161283 3.855835 37 H 4.556238 4.632459 4.321513 5.524827 5.586080 38 H 3.997422 2.871698 4.913506 5.045308 4.186116 39 H 3.350879 1.082974 6.587723 3.866006 2.145302 40 H 2.151569 3.865455 8.647696 1.082442 3.410000 41 H 3.839308 2.163299 8.902249 3.399921 1.083117 42 H 3.414547 4.632627 7.091812 4.060805 5.146057 43 H 7.573222 8.317964 2.212406 8.918451 9.575400 44 H 5.569849 4.710395 8.037839 6.064792 5.264527 45 H 9.262245 9.535608 2.740303 10.628135 10.875713 46 H 7.297647 6.559059 2.673466 8.561864 7.928763 47 H 11.253152 11.158429 4.654719 12.618742 12.536235 48 H 9.718711 8.766113 4.630887 10.953017 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793262 8.844623 0.000000 24 C 7.844332 2.537825 9.783698 0.000000 25 C 2.091393 7.716378 5.337599 8.016594 0.000000 26 C 8.970025 3.031376 11.090908 1.400558 9.219888 27 C 7.913551 3.763518 9.722091 1.400302 7.724046 28 C 10.000743 4.411472 12.189548 2.421720 10.039204 29 C 9.061561 4.946480 10.952493 2.422072 8.679588 30 C 10.042903 5.207788 12.128155 2.794147 9.795142 31 C 11.275041 6.618962 13.399872 4.229302 10.875913 32 H 4.832785 4.220996 4.847040 5.694017 5.970490 33 H 3.238780 3.841947 6.110400 4.619044 3.884620 34 H 2.644441 4.520557 5.145938 5.959143 4.136297 35 H 6.343652 4.880916 5.734590 4.919083 6.513714 36 H 6.019722 5.791726 4.337008 6.413589 6.495813 37 H 6.910551 4.656843 5.955428 5.393349 7.551924 38 H 3.704337 5.656413 5.086932 5.589531 3.183997 39 H 4.594703 7.261940 3.369082 7.390187 4.181223 40 H 4.723373 8.516587 2.161418 9.974084 6.027755 41 H 5.582908 9.420937 2.144300 9.812200 5.307562 42 H 1.080323 6.936737 4.875438 8.215163 3.150750 43 H 7.627747 1.079889 9.814910 2.942626 8.520998 44 H 3.135670 8.553263 5.900976 8.606421 1.080418 45 H 9.185463 2.744339 11.344480 2.162238 9.660092 46 H 7.223784 4.025718 8.807944 2.146646 6.915087 47 H 10.900813 5.074520 13.184995 3.404343 11.001708 48 H 9.329046 5.884780 11.093802 3.405026 8.709197 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073709 7.528158 8.391179 33 H 5.758962 4.830538 6.833911 6.069277 6.967623 34 H 7.025219 6.364689 8.232667 7.674885 8.519513 35 H 6.212854 4.763047 7.164323 5.943640 7.049479 36 H 7.669951 6.423691 8.739159 7.662429 8.737013 37 H 6.492282 5.654836 7.606786 6.901451 7.786369 38 H 6.948996 5.179128 7.790944 6.255682 7.490810 39 H 8.783231 6.971783 9.664334 8.044705 9.337175 40 H 11.151333 10.208028 12.382162 11.535925 12.559342 41 H 11.193952 9.449607 12.122885 10.524898 11.819759 42 H 9.272517 8.450339 10.385387 9.655930 10.560208 43 H 2.929250 4.299339 4.257650 5.300001 5.282693 44 H 9.813495 8.163317 10.525544 8.999785 10.154614 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282096 3.310853 0.000000 34 H 9.883872 2.593215 1.778188 0.000000 35 H 8.298815 3.058448 4.284857 4.731617 0.000000 36 H 10.024741 2.492397 4.744208 4.530216 1.775857 37 H 9.105243 2.474201 4.898342 4.856633 1.774408 38 H 8.657931 4.034869 2.573320 3.479223 3.482206 39 H 10.487594 4.308081 4.508497 4.616916 3.521164 40 H 13.918812 4.511535 6.141418 4.677862 6.460460 41 H 12.965114 5.798287 6.571212 6.156888 5.546325 42 H 11.840563 4.756640 3.631761 2.540475 6.742605 43 H 6.622568 5.156267 4.672188 5.294765 5.939022 44 H 11.140241 6.907509 4.774930 5.187968 7.120484 45 H 4.583583 6.827940 6.013156 7.077840 6.645028 46 H 4.597191 5.590497 4.285782 5.829818 3.961696 47 H 2.675920 8.947401 7.748272 9.090548 8.164330 48 H 2.675821 8.060432 6.520209 8.177997 6.189004 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816086 0.000000 39 H 3.154558 4.693013 2.392686 0.000000 40 H 4.968631 6.177917 6.022876 4.948371 0.000000 41 H 4.521347 6.287880 4.732904 2.493788 4.298142 42 H 6.245729 7.042982 4.521807 5.253115 4.320189 43 H 6.830259 5.623419 6.644892 8.319733 9.356422 44 H 7.183587 8.308027 3.707794 4.555656 6.826770 45 H 7.949683 6.654856 7.500683 9.294881 11.201962 46 H 5.632524 5.100716 4.220725 5.945020 9.441385 47 H 9.706961 8.492626 8.837129 10.725130 13.291812 48 H 7.933007 7.349265 6.311273 8.010013 11.864777 41 42 43 44 45 41 H 0.000000 42 H 6.040853 0.000000 43 H 10.464135 7.607845 0.000000 44 H 5.538026 4.166697 9.360868 0.000000 45 H 11.637429 9.366080 2.294996 10.335441 0.000000 46 H 8.426556 7.829827 4.766134 7.324240 4.295011 47 H 13.175864 11.238849 4.714293 11.498328 2.454709 48 H 10.460486 10.016953 6.315936 8.906203 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833843 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554472971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133327737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3339 2794. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 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 0.000000499 -0.000003525 -0.000002368 2 9 0.000000421 -0.000002318 -0.000000305 3 9 -0.000000461 0.000002051 0.000000440 4 8 -0.000000431 0.000001801 0.000000590 5 7 -0.000000037 -0.000000899 0.000003217 6 7 0.000000006 -0.000000544 -0.000001490 7 7 -0.000000131 0.000000515 0.000004172 8 7 0.000000419 -0.000000745 0.000005674 9 7 -0.000000528 0.000001886 -0.000000534 10 6 0.000000017 0.000000135 0.000000315 11 6 0.000000025 -0.000000285 -0.000001839 12 6 0.000000362 -0.000001419 0.000001401 13 6 -0.000000096 0.000000674 0.000000478 14 6 -0.000000291 0.000001181 -0.000003087 15 6 0.000000223 -0.000001246 -0.000001979 16 6 0.000000426 -0.000000491 -0.000000029 17 6 -0.000000562 0.000002504 0.000000404 18 6 0.000000519 -0.000001413 -0.000001662 19 6 -0.000000387 -0.000000162 -0.000000297 20 6 -0.000000441 0.000002919 0.000000684 21 6 0.000000534 -0.000001729 0.000004414 22 6 0.000000558 -0.000003336 -0.000002398 23 6 -0.000000046 0.000001568 0.000000740 24 6 0.000000062 -0.000000887 -0.000001646 25 6 0.000000131 0.000000612 0.000005699 26 6 0.000000107 -0.000001766 -0.000002270 27 6 -0.000000185 0.000000869 -0.000000631 28 6 0.000000057 -0.000001108 -0.000001933 29 6 -0.000000319 0.000001605 -0.000000550 30 6 -0.000000194 0.000000569 -0.000000972 31 6 0.000000079 0.000001509 -0.000001004 32 1 0.000000166 -0.000001488 -0.000002122 33 1 0.000000314 -0.000001478 0.000001649 34 1 0.000000428 -0.000002620 0.000001133 35 1 -0.000000463 0.000002212 -0.000002757 36 1 -0.000000423 0.000001740 -0.000003125 37 1 -0.000000190 0.000000693 -0.000004549 38 1 -0.000000202 0.000001863 0.000001962 39 1 -0.000000589 0.000003450 0.000000822 40 1 0.000000287 -0.000001174 -0.000000132 41 1 -0.000000722 0.000004299 0.000001025 42 1 0.000000501 -0.000002932 0.000003896 43 1 0.000000752 -0.000004420 -0.000002392 44 1 -0.000000193 0.000001682 0.000006714 45 1 0.000000508 -0.000003189 -0.000002620 46 1 -0.000000317 0.000001713 -0.000000498 47 1 0.000000313 -0.000001894 -0.000002221 48 1 -0.000000510 0.000003017 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006714 RMS 0.000001852 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 0.000000074 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= 3.00D-11 DEPred=-2.04D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00315 0.00467 0.00499 0.00638 0.00734 Eigenvalues --- 0.00862 0.00948 0.01392 0.01540 0.01702 Eigenvalues --- 0.01787 0.01877 0.01967 0.02101 0.02109 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02328 0.02447 0.02504 Eigenvalues --- 0.02530 0.02723 0.03264 0.03766 0.03980 Eigenvalues --- 0.05048 0.05338 0.05411 0.05582 0.05622 Eigenvalues --- 0.05699 0.06099 0.06460 0.06579 0.07330 Eigenvalues --- 0.07894 0.08186 0.08693 0.09349 0.12306 Eigenvalues --- 0.14674 0.15439 0.15783 0.15943 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16025 Eigenvalues --- 0.16053 0.16133 0.16211 0.16631 0.17187 Eigenvalues --- 0.18067 0.19918 0.21965 0.22021 0.22297 Eigenvalues --- 0.22840 0.23113 0.23392 0.24100 0.24299 Eigenvalues --- 0.24583 0.24865 0.24958 0.25048 0.25475 Eigenvalues --- 0.25621 0.25881 0.26234 0.26990 0.28080 Eigenvalues --- 0.29040 0.29233 0.29973 0.31369 0.32371 Eigenvalues --- 0.32672 0.33141 0.34148 0.34514 0.34540 Eigenvalues --- 0.34644 0.34683 0.34814 0.35183 0.35236 Eigenvalues --- 0.35490 0.35499 0.35541 0.35636 0.35700 Eigenvalues --- 0.35814 0.35970 0.36041 0.36092 0.36309 Eigenvalues --- 0.36675 0.40990 0.41882 0.42347 0.42721 Eigenvalues --- 0.43129 0.43579 0.44849 0.45991 0.46528 Eigenvalues --- 0.46894 0.47284 0.47649 0.47809 0.48117 Eigenvalues --- 0.48661 0.49054 0.50381 0.50573 0.52354 Eigenvalues --- 0.53475 0.53610 0.55639 0.56691 0.62264 Eigenvalues --- 0.64943 0.66360 1.29583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.51334437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15164806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 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0.02392 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.188669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700270 2.596328 2 9 0 -3.549661 -1.002004 1.765914 3 9 0 -6.991689 -0.957356 -1.399733 4 8 0 -0.814812 0.237189 -1.265034 5 7 0 -2.120116 2.019275 0.700929 6 7 0 1.556025 -1.052319 0.249754 7 7 0 -1.849533 2.725937 -0.421271 8 7 0 -3.659730 3.572199 0.623200 9 7 0 8.633991 0.988751 -1.670968 10 6 0 -1.514324 -0.222076 -0.134160 11 6 0 -0.878578 -1.580386 0.289266 12 6 0 -1.368064 0.817732 1.004620 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819054 -2.561669 -0.885893 15 6 0 0.489752 -1.407739 0.898003 16 6 0 -3.943013 -0.807274 0.486955 17 6 0 -3.470917 -0.246525 -1.766913 18 6 0 2.659373 -0.983854 1.074636 19 6 0 -5.286035 -0.989786 0.207517 20 6 0 -4.810010 -0.418960 -2.100420 21 6 0 -3.204867 2.529817 1.300454 22 6 0 2.418029 -1.299650 2.383134 23 6 0 -5.695232 -0.787694 -1.101146 24 6 0 3.954498 -0.573914 0.498162 25 6 0 -2.799917 3.644696 -0.422039 26 6 0 5.152635 -0.726698 1.207164 27 6 0 3.991155 -0.017122 -0.786161 28 6 0 6.358193 -0.324409 0.655392 29 6 0 5.191289 0.386669 -1.349556 30 6 0 6.380417 0.235362 -0.627556 31 6 0 7.626707 0.651725 -1.204684 32 1 0 -1.529840 -1.997154 1.062295 33 1 0 -0.314041 1.082039 1.108798 34 1 0 -1.736539 0.429513 1.952993 35 1 0 -0.160764 -2.178916 -1.666568 36 1 0 -1.815330 -2.714735 -1.307432 37 1 0 -0.436292 -3.526743 -0.545868 38 1 0 -1.013353 1.183855 -1.365584 39 1 0 -2.758265 0.035217 -2.532146 40 1 0 -5.982868 -1.277180 0.984375 41 1 0 -5.163850 -0.271723 -3.113465 42 1 0 -3.614391 2.120750 2.212623 43 1 0 3.102979 -1.306419 3.217975 44 1 0 -2.867342 4.390610 -1.200736 45 1 0 5.153023 -1.174100 2.194800 46 1 0 3.064977 0.097298 -1.336591 47 1 0 7.281094 -0.447511 1.210431 48 1 0 5.211040 0.819420 -2.343303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755889 4.676631 0.000000 4 O 4.599498 4.266339 6.292765 0.000000 5 N 5.073817 3.507980 6.083201 2.957137 0.000000 6 N 2.560102 5.326285 8.705931 3.094880 4.811680 7 N 5.960361 4.644541 6.400454 2.824261 1.353484 8 N 7.159496 4.716062 5.975874 4.772973 2.188155 9 N 9.347889 12.814704 15.748739 9.487334 11.060682 10 C 3.850942 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106397 6.372677 2.392383 3.829940 12 C 3.663064 2.941152 6.368439 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920817 4.113497 6.398380 2.824425 5.019544 15 C 1.744963 4.151475 7.839285 3.014367 4.312155 16 C 5.234453 1.352176 3.588391 3.734436 3.370181 17 C 6.251619 3.613560 3.610532 2.746043 3.612306 18 C 2.534284 6.247424 9.963243 4.362908 5.657027 19 C 6.542920 2.333184 2.343834 4.864742 4.395560 20 C 7.400459 4.108158 2.353839 4.134006 4.585638 21 C 5.943231 3.579007 5.813038 4.189301 1.340436 22 C 1.715500 6.006902 10.147415 5.110995 5.868547 23 C 7.498078 3.587400 1.341171 4.989564 4.889581 24 C 3.981524 7.622523 11.116116 5.149083 6.608076 25 C 7.097758 5.190479 6.301247 4.032665 2.089301 26 C 4.705409 8.724561 12.423113 6.530794 7.790350 27 C 4.969010 8.021658 11.040080 4.836457 6.611050 28 C 6.079410 9.992896 13.521964 7.446841 8.796400 29 C 6.287239 9.382898 12.256992 6.008555 7.767015 30 C 6.759309 10.289132 13.447381 7.223413 8.786710 31 C 8.190313 11.682058 14.707980 8.451906 10.025074 32 H 2.775151 2.359042 6.080670 3.304545 4.075624 33 H 3.333975 3.904391 7.419086 2.568973 2.075253 34 H 3.346754 2.317683 6.385984 3.352949 2.059646 35 H 4.388156 4.965046 6.944418 2.535068 5.202779 36 H 4.787440 3.922602 5.467320 3.117160 5.151432 37 H 3.827433 4.627280 7.092536 3.850671 5.928582 38 H 5.212738 4.584443 6.350312 0.972474 2.488639 39 H 6.458870 4.491710 4.493266 2.328814 3.846621 40 H 6.949303 2.570413 2.608444 5.836263 5.086041 41 H 8.353302 5.191075 2.597684 4.752875 5.390973 42 H 5.823625 3.155207 5.824946 4.845570 2.127998 43 H 2.452358 6.816067 11.106187 6.150543 6.684047 44 H 8.043666 6.192484 6.756521 4.633349 3.130160 45 H 4.439002 8.714945 12.667347 7.041111 8.082564 46 H 4.898494 7.388332 10.112013 3.882969 5.893274 47 H 6.779918 10.859156 14.518444 8.493552 9.732799 48 H 7.108315 9.846478 12.367451 6.149191 8.028253 6 7 8 9 10 6 N 0.000000 7 N 5.130625 0.000000 8 N 6.980668 2.254748 0.000000 9 N 7.612669 10.699712 12.770003 0.000000 10 C 3.203707 2.980869 4.424124 10.335191 0.000000 11 C 2.491527 4.471246 5.864763 10.046489 1.558355 12 C 3.552071 2.430273 3.603374 10.355149 1.549003 13 C 4.652376 3.361871 4.203449 11.780958 1.536038 14 C 3.034607 5.407083 6.926120 10.128272 2.553861 15 C 1.297494 4.929505 6.487950 8.869690 2.547054 16 C 5.509603 4.206081 4.390739 12.886557 2.574251 17 C 5.475983 3.643511 4.508985 12.168151 2.548477 18 C 1.379310 6.027481 7.803363 6.864806 4.411490 19 C 6.842476 5.100149 4.861004 14.184866 3.864185 20 C 6.815487 4.634042 4.966951 13.524320 3.842718 21 C 6.049939 2.199939 1.323682 12.302959 3.533973 22 C 2.314203 6.502471 7.985702 7.765997 4.791799 23 C 7.380765 5.253307 5.111291 14.450159 4.328392 24 C 2.458302 6.739521 8.670775 5.389314 5.516488 25 C 6.441078 1.321873 1.355381 11.804580 4.085039 26 C 3.736077 7.975139 9.822388 4.831795 6.819248 27 C 2.841586 6.463061 8.567705 4.832245 5.547740 28 C 4.873932 8.822164 10.749110 3.509358 7.912673 29 C 4.224171 7.477102 9.611446 3.509702 6.842003 30 C 5.069768 8.601023 10.653798 2.595168 7.923360 31 C 6.470883 9.732174 11.800592 1.160012 9.244890 32 H 3.327988 4.960923 5.978873 10.940284 2.140712 33 H 2.964892 2.720523 4.198849 9.370330 2.164795 34 H 3.992221 3.305066 3.917076 10.999714 2.197761 35 H 2.808715 5.334819 7.110634 9.347826 2.830128 36 H 4.068721 5.512473 6.830423 11.092172 2.771375 37 H 3.274923 6.411614 7.883670 10.194389 3.500355 38 H 3.769813 1.992220 4.082004 9.654147 1.934947 39 H 5.247361 3.538583 4.824841 11.464482 2.713655 40 H 7.577938 5.923280 5.389239 15.027903 4.725701 41 H 7.554952 5.217142 5.567834 13.930183 4.711450 42 H 6.376082 3.227751 2.152911 12.899092 3.925112 43 H 3.356780 7.350604 8.733155 7.730567 5.807934 44 H 7.162093 2.101104 2.150446 12.003100 4.923932 45 H 4.091018 8.431483 10.132221 5.633758 7.126284 46 H 2.472861 5.648006 7.819041 5.649815 4.745297 47 H 5.836532 9.803141 11.670670 3.492225 8.900457 48 H 4.856592 7.561792 9.750307 3.492463 7.155107 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836891 4.492095 17 C 3.567531 3.638135 1.394850 3.628838 4.912952 18 C 3.672840 4.412580 5.890421 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860070 5.831910 20 C 4.745068 4.797674 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456515 6.032864 5.414474 22 C 3.915445 4.551715 6.182255 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193306 6.529554 24 C 4.941178 5.524748 7.021466 5.352904 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160102 6.704163 8.326897 6.588558 4.722487 27 C 5.226341 5.711839 7.009547 5.442682 4.126748 28 C 7.354073 7.818024 9.424773 7.674228 5.972526 29 C 6.587740 6.982340 8.278103 6.710582 5.511431 30 C 7.538601 7.939906 9.404354 7.728034 6.302940 31 C 8.919309 9.263611 10.706123 9.042036 7.720027 32 H 1.093349 2.820120 2.635367 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746594 1.088989 2.863065 4.224716 3.073251 35 H 2.167668 4.191982 3.541140 1.090550 2.755887 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092471 2.726261 38 H 3.224550 2.424404 2.713398 3.781112 3.754932 39 H 3.755498 3.879911 2.130493 3.635176 4.939399 40 H 5.160319 5.068085 3.424301 5.640283 6.474513 41 H 5.626254 5.705570 3.422498 5.392882 7.024644 42 H 4.988225 2.864108 3.753012 6.272142 5.569780 43 H 4.950271 5.422285 7.181830 5.813754 3.495924 44 H 6.467464 4.458351 4.880812 7.254571 7.021086 45 H 6.338481 6.921597 8.607568 6.861613 4.845861 46 H 4.583629 5.064795 6.148618 4.728523 3.726974 47 H 8.289282 8.743634 10.415970 8.629985 6.866001 48 H 7.054994 7.381951 8.513979 7.065256 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796949 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513234 4.145793 6.840043 4.232420 4.778883 22 C 6.655883 7.280910 1.367531 8.011362 8.551165 23 C 2.364894 2.384049 8.635505 1.385958 1.384967 24 C 7.900965 7.770104 1.475710 9.254451 9.142933 25 C 4.685400 4.171394 7.312138 5.296748 4.834329 26 C 9.124473 9.134624 2.509990 10.489726 10.501862 27 C 8.074415 7.529742 2.484105 9.380817 8.907820 28 C 10.313892 10.123489 3.780463 11.671820 11.503574 29 C 9.393281 8.695339 3.763727 10.681452 10.061749 30 C 10.435633 9.928702 4.269674 11.760291 11.305889 31 C 11.783409 11.148103 5.704807 13.093043 12.514816 32 H 2.751405 3.851869 4.310040 3.981763 4.822134 33 H 4.138312 4.472210 3.620811 5.461272 5.724143 34 H 2.923600 4.159663 4.700336 4.202383 5.157159 35 H 4.563383 3.834229 4.110420 5.585215 4.990106 36 H 3.374206 3.007349 5.356601 4.161287 3.855842 37 H 4.556241 4.632465 4.321512 5.524830 5.586086 38 H 3.997425 2.871702 4.913507 5.045312 4.186121 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414564 4.632633 7.091805 4.060823 5.146064 43 H 7.573216 8.317968 2.212405 8.918445 9.575401 44 H 5.569863 4.710402 8.037833 6.064809 5.264538 45 H 9.262244 9.535612 2.740301 10.628133 10.875715 46 H 7.297636 6.559062 2.673466 8.561859 7.928769 47 H 11.253151 11.158436 4.654718 12.618741 12.536241 48 H 9.718702 8.766119 4.630887 10.953013 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793274 8.844620 0.000000 24 C 7.844318 2.537824 9.783699 0.000000 25 C 2.091393 7.716380 5.337613 8.016580 0.000000 26 C 8.970030 3.031378 11.090908 1.400558 9.219896 27 C 7.913507 3.763514 9.722093 1.400302 7.723999 28 C 10.000742 4.411472 12.189550 2.421720 10.039205 29 C 9.061516 4.946476 10.952496 2.422072 8.679539 30 C 10.042879 5.207787 12.128159 2.794146 9.795118 31 C 11.275014 6.618960 13.399877 4.229302 10.875886 32 H 4.832794 4.220995 4.847036 5.694016 5.970495 33 H 3.238776 3.841950 6.110398 4.619034 3.884618 34 H 2.644442 4.520559 5.145932 5.959135 4.136297 35 H 6.343654 4.880919 5.734591 4.919092 6.513711 36 H 6.019735 5.791725 4.337012 6.413595 6.495821 37 H 6.910560 4.656838 5.955433 5.393351 7.551927 38 H 3.704336 5.656418 5.086937 5.589529 3.183995 39 H 4.594705 7.261947 3.369083 7.390196 4.181223 40 H 4.723391 8.516578 2.161418 9.974078 6.027772 41 H 5.582913 9.420941 2.144300 9.812208 5.307569 42 H 1.080323 6.936736 4.875450 8.215149 3.150750 43 H 7.627746 1.079889 9.814907 2.942624 8.520999 44 H 3.135670 8.553264 5.900993 8.606407 1.080418 45 H 9.185488 2.744345 11.344479 2.162237 9.660119 46 H 7.223718 4.025713 8.807946 2.146646 6.915014 47 H 10.900824 5.074523 13.184997 3.404342 11.001722 48 H 9.328983 5.884776 11.093806 3.405026 8.709126 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528161 8.391180 33 H 5.758972 4.830501 6.833914 6.069242 6.967608 34 H 7.025226 6.364662 8.232670 7.674859 8.519501 35 H 6.212849 4.763077 7.164322 5.943668 7.049492 36 H 7.669943 6.423715 8.739155 7.662453 8.737023 37 H 6.492264 5.654862 7.606774 6.901476 7.786375 38 H 6.949004 5.179110 7.790950 6.255664 7.490805 39 H 8.783240 6.971792 9.664344 8.044715 9.337186 40 H 11.151328 10.208021 12.382157 11.535918 12.559337 41 H 11.193959 9.449618 12.122893 10.524911 11.819771 42 H 9.272522 8.450298 10.385385 9.655887 10.560185 43 H 2.929254 4.299331 4.257652 5.299993 5.282689 44 H 9.813504 8.163269 10.525546 8.999734 10.154589 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282080 3.310855 0.000000 34 H 9.883859 2.593218 1.778188 0.000000 35 H 8.298829 3.058448 4.284854 4.731616 0.000000 36 H 10.024753 2.492395 4.744210 4.530218 1.775857 37 H 9.105250 2.474203 4.898340 4.856636 1.774408 38 H 8.657926 4.034870 2.573318 3.479221 3.482202 39 H 10.487606 4.308081 4.508497 4.616911 3.521167 40 H 13.918807 4.511529 6.141417 4.677856 6.460459 41 H 12.965128 5.798285 6.571211 6.156882 5.546329 42 H 11.840537 4.756652 3.631757 2.540476 6.742610 43 H 6.622565 5.156266 4.672193 5.294768 5.939026 44 H 11.140213 6.907514 4.774928 5.187968 7.120480 45 H 4.583584 6.827932 6.013182 7.077860 6.645010 46 H 4.597191 5.590504 4.285721 5.829776 3.961747 47 H 2.675920 8.947396 7.748285 9.090559 8.164321 48 H 2.675821 8.060438 6.520160 8.177960 6.189044 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816085 0.000000 39 H 3.154565 4.693018 2.392689 0.000000 40 H 4.968633 6.177920 6.022880 4.948371 0.000000 41 H 4.521354 6.287887 4.732909 2.493789 4.298143 42 H 6.245744 7.042994 4.521807 5.253117 4.320209 43 H 6.830258 5.623414 6.644897 8.319739 9.356412 44 H 7.183595 8.308029 3.707793 4.555656 6.826790 45 H 7.949663 6.654820 7.500698 9.294889 11.201957 46 H 5.632564 5.100765 4.220690 5.945028 9.441376 47 H 9.706950 8.492603 8.837140 10.725140 13.291807 48 H 7.933042 7.349304 6.311245 8.010023 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464138 7.607843 0.000000 44 H 5.538035 4.166697 9.360869 0.000000 45 H 11.637433 9.366104 2.295011 10.335469 0.000000 46 H 8.426568 7.829767 4.766124 7.324166 4.295011 47 H 13.175872 11.238859 4.714298 11.498343 2.454710 48 H 10.460501 10.016894 6.315927 8.906128 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553223790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132078901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3111 648. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000633 -0.000003519 -0.000002344 2 9 0.000000388 -0.000002299 -0.000000383 3 9 -0.000000342 0.000002046 0.000000512 4 8 -0.000000235 0.000001647 0.000000659 5 7 0.000000217 -0.000000904 0.000003544 6 7 -0.000000123 -0.000000423 -0.000001759 7 7 0.000000131 0.000000636 0.000004259 8 7 0.000000193 -0.000000893 0.000005835 9 7 -0.000000178 0.000002015 -0.000000708 10 6 -0.000000077 0.000000178 0.000000123 11 6 0.000000031 -0.000000441 -0.000001764 12 6 0.000000261 -0.000001322 0.000001587 13 6 -0.000000186 0.000000679 0.000000148 14 6 -0.000000274 0.000001196 -0.000003140 15 6 0.000000275 -0.000001215 -0.000001926 16 6 0.000000039 -0.000000570 -0.000000142 17 6 -0.000000312 0.000002415 0.000000785 18 6 0.000000023 -0.000001604 -0.000001893 19 6 0.000000196 -0.000000168 0.000000217 20 6 -0.000000488 0.000002941 0.000000689 21 6 0.000000380 -0.000001694 0.000004187 22 6 0.000000508 -0.000003344 -0.000001990 23 6 -0.000000381 0.000001617 0.000000323 24 6 0.000000157 -0.000000780 -0.000001583 25 6 -0.000000084 0.000000718 0.000005651 26 6 0.000000516 -0.000001762 -0.000001936 27 6 -0.000000144 0.000000940 -0.000001113 28 6 0.000000197 -0.000000905 -0.000002057 29 6 0.000000021 0.000001537 -0.000000506 30 6 0.000000055 0.000000693 -0.000001220 31 6 -0.000000934 0.000001132 -0.000000490 32 1 0.000000234 -0.000001397 -0.000002231 33 1 0.000000303 -0.000001524 0.000001651 34 1 0.000000511 -0.000002588 0.000001088 35 1 -0.000000455 0.000002202 -0.000002765 36 1 -0.000000358 0.000001789 -0.000003084 37 1 -0.000000237 0.000000717 -0.000004506 38 1 -0.000000301 0.000001811 0.000001932 39 1 -0.000000607 0.000003449 0.000000838 40 1 0.000000173 -0.000001191 -0.000000180 41 1 -0.000000763 0.000004301 0.000000962 42 1 0.000000644 -0.000002879 0.000003752 43 1 0.000000751 -0.000004455 -0.000002367 44 1 -0.000000127 0.000001658 0.000006693 45 1 0.000000459 -0.000003056 -0.000002653 46 1 -0.000000337 0.000001581 -0.000000499 47 1 0.000000206 -0.000001802 -0.000002184 48 1 -0.000000559 0.000002839 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000130 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 92 177 DE= -2.68D-11 DEPred=-2.19D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00316 0.00475 0.00579 0.00675 0.00736 Eigenvalues --- 0.00902 0.00961 0.01374 0.01540 0.01708 Eigenvalues --- 0.01799 0.01878 0.01967 0.02101 0.02108 Eigenvalues --- 0.02150 0.02167 0.02190 0.02201 0.02204 Eigenvalues --- 0.02212 0.02228 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02329 0.02466 0.02504 Eigenvalues --- 0.02535 0.02725 0.03263 0.03813 0.03986 Eigenvalues --- 0.05047 0.05339 0.05426 0.05590 0.05630 Eigenvalues --- 0.05698 0.06108 0.06463 0.06577 0.07351 Eigenvalues --- 0.07895 0.08192 0.08670 0.09348 0.12306 Eigenvalues --- 0.14670 0.15436 0.15743 0.15937 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16025 Eigenvalues --- 0.16053 0.16132 0.16197 0.16599 0.17186 Eigenvalues --- 0.18064 0.19908 0.21983 0.22152 0.22289 Eigenvalues --- 0.22839 0.23134 0.23381 0.24099 0.24328 Eigenvalues --- 0.24570 0.24850 0.24947 0.25042 0.25473 Eigenvalues --- 0.25639 0.25870 0.26239 0.26994 0.28052 Eigenvalues --- 0.29036 0.29233 0.29979 0.31332 0.32363 Eigenvalues --- 0.32673 0.33103 0.34089 0.34513 0.34540 Eigenvalues --- 0.34635 0.34678 0.34808 0.35181 0.35203 Eigenvalues --- 0.35490 0.35499 0.35535 0.35636 0.35695 Eigenvalues --- 0.35815 0.35901 0.36027 0.36083 0.36309 Eigenvalues --- 0.36616 0.41020 0.41827 0.42407 0.42721 Eigenvalues --- 0.43138 0.43579 0.44802 0.45993 0.46517 Eigenvalues --- 0.46891 0.47221 0.47638 0.47805 0.48109 Eigenvalues --- 0.48517 0.49048 0.50176 0.50502 0.52351 Eigenvalues --- 0.53280 0.53521 0.55519 0.56610 0.62132 Eigenvalues --- 0.64813 0.66123 1.29436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.64561290D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15907396D-03 Quartic linear search produced a step of -0.25833. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 -0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 -0.00000 0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.928472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700255 2.596333 2 9 0 -3.549666 -1.002022 1.765907 3 9 0 -6.991685 -0.957356 -1.399749 4 8 0 -0.814809 0.237193 -1.265027 5 7 0 -2.120121 2.019273 0.700937 6 7 0 1.556026 -1.052321 0.249754 7 7 0 -1.849531 2.725941 -0.421258 8 7 0 -3.659732 3.572199 0.623208 9 7 0 8.633991 0.988735 -1.670982 10 6 0 -1.514325 -0.222075 -0.134156 11 6 0 -0.878577 -1.580386 0.289269 12 6 0 -1.368071 0.817729 1.004629 13 6 0 -2.998790 -0.433055 -0.467718 14 6 0 -0.819053 -2.561668 -0.885891 15 6 0 0.489753 -1.407737 0.898006 16 6 0 -3.943014 -0.807284 0.486949 17 6 0 -3.470912 -0.246518 -1.766914 18 6 0 2.659373 -0.983848 1.074637 19 6 0 -5.286035 -0.989796 0.207505 20 6 0 -4.810004 -0.418952 -2.100426 21 6 0 -3.204874 2.529814 1.300460 22 6 0 2.418027 -1.299632 2.383138 23 6 0 -5.695229 -0.787695 -1.101157 24 6 0 3.954498 -0.573912 0.498160 25 6 0 -2.799915 3.644700 -0.422026 26 6 0 5.152635 -0.726685 1.207166 27 6 0 3.991157 -0.017136 -0.786170 28 6 0 6.358193 -0.324400 0.655391 29 6 0 5.191290 0.386650 -1.349568 30 6 0 6.380418 0.235355 -0.627564 31 6 0 7.626707 0.651712 -1.204695 32 1 0 -1.529839 -1.997155 1.062298 33 1 0 -0.314049 1.082035 1.108815 34 1 0 -1.736552 0.429507 1.952997 35 1 0 -0.160771 -2.178909 -1.666570 36 1 0 -1.815330 -2.714741 -1.307424 37 1 0 -0.436281 -3.526739 -0.545868 38 1 0 -1.013349 1.183860 -1.365573 39 1 0 -2.758259 0.035231 -2.532143 40 1 0 -5.982870 -1.277196 0.984360 41 1 0 -5.163842 -0.271707 -3.113471 42 1 0 -3.614403 2.120743 2.212625 43 1 0 3.102976 -1.306393 3.217980 44 1 0 -2.867334 4.390618 -1.200719 45 1 0 5.153022 -1.174075 2.194808 46 1 0 3.064979 0.097275 -1.336603 47 1 0 7.281093 -0.447492 1.210433 48 1 0 5.211043 0.819388 -2.343321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599490 4.266339 6.292765 0.000000 5 N 5.073806 3.507989 6.083201 2.957137 0.000000 6 N 2.560102 5.326287 8.705931 3.094878 4.811686 7 N 5.960347 4.644551 6.400458 2.824263 1.353484 8 N 7.159486 4.716077 5.975880 4.772975 2.188156 9 N 9.347889 12.814710 15.748733 9.487331 11.060693 10 C 3.850937 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106393 6.372679 2.392383 3.829941 12 C 3.663054 2.941155 6.368437 2.407167 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855123 14 C 3.920822 4.113487 6.398379 2.824427 5.019545 15 C 1.744963 4.151476 7.839287 3.014364 4.312155 16 C 5.234454 1.352176 3.588391 3.734436 3.370186 17 C 6.251618 3.613560 3.610532 2.746043 3.612303 18 C 2.534284 6.247427 9.963243 4.362902 5.657027 19 C 6.542923 2.333184 2.343834 4.864742 4.395564 20 C 7.400461 4.108158 2.353839 4.134006 4.585636 21 C 5.943222 3.579021 5.813039 4.189301 1.340436 22 C 1.715500 6.006905 10.147417 5.110986 5.868537 23 C 7.498081 3.587400 1.341171 4.989563 4.889582 24 C 3.981525 7.622528 11.116115 5.149079 6.608080 25 C 7.097744 5.190492 6.301254 4.032666 2.089301 26 C 4.705410 8.724565 12.423113 6.530788 7.790349 27 C 4.969010 8.021664 11.040077 4.836455 6.611064 28 C 6.079411 9.992902 13.521963 7.446835 8.796402 29 C 6.287239 9.382905 12.256988 6.008554 7.767031 30 C 6.759310 10.289138 13.447377 7.223410 8.786720 31 C 8.190313 11.682064 14.707975 8.451903 10.025084 32 H 2.775152 2.359036 6.080675 3.304545 4.075624 33 H 3.333956 3.904393 7.419086 2.568977 2.075253 34 H 3.346750 2.317684 6.385978 3.352950 2.059645 35 H 4.388165 4.965035 6.944406 2.535065 5.202776 36 H 4.787442 3.922587 5.467318 3.117171 5.151437 37 H 3.827439 4.627274 7.092543 3.850670 5.928583 38 H 5.212726 4.584446 6.350313 0.972474 2.488638 39 H 6.458868 4.491710 4.493266 2.328813 3.846616 40 H 6.949307 2.570413 2.608444 5.836263 5.086047 41 H 8.353303 5.191075 2.597684 4.752874 5.390968 42 H 5.823619 3.155220 5.824945 4.845570 2.127998 43 H 2.452357 6.816069 11.106189 6.150533 6.684034 44 H 8.043652 6.192497 6.756531 4.633350 3.130160 45 H 4.439003 8.714949 12.667349 7.041104 8.082558 46 H 4.898495 7.388339 10.112009 3.882971 5.893294 47 H 6.779919 10.859161 14.518443 8.493546 9.732797 48 H 7.108315 9.846486 12.367445 6.149192 8.028274 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980673 2.254749 0.000000 9 N 7.612669 10.699716 12.770013 0.000000 10 C 3.203709 2.980871 4.424127 10.335193 0.000000 11 C 2.491527 4.471247 5.864766 10.046488 1.558355 12 C 3.552079 2.430273 3.603374 10.355162 1.549004 13 C 4.652377 3.361876 4.203455 11.780956 1.536038 14 C 3.034604 5.407086 6.926123 10.128266 2.553861 15 C 1.297494 4.929503 6.487951 8.869690 2.547053 16 C 5.509605 4.206089 4.390751 12.886559 2.574251 17 C 5.475982 3.643512 4.508984 12.168144 2.548477 18 C 1.379310 6.027475 7.803362 6.864806 4.411489 19 C 6.842477 5.100157 4.861015 14.184866 3.864185 20 C 6.815486 4.634044 4.966951 13.524312 3.842718 21 C 6.049946 2.199939 1.323682 12.302972 3.533975 22 C 2.314203 6.502456 7.985691 7.765998 4.791794 23 C 7.380765 5.253312 5.111297 14.450154 4.328392 24 C 2.458302 6.739519 8.670778 5.389313 5.516488 25 C 6.441081 1.321873 1.355381 11.804585 4.085042 26 C 3.736077 7.975132 9.822384 4.831795 6.819247 27 C 2.841585 6.463069 8.567717 4.832244 5.547743 28 C 4.873933 8.822159 10.749110 3.509358 7.912673 29 C 4.224170 7.477113 9.611461 3.509701 6.842006 30 C 5.069768 8.601026 10.653806 2.595168 7.923361 31 C 6.470882 9.732178 11.800601 1.160012 9.244892 32 H 3.327988 4.960924 5.978875 10.940283 2.140712 33 H 2.964902 2.720524 4.198849 9.370346 2.164796 34 H 3.992233 3.305066 3.917075 10.999733 2.197761 35 H 2.808717 5.334817 7.110631 9.347824 2.830124 36 H 4.068720 5.512484 6.830430 11.092169 2.771379 37 H 3.274912 6.411615 7.883674 10.194372 3.500356 38 H 3.769811 1.992221 4.082005 9.654145 1.934947 39 H 5.247360 3.538579 4.824836 11.464473 2.713655 40 H 7.577940 5.923289 5.389252 15.027904 4.725701 41 H 7.554950 5.217141 5.567831 13.930172 4.711450 42 H 6.376091 3.227751 2.152911 12.899108 3.925113 43 H 3.356780 7.350585 8.733140 7.730568 5.807928 44 H 7.162094 2.101104 2.150446 12.003101 4.923935 45 H 4.091019 8.431469 10.132211 5.633757 7.126282 46 H 2.472861 5.648022 7.819061 5.649814 4.745302 47 H 5.836532 9.803132 11.670665 3.492225 8.900455 48 H 4.856591 7.561810 9.750329 3.492462 7.155112 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166628 3.088525 1.393913 3.836885 4.492096 17 C 3.567534 3.638133 1.394850 3.628840 4.912952 18 C 3.672840 4.412583 5.890420 4.293325 2.217687 19 C 4.447603 4.387823 2.448954 4.860065 5.831911 20 C 4.745071 4.797672 2.438531 4.689778 6.168932 21 C 4.829897 2.528359 3.456519 6.032866 5.414476 22 C 3.915445 4.551708 6.182253 4.770532 2.436298 23 C 5.075606 5.073067 2.792453 5.193305 6.529556 24 C 4.941178 5.524755 7.021466 5.352902 3.586029 25 C 5.612397 3.475239 4.082858 6.531309 6.171833 26 C 6.160102 6.704166 8.326896 6.588559 4.722487 27 C 5.226339 5.711854 7.009548 5.442674 4.126748 28 C 7.354073 7.818029 9.424772 7.674229 5.972527 29 C 6.587739 6.982356 8.278104 6.710574 5.511431 30 C 7.538601 7.939918 9.404354 7.728030 6.302940 31 C 8.919307 9.263622 10.706122 9.042030 7.720026 32 H 1.093349 2.820118 2.635369 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184550 2.624786 34 H 2.746595 1.088989 2.863061 4.224716 3.073257 35 H 2.167668 4.191982 3.541131 1.090550 2.755891 36 H 2.171105 4.245464 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092470 2.726257 38 H 3.224550 2.424404 2.713399 3.781115 3.754927 39 H 3.755502 3.879907 2.130493 3.635183 4.939399 40 H 5.160318 5.068086 3.424301 5.640276 6.474515 41 H 5.626258 5.705567 3.422498 5.392887 7.024646 42 H 4.988226 2.864107 3.753013 6.272142 5.569784 43 H 4.950271 5.422276 7.181827 5.813758 3.495924 44 H 6.467466 4.458351 4.880820 7.254575 7.021083 45 H 6.338482 6.921594 8.607567 6.861618 4.845862 46 H 4.583627 5.064815 6.148619 4.728512 3.726973 47 H 8.289282 8.743636 10.415968 8.629987 6.866002 48 H 7.054992 7.381971 8.513980 7.065245 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796946 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513243 4.145791 6.840045 4.232427 4.778881 22 C 6.655883 7.280906 1.367531 8.011364 8.551163 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900967 7.770101 1.475710 9.254452 9.142930 25 C 4.685411 4.171395 7.312133 5.296759 4.834332 26 C 9.124475 9.134620 2.509990 10.489728 10.501860 27 C 8.074418 7.529738 2.484106 9.380818 8.907815 28 C 10.313894 10.123485 3.780464 11.671821 11.503569 29 C 9.393284 8.695334 3.763727 10.681453 10.061744 30 C 10.435635 9.928697 4.269674 11.760292 11.305883 31 C 11.783411 11.148097 5.704806 13.093043 12.514809 32 H 2.751405 3.851874 4.310040 3.981765 4.822139 33 H 4.138312 4.472210 3.620812 5.461272 5.724143 34 H 2.923597 4.159658 4.700346 4.202379 5.157154 35 H 4.563372 3.834220 4.110426 5.585202 4.990096 36 H 3.374196 3.007359 5.356601 4.161278 3.855849 37 H 4.556240 4.632472 4.321506 5.524832 5.586094 38 H 3.997427 2.871702 4.913499 5.045315 4.186121 39 H 3.350879 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163299 8.902252 3.399921 1.083116 42 H 3.414570 4.632629 7.091810 4.060827 5.146060 43 H 7.573217 8.317964 2.212405 8.918447 9.575399 44 H 5.569874 4.710405 8.037826 6.064822 5.264543 45 H 9.262245 9.535610 2.740302 10.628135 10.875714 46 H 7.297639 6.559058 2.673466 8.561859 7.928763 47 H 11.253153 11.158432 4.654719 12.618742 12.536237 48 H 9.718705 8.766113 4.630887 10.953013 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793276 8.844621 0.000000 24 C 7.844323 2.537825 9.783698 0.000000 25 C 2.091393 7.716365 5.337620 8.016578 0.000000 26 C 8.970031 3.031379 11.090908 1.400558 9.219887 27 C 7.913522 3.763515 9.722091 1.400302 7.724008 28 C 10.000745 4.411473 12.189548 2.421720 10.039199 29 C 9.061533 4.946477 10.952493 2.422072 8.679550 30 C 10.042890 5.207788 12.128156 2.794146 9.795121 31 C 11.275026 6.618961 13.399873 4.229301 10.875890 32 H 4.832795 4.220996 4.847040 5.694017 5.970497 33 H 3.238775 3.841937 6.110398 4.619042 3.884618 34 H 2.644440 4.520561 5.145927 5.959149 4.136296 35 H 6.343651 4.880929 5.734579 4.919096 6.513709 36 H 6.019738 5.791727 4.337011 6.413595 6.495832 37 H 6.910563 4.656840 5.955438 5.393341 7.551930 38 H 3.704336 5.656404 5.086939 5.589523 3.183996 39 H 4.594699 7.261942 3.369083 7.390190 4.181220 40 H 4.723401 8.516582 2.161418 9.974081 6.027785 41 H 5.582909 9.420939 2.144300 9.812203 5.307568 42 H 1.080323 6.936733 4.875449 8.215158 3.150750 43 H 7.627735 1.079889 9.814907 2.942625 8.520979 44 H 3.135670 8.553247 5.901002 8.606402 1.080418 45 H 9.185482 2.744345 11.344480 2.162237 9.660105 46 H 7.223740 4.025714 8.807943 2.146646 6.915031 47 H 10.900824 5.074523 13.184996 3.404342 11.001712 48 H 9.329006 5.884776 11.093802 3.405026 8.709145 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758973 4.830521 6.833920 6.069264 6.967622 34 H 7.025236 6.364682 8.232682 7.674880 8.519518 35 H 6.212857 4.763073 7.164328 5.943664 7.049493 36 H 7.669946 6.423711 8.739157 7.662450 8.737022 37 H 6.492258 5.654844 7.606766 6.901457 7.786360 38 H 6.948995 5.179109 7.790942 6.255665 7.490801 39 H 8.783234 6.971785 9.664337 8.044708 9.337178 40 H 11.151331 10.208023 12.382160 11.535921 12.559339 41 H 11.193955 9.449611 12.122887 10.524902 11.819762 42 H 9.272527 8.450316 10.385392 9.655907 10.560199 43 H 2.929255 4.299333 4.257653 5.299995 5.282691 44 H 9.813492 8.163274 10.525536 8.999742 10.154587 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282096 3.310849 0.000000 34 H 9.883877 2.593215 1.778188 0.000000 35 H 8.298828 3.058448 4.284858 4.731616 0.000000 36 H 10.024751 2.492391 4.744213 4.530215 1.775857 37 H 9.105234 2.474206 4.898338 4.856636 1.774408 38 H 8.657923 4.034869 2.573321 3.479221 3.482199 39 H 10.487597 4.308087 4.508496 4.616906 3.521162 40 H 13.918809 4.511529 6.141417 4.677853 6.460446 41 H 12.965118 5.798292 6.571211 6.156876 5.546320 42 H 11.840552 4.756653 3.631756 2.540474 6.742607 43 H 6.622566 5.156268 4.672176 5.294768 5.939037 44 H 11.140213 6.907517 4.774928 5.187967 7.120477 45 H 4.583583 6.827934 6.013175 7.077866 6.645023 46 H 4.597190 5.590502 4.285750 5.829799 3.961736 47 H 2.675920 8.947397 7.748287 9.090569 8.164330 48 H 2.675821 8.060436 6.520188 8.177984 6.189035 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980659 4.816084 0.000000 39 H 3.154584 4.693027 2.392686 0.000000 40 H 4.968621 6.177920 6.022883 4.948371 0.000000 41 H 4.521366 6.287897 4.732908 2.493789 4.298143 42 H 6.245744 7.042997 4.521806 5.253111 4.320216 43 H 6.830261 5.623418 6.644881 8.319733 9.356416 44 H 7.183608 8.308033 3.707794 4.555654 6.826804 45 H 7.949668 6.654822 7.500687 9.294884 11.201961 46 H 5.632558 5.100741 4.220695 5.945021 9.441378 47 H 9.706953 8.492598 8.837131 10.725134 13.291811 48 H 7.933036 7.349280 6.311250 8.010014 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040851 0.000000 43 H 10.464135 7.607837 0.000000 44 H 5.538037 4.166697 9.360847 0.000000 45 H 11.637430 9.366103 2.295012 10.335451 0.000000 46 H 8.426560 7.829789 4.766126 7.324180 4.295011 47 H 13.175866 11.238863 4.714299 11.498328 2.454710 48 H 10.460490 10.016919 6.315929 8.906144 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551455271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130310527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2977 209. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003437 -0.000002307 2 9 0.000000419 -0.000002300 -0.000000338 3 9 -0.000000304 0.000002047 0.000000522 4 8 -0.000000236 0.000001744 0.000000812 5 7 0.000000517 -0.000000766 0.000003321 6 7 0.000000117 -0.000000282 -0.000001679 7 7 -0.000000177 0.000000539 0.000004228 8 7 0.000000323 -0.000000722 0.000005821 9 7 -0.000000471 0.000001920 -0.000000541 10 6 -0.000000043 0.000000234 0.000000183 11 6 0.000000080 -0.000000528 -0.000001813 12 6 0.000000122 -0.000001446 0.000001482 13 6 -0.000000062 0.000000728 0.000000254 14 6 -0.000000324 0.000001202 -0.000003153 15 6 0.000000071 -0.000001186 -0.000001870 16 6 0.000000055 -0.000000544 0.000000041 17 6 -0.000000465 0.000002431 0.000000511 18 6 0.000000315 -0.000001514 -0.000001784 19 6 0.000000009 -0.000000158 0.000000002 20 6 -0.000000529 0.000002927 0.000000738 21 6 0.000000192 -0.000001813 0.000004252 22 6 0.000000631 -0.000003448 -0.000002351 23 6 -0.000000289 0.000001617 0.000000402 24 6 0.000000137 -0.000000838 -0.000001551 25 6 0.000000142 0.000000550 0.000005597 26 6 0.000000096 -0.000001705 -0.000002059 27 6 -0.000000190 0.000000733 -0.000000818 28 6 0.000000135 -0.000001221 -0.000001704 29 6 -0.000000542 0.000001709 -0.000000661 30 6 -0.000000184 0.000000592 -0.000001025 31 6 0.000000120 0.000001500 -0.000001024 32 1 0.000000231 -0.000001456 -0.000002146 33 1 0.000000307 -0.000001473 0.000001579 34 1 0.000000551 -0.000002644 0.000001159 35 1 -0.000000406 0.000002189 -0.000002763 36 1 -0.000000374 0.000001797 -0.000003119 37 1 -0.000000260 0.000000703 -0.000004517 38 1 -0.000000305 0.000001827 0.000001935 39 1 -0.000000629 0.000003420 0.000000808 40 1 0.000000204 -0.000001176 -0.000000175 41 1 -0.000000720 0.000004289 0.000000992 42 1 0.000000609 -0.000002889 0.000003894 43 1 0.000000765 -0.000004472 -0.000002404 44 1 -0.000000171 0.000001675 0.000006696 45 1 0.000000490 -0.000003188 -0.000002691 46 1 -0.000000306 0.000001724 -0.000000474 47 1 0.000000337 -0.000001908 -0.000002217 48 1 -0.000000516 0.000003019 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000073 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 92 178 DE= -7.28D-12 DEPred=-1.93D-11 R= 3.77D-01 Trust test= 3.77D-01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00281 0.00357 0.00484 0.00645 0.00732 Eigenvalues --- 0.00870 0.00946 0.01393 0.01541 0.01711 Eigenvalues --- 0.01805 0.01876 0.01968 0.02102 0.02110 Eigenvalues --- 0.02150 0.02167 0.02192 0.02200 0.02205 Eigenvalues --- 0.02212 0.02227 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02329 0.02466 0.02504 Eigenvalues --- 0.02536 0.02730 0.03263 0.03755 0.03982 Eigenvalues --- 0.05048 0.05346 0.05410 0.05589 0.05629 Eigenvalues --- 0.05700 0.06103 0.06465 0.06577 0.07345 Eigenvalues --- 0.07897 0.08189 0.08712 0.09351 0.12307 Eigenvalues --- 0.14671 0.15442 0.15802 0.15936 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16053 0.16135 0.16208 0.16654 0.17183 Eigenvalues --- 0.18065 0.19920 0.21974 0.22044 0.22298 Eigenvalues --- 0.22839 0.23115 0.23397 0.24103 0.24295 Eigenvalues --- 0.24610 0.24861 0.24971 0.25047 0.25476 Eigenvalues --- 0.25632 0.25890 0.26248 0.26999 0.28099 Eigenvalues --- 0.29039 0.29229 0.29979 0.31335 0.32368 Eigenvalues --- 0.32672 0.33116 0.34160 0.34515 0.34540 Eigenvalues --- 0.34640 0.34684 0.34805 0.35182 0.35240 Eigenvalues --- 0.35490 0.35500 0.35535 0.35636 0.35696 Eigenvalues --- 0.35811 0.35959 0.36029 0.36088 0.36318 Eigenvalues --- 0.36672 0.41009 0.41844 0.42407 0.42721 Eigenvalues --- 0.43131 0.43577 0.44787 0.45995 0.46527 Eigenvalues --- 0.46895 0.47300 0.47664 0.47819 0.48127 Eigenvalues --- 0.48689 0.49044 0.50395 0.50486 0.52360 Eigenvalues --- 0.53495 0.53757 0.55718 0.56745 0.62234 Eigenvalues --- 0.65012 0.66579 1.29622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.82018991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87610 0.12390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.345336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700261 2.596330 2 9 0 -3.549663 -1.002006 1.765912 3 9 0 -6.991687 -0.957358 -1.399739 4 8 0 -0.814811 0.237193 -1.265031 5 7 0 -2.120119 2.019274 0.700932 6 7 0 1.556026 -1.052319 0.249753 7 7 0 -1.849537 2.725938 -0.421266 8 7 0 -3.659733 3.572198 0.623207 9 7 0 8.633993 0.988743 -1.670971 10 6 0 -1.514325 -0.222074 -0.134159 11 6 0 -0.878577 -1.580385 0.289266 12 6 0 -1.368067 0.817731 1.004623 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819053 -2.561667 -0.885894 15 6 0 0.489752 -1.407737 0.898004 16 6 0 -3.943013 -0.807275 0.486953 17 6 0 -3.470915 -0.246524 -1.766914 18 6 0 2.659374 -0.983852 1.074636 19 6 0 -5.286035 -0.989788 0.207513 20 6 0 -4.810008 -0.418960 -2.100423 21 6 0 -3.204870 2.529815 1.300460 22 6 0 2.418028 -1.299643 2.383135 23 6 0 -5.695231 -0.787695 -1.101150 24 6 0 3.954498 -0.573914 0.498160 25 6 0 -2.799921 3.644697 -0.422033 26 6 0 5.152635 -0.726693 1.207166 27 6 0 3.991157 -0.017129 -0.786165 28 6 0 6.358194 -0.324406 0.655393 29 6 0 5.191291 0.386660 -1.349561 30 6 0 6.380419 0.235358 -0.627559 31 6 0 7.626708 0.651718 -1.204687 32 1 0 -1.529840 -1.997154 1.062295 33 1 0 -0.314044 1.082039 1.108803 34 1 0 -1.736542 0.429511 1.952995 35 1 0 -0.160765 -2.178911 -1.666570 36 1 0 -1.815329 -2.714734 -1.307432 37 1 0 -0.436287 -3.526740 -0.545871 38 1 0 -1.013353 1.183859 -1.365579 39 1 0 -2.758263 0.035219 -2.532146 40 1 0 -5.982869 -1.277183 0.984370 41 1 0 -5.163847 -0.271721 -3.113468 42 1 0 -3.614394 2.120747 2.212628 43 1 0 3.102978 -1.306408 3.217976 44 1 0 -2.867346 4.390612 -1.200728 45 1 0 5.153022 -1.174090 2.194804 46 1 0 3.064980 0.097286 -1.336598 47 1 0 7.281093 -0.447504 1.210433 48 1 0 5.211043 0.819405 -2.343311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599494 4.266339 6.292765 0.000000 5 N 5.073811 3.507979 6.083201 2.957137 0.000000 6 N 2.560102 5.326287 8.705931 3.094880 4.811683 7 N 5.960355 4.644539 6.400452 2.824261 1.353484 8 N 7.159489 4.716062 5.975877 4.772975 2.188155 9 N 9.347889 12.814708 15.748738 9.487335 11.060690 10 C 3.850939 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106398 6.372677 2.392383 3.829940 12 C 3.663058 2.941151 6.368438 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855121 14 C 3.920820 4.113496 6.398379 2.824425 5.019544 15 C 1.744963 4.151477 7.839286 3.014365 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370180 17 C 6.251617 3.613560 3.610532 2.746044 3.612307 18 C 2.534284 6.247426 9.963243 4.362906 5.657029 19 C 6.542921 2.333184 2.343834 4.864742 4.395559 20 C 7.400459 4.108158 2.353839 4.134007 4.585638 21 C 5.943224 3.579007 5.813040 4.189301 1.340436 22 C 1.715500 6.006904 10.147416 5.110991 5.868543 23 C 7.498078 3.587400 1.341171 4.989564 4.889581 24 C 3.981524 7.622526 11.116116 5.149083 6.608080 25 C 7.097751 5.190478 6.301247 4.032666 2.089301 26 C 4.705409 8.724563 12.423113 6.530792 7.790351 27 C 4.969010 8.021662 11.040080 4.836458 6.611059 28 C 6.079410 9.992899 13.521964 7.446840 8.796403 29 C 6.287239 9.382902 12.256992 6.008556 7.767025 30 C 6.759309 10.289135 13.447381 7.223414 8.786717 31 C 8.190313 11.682061 14.707980 8.451907 10.025081 32 H 2.775152 2.359043 6.080672 3.304545 4.075624 33 H 3.333968 3.904391 7.419086 2.568973 2.075253 34 H 3.346749 2.317682 6.385983 3.352949 2.059646 35 H 4.388160 4.965045 6.944414 2.535067 5.202778 36 H 4.787442 3.922601 5.467319 3.117163 5.151433 37 H 3.827437 4.627281 7.092537 3.850670 5.928582 38 H 5.212733 4.584443 6.350312 0.972474 2.488639 39 H 6.458868 4.491710 4.493266 2.328815 3.846622 40 H 6.949304 2.570413 2.608444 5.836263 5.086040 41 H 8.353301 5.191075 2.597685 4.752875 5.390973 42 H 5.823618 3.155207 5.824950 4.845571 2.127998 43 H 2.452358 6.816068 11.106187 6.150539 6.684042 44 H 8.043660 6.192483 6.756521 4.633350 3.130160 45 H 4.439002 8.714946 12.667347 7.041109 8.082563 46 H 4.898495 7.388336 10.112013 3.882972 5.893286 47 H 6.779918 10.859158 14.518444 8.493551 9.732800 48 H 7.108315 9.846483 12.367451 6.149193 8.028266 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980671 2.254748 0.000000 9 N 7.612669 10.699720 12.770012 0.000000 10 C 3.203708 2.980868 4.424125 10.335193 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552075 2.430273 3.603374 10.355156 1.549003 13 C 4.652377 3.361870 4.203451 11.780959 1.536038 14 C 3.034604 5.407083 6.926121 10.128269 2.553860 15 C 1.297494 4.929504 6.487950 8.869690 2.547053 16 C 5.509605 4.206079 4.390740 12.886559 2.574251 17 C 5.475983 3.643510 4.508988 12.168150 2.548477 18 C 1.379310 6.027482 7.803364 6.864806 4.411490 19 C 6.842477 5.100147 4.861006 14.184868 3.864185 20 C 6.815486 4.634041 4.966954 13.524319 3.842719 21 C 6.049943 2.199939 1.323682 12.302967 3.533974 22 C 2.314203 6.502467 7.985698 7.765997 4.791797 23 C 7.380765 5.253305 5.111294 14.450159 4.328392 24 C 2.458302 6.739525 8.670779 5.389313 5.516488 25 C 6.441081 1.321873 1.355381 11.804590 4.085040 26 C 3.736077 7.975141 9.822388 4.831795 6.819248 27 C 2.841586 6.463070 8.567714 4.832244 5.547742 28 C 4.873932 8.822167 10.749113 3.509358 7.912674 29 C 4.224171 7.477113 9.611457 3.509702 6.842006 30 C 5.069769 8.601030 10.653805 2.595168 7.923362 31 C 6.470883 9.732182 11.800600 1.160012 9.244892 32 H 3.327988 4.960923 5.978873 10.940284 2.140712 33 H 2.964897 2.720524 4.198848 9.370337 2.164795 34 H 3.992225 3.305066 3.917076 10.999721 2.197761 35 H 2.808714 5.334817 7.110633 9.347824 2.830127 36 H 4.068720 5.512474 6.830425 11.092170 2.771376 37 H 3.274918 6.411613 7.883671 10.194382 3.500355 38 H 3.769814 1.992220 4.082005 9.654150 1.934946 39 H 5.247360 3.538583 4.824844 11.464481 2.713656 40 H 7.577940 5.923278 5.389239 15.027905 4.725701 41 H 7.554950 5.217141 5.567837 13.930181 4.711450 42 H 6.376086 3.227751 2.152911 12.899099 3.925113 43 H 3.356780 7.350599 8.733149 7.730566 5.807932 44 H 7.162096 2.101104 2.150446 12.003110 4.923933 45 H 4.091019 8.431481 10.132217 5.633758 7.126283 46 H 2.472861 5.648019 7.819054 5.649815 4.745301 47 H 5.836532 9.803142 11.670670 3.492225 8.900456 48 H 4.856592 7.561807 9.750322 3.492463 7.155110 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836891 4.492096 17 C 3.567531 3.638136 1.394850 3.628837 4.912951 18 C 3.672840 4.412582 5.890421 4.293324 2.217687 19 C 4.447603 4.387823 2.448954 4.860069 5.831911 20 C 4.745068 4.797674 2.438531 4.689776 6.168930 21 C 4.829896 2.528359 3.456517 6.032865 5.414474 22 C 3.915445 4.551712 6.182254 4.770530 2.436298 23 C 5.075605 5.073069 2.792453 5.193306 6.529555 24 C 4.941178 5.524752 7.021467 5.352902 3.586028 25 C 5.612396 3.475239 4.082852 6.531306 6.171834 26 C 6.160102 6.704165 8.326897 6.588557 4.722487 27 C 5.226340 5.711847 7.009549 5.442677 4.126748 28 C 7.354073 7.818027 9.424773 7.674228 5.972526 29 C 6.587740 6.982348 8.278105 6.710578 5.511431 30 C 7.538601 7.939912 9.404355 7.728032 6.302940 31 C 8.919309 9.263617 10.706124 9.042033 7.720027 32 H 1.093349 2.820120 2.635368 2.149264 2.110250 33 H 2.842330 1.091639 3.462483 4.184549 2.624788 34 H 2.746594 1.088989 2.863064 4.224716 3.073251 35 H 2.167668 4.191982 3.541138 1.090550 2.755888 36 H 2.171105 4.245463 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017889 1.092470 2.726261 38 H 3.224550 2.424403 2.713398 3.781113 3.754930 39 H 3.755498 3.879911 2.130493 3.635175 4.939398 40 H 5.160320 5.068085 3.424301 5.640283 6.474514 41 H 5.626254 5.705570 3.422498 5.392881 7.024644 42 H 4.988225 2.864107 3.753014 6.272143 5.569780 43 H 4.950271 5.422282 7.181829 5.813755 3.495924 44 H 6.467464 4.458351 4.880813 7.254572 7.021085 45 H 6.338481 6.921595 8.607567 6.861614 4.845861 46 H 4.583629 5.064806 6.148620 4.728517 3.726974 47 H 8.289282 8.743635 10.415970 8.629985 6.866001 48 H 7.054993 7.381961 8.513981 7.065251 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796948 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513235 4.145796 6.840045 4.232421 4.778885 22 C 6.655883 7.280908 1.367531 8.011363 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900967 7.770104 1.475710 9.254452 9.142932 25 C 4.685400 4.171395 7.312139 5.296748 4.834330 26 C 9.124474 9.134623 2.509990 10.489727 10.501862 27 C 8.074418 7.529742 2.484106 9.380819 8.907819 28 C 10.313894 10.123488 3.780463 11.671821 11.503573 29 C 9.393284 8.695339 3.763727 10.681454 10.061749 30 C 10.435634 9.928701 4.269674 11.760292 11.305888 31 C 11.783411 11.148102 5.704807 13.093044 12.514815 32 H 2.751406 3.851870 4.310040 3.981764 4.822135 33 H 4.138312 4.472210 3.620813 5.461272 5.724143 34 H 2.923599 4.159663 4.700339 4.202383 5.157159 35 H 4.563381 3.834225 4.110421 5.585212 4.990101 36 H 3.374205 3.007349 5.356600 4.161286 3.855842 37 H 4.556242 4.632465 4.321509 5.524832 5.586087 38 H 3.997425 2.871703 4.913506 5.045312 4.186121 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414566 4.632636 7.091807 4.060825 5.146068 43 H 7.573217 8.317966 2.212405 8.918446 9.575400 44 H 5.569862 4.710403 8.037834 6.064808 5.264538 45 H 9.262244 9.535611 2.740301 10.628133 10.875714 46 H 7.297639 6.559062 2.673466 8.561861 7.928768 47 H 11.253152 11.158435 4.654718 12.618742 12.536240 48 H 9.718705 8.766119 4.630887 10.953015 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793277 8.844620 0.000000 24 C 7.844322 2.537824 9.783699 0.000000 25 C 2.091393 7.716376 5.337613 8.016584 0.000000 26 C 8.970031 3.031378 11.090908 1.400558 9.219896 27 C 7.913516 3.763514 9.722093 1.400302 7.724008 28 C 10.000744 4.411472 12.189550 2.421720 10.039208 29 C 9.061526 4.946476 10.952496 2.422072 8.679550 30 C 10.042886 5.207787 12.128159 2.794146 9.795125 31 C 11.275022 6.618960 13.399877 4.229302 10.875894 32 H 4.832794 4.220996 4.847037 5.694016 5.970495 33 H 3.238775 3.841947 6.110398 4.619039 3.884618 34 H 2.644441 4.520558 5.145931 5.959140 4.136297 35 H 6.343654 4.880922 5.734587 4.919092 6.513710 36 H 6.019736 5.791725 4.337012 6.413594 6.495823 37 H 6.910561 4.656840 5.955434 5.393346 7.551927 38 H 3.704337 5.656414 5.086937 5.589529 3.183996 39 H 4.594708 7.261945 3.369083 7.390194 4.181225 40 H 4.723392 8.516580 2.161418 9.974080 6.027771 41 H 5.582917 9.420939 2.144300 9.812206 5.307570 42 H 1.080323 6.936732 4.875453 8.215152 3.150750 43 H 7.627741 1.079889 9.814907 2.942623 8.520993 44 H 3.135670 8.553260 5.900992 8.606411 1.080418 45 H 9.185485 2.744344 11.344479 2.162237 9.660116 46 H 7.223731 4.025713 8.807946 2.146646 6.915028 47 H 10.900824 5.074522 13.184997 3.404342 11.001723 48 H 9.328996 5.884776 11.093807 3.405026 8.709141 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073706 7.528161 8.391180 33 H 5.758973 4.830511 6.833918 6.069252 6.967615 34 H 7.025228 6.364670 8.232673 7.674867 8.519507 35 H 6.212851 4.763073 7.164323 5.943665 7.049491 36 H 7.669944 6.423712 8.739155 7.662450 8.737022 37 H 6.492261 5.654854 7.606770 6.901467 7.786368 38 H 6.949002 5.179113 7.790949 6.255668 7.490807 39 H 8.783238 6.971790 9.664343 8.044714 9.337184 40 H 11.151329 10.208023 12.382159 11.535921 12.559339 41 H 11.193957 9.449616 12.122892 10.524909 11.819769 42 H 9.272522 8.450307 10.385387 9.655897 10.560191 43 H 2.929253 4.299332 4.257651 5.299993 5.282689 44 H 9.813505 8.163279 10.525549 8.999746 10.154596 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282087 3.310854 0.000000 34 H 9.883865 2.593217 1.778188 0.000000 35 H 8.298828 3.058448 4.284855 4.731616 0.000000 36 H 10.024751 2.492394 4.744211 4.530217 1.775857 37 H 9.105243 2.474204 4.898340 4.856636 1.774408 38 H 8.657928 4.034870 2.573318 3.479221 3.482201 39 H 10.487605 4.308082 4.508497 4.616912 3.521163 40 H 13.918809 4.511530 6.141416 4.677856 6.460456 41 H 12.965126 5.798286 6.571212 6.156882 5.546324 42 H 11.840544 4.756652 3.631756 2.540476 6.742610 43 H 6.622564 5.156267 4.672188 5.294766 5.939029 44 H 11.140221 6.907514 4.774928 5.187968 7.120479 45 H 4.583584 6.827932 6.013180 7.077860 6.645014 46 H 4.597191 5.590503 4.285735 5.829786 3.961740 47 H 2.675920 8.947396 7.748287 9.090561 8.164323 48 H 2.675821 8.060438 6.520173 8.177970 6.189039 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816085 0.000000 39 H 3.154567 4.693018 2.392690 0.000000 40 H 4.968632 6.177922 6.022880 4.948371 0.000000 41 H 4.521355 6.287887 4.732909 2.493788 4.298143 42 H 6.245746 7.042996 4.521808 5.253120 4.320211 43 H 6.830259 5.623416 6.644892 8.319737 9.356413 44 H 7.183598 8.308029 3.707794 4.555658 6.826788 45 H 7.949664 6.654820 7.500695 9.294887 11.201958 46 H 5.632559 5.100754 4.220696 5.945027 9.441379 47 H 9.706950 8.492600 8.837139 10.725139 13.291809 48 H 7.933038 7.349293 6.311251 8.010022 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040862 0.000000 43 H 10.464136 7.607838 0.000000 44 H 5.538036 4.166698 9.360863 0.000000 45 H 11.637431 9.366101 2.295010 10.335466 0.000000 46 H 8.426566 7.829778 4.766125 7.324179 4.295011 47 H 13.175870 11.238859 4.714297 11.498343 2.454710 48 H 10.460499 10.016906 6.315927 8.906144 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553020218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131875351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003561 -0.000002370 2 9 0.000000376 -0.000002306 -0.000000419 3 9 -0.000000373 0.000002057 0.000000495 4 8 -0.000000217 0.000001629 0.000000587 5 7 0.000000255 -0.000000871 0.000003480 6 7 0.000000011 -0.000000425 -0.000001667 7 7 0.000000083 0.000000611 0.000004285 8 7 0.000000217 -0.000000716 0.000005803 9 7 -0.000000358 0.000001968 -0.000000643 10 6 -0.000000094 0.000000179 0.000000206 11 6 0.000000003 -0.000000398 -0.000001785 12 6 0.000000212 -0.000001352 0.000001534 13 6 -0.000000152 0.000000671 0.000000193 14 6 -0.000000261 0.000001190 -0.000003126 15 6 0.000000213 -0.000001304 -0.000001905 16 6 0.000000107 -0.000000608 -0.000000049 17 6 -0.000000380 0.000002442 0.000000703 18 6 0.000000154 -0.000001566 -0.000001899 19 6 0.000000089 -0.000000172 0.000000113 20 6 -0.000000507 0.000002947 0.000000688 21 6 0.000000396 -0.000001746 0.000004143 22 6 0.000000518 -0.000003271 -0.000002113 23 6 -0.000000293 0.000001599 0.000000405 24 6 0.000000120 -0.000000810 -0.000001607 25 6 -0.000000082 0.000000623 0.000005720 26 6 0.000000355 -0.000001774 -0.000002038 27 6 -0.000000174 0.000000894 -0.000000918 28 6 0.000000184 -0.000001100 -0.000001803 29 6 -0.000000289 0.000001618 -0.000000608 30 6 -0.000000200 0.000000609 -0.000001085 31 6 -0.000000237 0.000001351 -0.000000788 32 1 0.000000257 -0.000001416 -0.000002226 33 1 0.000000302 -0.000001540 0.000001641 34 1 0.000000508 -0.000002564 0.000001106 35 1 -0.000000451 0.000002204 -0.000002760 36 1 -0.000000373 0.000001789 -0.000003085 37 1 -0.000000236 0.000000708 -0.000004499 38 1 -0.000000321 0.000001826 0.000001920 39 1 -0.000000569 0.000003481 0.000000834 40 1 0.000000197 -0.000001200 -0.000000175 41 1 -0.000000756 0.000004316 0.000000979 42 1 0.000000617 -0.000002874 0.000003816 43 1 0.000000727 -0.000004436 -0.000002364 44 1 -0.000000124 0.000001663 0.000006713 45 1 0.000000507 -0.000003108 -0.000002713 46 1 -0.000000299 0.000001668 -0.000000466 47 1 0.000000278 -0.000001870 -0.000002233 48 1 -0.000000521 0.000002948 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000048 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 92 179 DE= 4.09D-12 DEPred=-8.35D-12 R=-4.90D-01 Trust test=-4.90D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00308 0.00396 0.00491 0.00649 0.00737 Eigenvalues --- 0.00883 0.00959 0.01387 0.01541 0.01715 Eigenvalues --- 0.01805 0.01879 0.01968 0.02102 0.02109 Eigenvalues --- 0.02150 0.02167 0.02191 0.02200 0.02204 Eigenvalues --- 0.02212 0.02229 0.02230 0.02252 0.02273 Eigenvalues --- 0.02279 0.02285 0.02330 0.02471 0.02506 Eigenvalues --- 0.02537 0.02730 0.03270 0.03780 0.03983 Eigenvalues --- 0.05048 0.05346 0.05424 0.05591 0.05631 Eigenvalues --- 0.05700 0.06105 0.06466 0.06575 0.07356 Eigenvalues --- 0.07898 0.08195 0.08699 0.09349 0.12306 Eigenvalues --- 0.14675 0.15440 0.15781 0.15938 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16054 0.16133 0.16207 0.16628 0.17190 Eigenvalues --- 0.18067 0.19915 0.21982 0.22168 0.22293 Eigenvalues --- 0.22840 0.23128 0.23391 0.24101 0.24351 Eigenvalues --- 0.24594 0.24859 0.24966 0.25043 0.25476 Eigenvalues --- 0.25635 0.25878 0.26250 0.26998 0.28079 Eigenvalues --- 0.29042 0.29234 0.29978 0.31348 0.32367 Eigenvalues --- 0.32676 0.33130 0.34137 0.34514 0.34540 Eigenvalues --- 0.34642 0.34683 0.34810 0.35187 0.35237 Eigenvalues --- 0.35490 0.35501 0.35539 0.35636 0.35698 Eigenvalues --- 0.35815 0.35960 0.36033 0.36088 0.36315 Eigenvalues --- 0.36653 0.40991 0.41878 0.42419 0.42722 Eigenvalues --- 0.43135 0.43578 0.44805 0.45991 0.46528 Eigenvalues --- 0.46895 0.47262 0.47656 0.47812 0.48121 Eigenvalues --- 0.48632 0.49049 0.50304 0.50505 0.52357 Eigenvalues --- 0.53484 0.53608 0.55617 0.56682 0.62216 Eigenvalues --- 0.64947 0.66349 1.29503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.06951391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.08095455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.333064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700253 2.596333 2 9 0 -3.549667 -1.002026 1.765906 3 9 0 -6.991684 -0.957355 -1.399753 4 8 0 -0.814809 0.237198 -1.265022 5 7 0 -2.120124 2.019274 0.700943 6 7 0 1.556027 -1.052318 0.249755 7 7 0 -1.849532 2.725944 -0.421249 8 7 0 -3.659743 3.572192 0.623208 9 7 0 8.633993 0.988728 -1.670987 10 6 0 -1.514325 -0.222073 -0.134153 11 6 0 -0.878576 -1.580384 0.289270 12 6 0 -1.368073 0.817729 1.004633 13 6 0 -2.998790 -0.433053 -0.467718 14 6 0 -0.819051 -2.561664 -0.885892 15 6 0 0.489753 -1.407734 0.898007 16 6 0 -3.943014 -0.807285 0.486948 17 6 0 -3.470911 -0.246513 -1.766914 18 6 0 2.659375 -0.983847 1.074637 19 6 0 -5.286035 -0.989798 0.207502 20 6 0 -4.810003 -0.418947 -2.100427 21 6 0 -3.204884 2.529807 1.300460 22 6 0 2.418029 -1.299633 2.383138 23 6 0 -5.695228 -0.787693 -1.101160 24 6 0 3.954500 -0.573913 0.498159 25 6 0 -2.799920 3.644699 -0.422022 26 6 0 5.152635 -0.726674 1.207171 27 6 0 3.991160 -0.017150 -0.786176 28 6 0 6.358194 -0.324391 0.655394 29 6 0 5.191294 0.386635 -1.349575 30 6 0 6.380420 0.235350 -0.627567 31 6 0 7.626709 0.651707 -1.204699 32 1 0 -1.529838 -1.997155 1.062298 33 1 0 -0.314051 1.082037 1.108818 34 1 0 -1.736552 0.429506 1.953002 35 1 0 -0.160761 -2.178908 -1.666566 36 1 0 -1.815327 -2.714730 -1.307431 37 1 0 -0.436287 -3.526738 -0.545869 38 1 0 -1.013350 1.183864 -1.365568 39 1 0 -2.758258 0.035239 -2.532141 40 1 0 -5.982871 -1.277201 0.984355 41 1 0 -5.163840 -0.271700 -3.113472 42 1 0 -3.614415 2.120734 2.212623 43 1 0 3.102979 -1.306397 3.217979 44 1 0 -2.867338 4.390619 -1.200714 45 1 0 5.153021 -1.174053 2.194817 46 1 0 3.064984 0.097252 -1.336613 47 1 0 7.281092 -0.447476 1.210439 48 1 0 5.211047 0.819363 -2.343332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755895 4.676630 0.000000 4 O 4.599488 4.266339 6.292765 0.000000 5 N 5.073805 3.507990 6.083202 2.957137 0.000000 6 N 2.560102 5.326289 8.705932 3.094877 4.811687 7 N 5.960345 4.644553 6.400460 2.824263 1.353484 8 N 7.159486 4.716073 5.975868 4.772971 2.188156 9 N 9.347890 12.814714 15.748733 9.487332 11.060701 10 C 3.850937 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106393 6.372680 2.392382 3.829941 12 C 3.663053 2.941156 6.368437 2.407167 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855124 14 C 3.920822 4.113486 6.398379 2.824427 5.019545 15 C 1.744963 4.151477 7.839288 3.014362 4.312155 16 C 5.234455 1.352176 3.588391 3.734436 3.370187 17 C 6.251619 3.613560 3.610532 2.746043 3.612303 18 C 2.534284 6.247430 9.963244 4.362901 5.657030 19 C 6.542925 2.333184 2.343834 4.864742 4.395565 20 C 7.400462 4.108158 2.353839 4.134006 4.585635 21 C 5.943223 3.579017 5.813029 4.189298 1.340436 22 C 1.715500 6.006908 10.147419 5.110984 5.868540 23 C 7.498082 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622531 11.116115 5.149078 6.608085 25 C 7.097743 5.190491 6.301250 4.032664 2.089301 26 C 4.705410 8.724567 12.423113 6.530786 7.790348 27 C 4.969011 8.021669 11.040077 4.836457 6.611076 28 C 6.079411 9.992904 13.521963 7.446834 8.796403 29 C 6.287240 9.382910 12.256988 6.008556 7.767043 30 C 6.759310 10.289141 13.447378 7.223411 8.786726 31 C 8.190314 11.682068 14.707975 8.451904 10.025092 32 H 2.775152 2.359037 6.080678 3.304545 4.075624 33 H 3.333956 3.904394 7.419085 2.568974 2.075253 34 H 3.346749 2.317687 6.385981 3.352950 2.059646 35 H 4.388160 4.965037 6.944414 2.535070 5.202781 36 H 4.787445 3.922587 5.467318 3.117164 5.151433 37 H 3.827443 4.627268 7.092536 3.850672 5.928583 38 H 5.212725 4.584446 6.350312 0.972474 2.488639 39 H 6.458868 4.491710 4.493266 2.328814 3.846615 40 H 6.949309 2.570413 2.608444 5.836263 5.086048 41 H 8.353305 5.191075 2.597685 4.752875 5.390967 42 H 5.823621 3.155214 5.824932 4.845567 2.127998 43 H 2.452357 6.816073 11.106191 6.150532 6.684038 44 H 8.043650 6.192497 6.756528 4.633349 3.130160 45 H 4.439002 8.714949 12.667350 7.041101 8.082551 46 H 4.898495 7.388345 10.112010 3.882975 5.893313 47 H 6.779918 10.859162 14.518444 8.493544 9.732795 48 H 7.108316 9.846492 12.367445 6.149195 8.028291 6 7 8 9 10 6 N 0.000000 7 N 5.130628 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699722 12.770026 0.000000 10 C 3.203710 2.980872 4.424123 10.335196 0.000000 11 C 2.491527 4.471247 5.864763 10.046488 1.558355 12 C 3.552081 2.430273 3.603374 10.355168 1.549004 13 C 4.652377 3.361877 4.203447 11.780958 1.536038 14 C 3.034602 5.407087 6.926118 10.128262 2.553861 15 C 1.297494 4.929502 6.487951 8.869690 2.547053 16 C 5.509606 4.206091 4.390744 12.886561 2.574251 17 C 5.475982 3.643513 4.508974 12.168144 2.548477 18 C 1.379310 6.027476 7.803367 6.864807 4.411490 19 C 6.842478 5.100159 4.861007 14.184868 3.864185 20 C 6.815486 4.634045 4.966939 13.524312 3.842719 21 C 6.049948 2.199939 1.323682 12.302985 3.533971 22 C 2.314203 6.502457 7.985697 7.765998 4.791795 23 C 7.380765 5.253314 5.111286 14.450154 4.328392 24 C 2.458302 6.739521 8.670785 5.389314 5.516489 25 C 6.441081 1.321873 1.355381 11.804595 4.085040 26 C 3.736078 7.975128 9.822386 4.831795 6.819247 27 C 2.841584 6.463081 8.567734 4.832244 5.547747 28 C 4.873933 8.822158 10.749114 3.509358 7.912674 29 C 4.224169 7.477124 9.611478 3.509701 6.842010 30 C 5.069768 8.601031 10.653817 2.595168 7.923364 31 C 6.470883 9.732184 11.800614 1.160012 9.244894 32 H 3.327988 4.960925 5.978873 10.940283 2.140712 33 H 2.964904 2.720522 4.198851 9.370353 2.164795 34 H 3.992234 3.305066 3.917076 10.999738 2.197761 35 H 2.808710 5.334823 7.110632 9.347815 2.830128 36 H 4.068718 5.512479 6.830419 11.092162 2.771375 37 H 3.274917 6.411617 7.883668 10.194376 3.500355 38 H 3.769811 1.992222 4.082002 9.654149 1.934947 39 H 5.247359 3.538580 4.824826 11.464472 2.713656 40 H 7.577941 5.923292 5.389245 15.027907 4.725701 41 H 7.554950 5.217142 5.567817 13.930171 4.711450 42 H 6.376094 3.227751 2.152911 12.899122 3.925109 43 H 3.356780 7.350586 8.733148 7.730570 5.807929 44 H 7.162094 2.101104 2.150446 12.003110 4.923934 45 H 4.091021 8.431461 10.132207 5.633758 7.126281 46 H 2.472858 5.648042 7.819083 5.649815 4.745308 47 H 5.836534 9.803127 11.670666 3.492226 8.900455 48 H 4.856589 7.561827 9.750351 3.492463 7.155117 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075243 0.000000 15 C 1.507546 2.900961 3.871065 2.495359 0.000000 16 C 3.166629 3.088526 1.393913 3.836884 4.492097 17 C 3.567535 3.638133 1.394850 3.628841 4.912952 18 C 3.672840 4.412586 5.890421 4.293323 2.217687 19 C 4.447603 4.387824 2.448954 4.860064 5.831912 20 C 4.745072 4.797671 2.438531 4.689780 6.168932 21 C 4.829895 2.528359 3.456511 6.032861 5.414476 22 C 3.915445 4.551711 6.182255 4.770531 2.436298 23 C 5.075607 5.073068 2.792453 5.193305 6.529557 24 C 4.941178 5.524759 7.021467 5.352900 3.586029 25 C 5.612396 3.475239 4.082855 6.531307 6.171832 26 C 6.160103 6.704166 8.326896 6.588561 4.722488 27 C 5.226338 5.711865 7.009550 5.442667 4.126747 28 C 7.354074 7.818031 9.424772 7.674229 5.972527 29 C 6.587738 6.982366 8.278106 6.710567 5.511430 30 C 7.538601 7.939923 9.404355 7.728027 6.302940 31 C 8.919308 9.263629 10.706124 9.042027 7.720026 32 H 1.093349 2.820118 2.635371 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184549 2.624786 34 H 2.746595 1.088989 2.863064 4.224716 3.073256 35 H 2.167668 4.191985 3.541137 1.090550 2.755887 36 H 2.171105 4.245461 2.704025 1.092561 3.447548 37 H 2.163648 4.706026 4.017887 1.092470 2.726262 38 H 3.224550 2.424404 2.713398 3.781114 3.754927 39 H 3.755503 3.879907 2.130493 3.635184 4.939399 40 H 5.160319 5.068087 3.424301 5.640275 6.474516 41 H 5.626259 5.705566 3.422498 5.392888 7.024646 42 H 4.988223 2.864107 3.753005 6.272137 5.569785 43 H 4.950271 5.422280 7.181829 5.813757 3.495924 44 H 6.467465 4.458350 4.880817 7.254573 7.021082 45 H 6.338484 6.921590 8.607567 6.861624 4.845863 46 H 4.583625 5.064831 6.148622 4.728500 3.726972 47 H 8.289283 8.743635 10.415969 8.629989 6.866003 48 H 7.054990 7.381984 8.513983 7.065236 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383874 2.783068 7.992590 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513236 4.145782 6.840051 4.232418 4.778870 22 C 6.655886 7.280907 1.367531 8.011367 8.551165 23 C 2.364894 2.384049 8.635506 1.385959 1.384967 24 C 7.900969 7.770101 1.475710 9.254454 9.142930 25 C 4.685409 4.171390 7.312136 5.296757 4.834326 26 C 9.124476 9.134620 2.509990 10.489729 10.501860 27 C 8.074421 7.529738 2.484106 9.380820 8.907815 28 C 10.313896 10.123485 3.780464 11.671822 11.503570 29 C 9.393287 8.695335 3.763727 10.681455 10.061743 30 C 10.435637 9.928697 4.269674 11.760293 11.305883 31 C 11.783413 11.148097 5.704807 13.093045 12.514809 32 H 2.751407 3.851877 4.310040 3.981766 4.822142 33 H 4.138313 4.472208 3.620816 5.461272 5.724141 34 H 2.923600 4.159660 4.700348 4.202382 5.157156 35 H 4.563377 3.834229 4.110417 5.585208 4.990105 36 H 3.374195 3.007354 5.356599 4.161278 3.855846 37 H 4.556234 4.632470 4.321511 5.524825 5.586091 38 H 3.997427 2.871701 4.913500 5.045314 4.186120 39 H 3.350879 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647694 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414561 4.632619 7.091817 4.060816 5.146048 43 H 7.573220 8.317965 2.212405 8.918450 9.575400 44 H 5.569873 4.710400 8.037827 6.064820 5.264538 45 H 9.262246 9.535610 2.740302 10.628136 10.875714 46 H 7.297643 6.559059 2.673466 8.561862 7.928763 47 H 11.253154 11.158432 4.654719 12.618743 12.536237 48 H 9.718709 8.766114 4.630887 10.953015 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793266 8.844623 0.000000 24 C 7.844331 2.537825 9.783699 0.000000 25 C 2.091393 7.716368 5.337616 8.016583 0.000000 26 C 8.970033 3.031378 11.090908 1.400558 9.219886 27 C 7.913538 3.763516 9.722091 1.400302 7.724022 28 C 10.000750 4.411472 12.189549 2.421720 10.039200 29 C 9.061549 4.946478 10.952493 2.422072 8.679564 30 C 10.042901 5.207788 12.128156 2.794147 9.795128 31 C 11.275038 6.618961 13.399873 4.229302 10.875899 32 H 4.832793 4.220996 4.847043 5.694016 5.970497 33 H 3.238778 3.841941 6.110398 4.619047 3.884617 34 H 2.644442 4.520563 5.145929 5.959152 4.136297 35 H 6.343652 4.880921 5.734587 4.919087 6.513712 36 H 6.019729 5.791727 4.337010 6.413591 6.495823 37 H 6.910557 4.656844 5.955433 5.393346 7.551928 38 H 3.704334 5.656405 5.086938 5.589525 3.183994 39 H 4.594691 7.261942 3.369083 7.390190 4.181214 40 H 4.723393 8.516585 2.161418 9.974083 6.027784 41 H 5.582898 9.420940 2.144300 9.812203 5.307561 42 H 1.080323 6.936741 4.875437 8.215167 3.150750 43 H 7.627744 1.079889 9.814910 2.942625 8.520984 44 H 3.135670 8.553249 5.900999 8.606406 1.080418 45 H 9.185480 2.744343 11.344481 2.162237 9.660098 46 H 7.223760 4.025715 8.807944 2.146646 6.915052 47 H 10.900826 5.074522 13.184996 3.404343 11.001710 48 H 9.329026 5.884778 11.093803 3.405026 8.709164 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149690 8.073707 7.528160 8.391179 33 H 5.758973 4.830534 6.833921 6.069275 6.967629 34 H 7.025235 6.364691 8.232683 7.674888 8.519523 35 H 6.212852 4.763059 7.164322 5.943651 7.049483 36 H 7.669947 6.423700 8.739155 7.662438 8.737016 37 H 6.492269 5.654842 7.606775 6.901456 7.786365 38 H 6.948994 5.179117 7.790942 6.255672 7.490805 39 H 8.783234 6.971785 9.664337 8.044707 9.337178 40 H 11.151333 10.208026 12.382162 11.535923 12.559341 41 H 11.193954 9.449610 12.122887 10.524901 11.819762 42 H 9.272531 8.450332 10.385399 9.655923 10.560212 43 H 2.929253 4.299335 4.257652 5.299997 5.282691 44 H 9.813489 8.163288 10.525536 8.999756 10.154594 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282102 3.310849 0.000000 34 H 9.883882 2.593216 1.778188 0.000000 35 H 8.298819 3.058448 4.284859 4.731618 0.000000 36 H 10.024744 2.492395 4.744210 4.530215 1.775857 37 H 9.105238 2.474203 4.898340 4.856636 1.774408 38 H 8.657927 4.034870 2.573320 3.479222 3.482204 39 H 10.487597 4.308089 4.508494 4.616908 3.521172 40 H 13.918811 4.511531 6.141418 4.677857 6.460450 41 H 12.965117 5.798295 6.571209 6.156878 5.546330 42 H 11.840566 4.756649 3.631760 2.540477 6.742607 43 H 6.622567 5.156267 4.672180 5.294770 5.939028 44 H 11.140221 6.907516 4.774927 5.187968 7.120482 45 H 4.583584 6.827935 6.013170 7.077860 6.645021 46 H 4.597191 5.590500 4.285768 5.829812 3.961717 47 H 2.675920 8.947398 7.748286 9.090567 8.164325 48 H 2.675821 8.060435 6.520203 8.177995 6.189019 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980651 4.816086 0.000000 39 H 3.154578 4.693028 2.392684 0.000000 40 H 4.968621 6.177912 6.022883 4.948371 0.000000 41 H 4.521363 6.287895 4.732906 2.493788 4.298143 42 H 6.245735 7.042990 4.521804 5.253102 4.320206 43 H 6.830261 5.623421 6.644883 8.319734 9.356420 44 H 7.183599 8.308031 3.707793 4.555649 6.826804 45 H 7.949673 6.654837 7.500684 9.294884 11.201962 46 H 5.632541 5.100733 4.220707 5.945021 9.441381 47 H 9.706954 8.492609 8.837130 10.725133 13.291812 48 H 7.933021 7.349275 6.311260 8.010014 11.864775 41 42 43 44 45 41 H 0.000000 42 H 6.040839 0.000000 43 H 10.464137 7.607848 0.000000 44 H 5.538030 4.166697 9.360851 0.000000 45 H 11.637431 9.366103 2.295005 10.335443 0.000000 46 H 8.426559 7.829809 4.766129 7.324200 4.295011 47 H 13.175866 11.238868 4.714297 11.498324 2.454710 48 H 10.460488 10.016939 6.315931 8.906164 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551414657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130269773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000582 -0.000003572 -0.000002281 2 9 0.000000433 -0.000002286 -0.000000353 3 9 -0.000000300 0.000002041 0.000000512 4 8 -0.000000327 0.000001735 0.000000668 5 7 0.000000210 -0.000000952 0.000003084 6 7 0.000000173 -0.000000368 -0.000001661 7 7 -0.000000130 0.000000618 0.000004082 8 7 0.000000317 -0.000000751 0.000005858 9 7 -0.000000357 0.000001962 -0.000000583 10 6 0.000000030 0.000000256 0.000000149 11 6 -0.000000004 -0.000000381 -0.000001843 12 6 0.000000342 -0.000001423 0.000001565 13 6 -0.000000009 0.000000715 0.000000353 14 6 -0.000000279 0.000001184 -0.000003129 15 6 0.000000134 -0.000001232 -0.000001866 16 6 0.000000066 -0.000000571 0.000000108 17 6 -0.000000542 0.000002439 0.000000414 18 6 0.000000359 -0.000001574 -0.000001757 19 6 -0.000000078 -0.000000126 -0.000000067 20 6 -0.000000496 0.000002896 0.000000738 21 6 0.000000298 -0.000001553 0.000004526 22 6 0.000000532 -0.000003303 -0.000002362 23 6 -0.000000256 0.000001636 0.000000451 24 6 0.000000094 -0.000000842 -0.000001566 25 6 0.000000192 0.000000432 0.000005625 26 6 0.000000128 -0.000001889 -0.000002184 27 6 -0.000000180 0.000000942 -0.000000719 28 6 0.000000148 -0.000001133 -0.000001830 29 6 -0.000000366 0.000001670 -0.000000619 30 6 -0.000000103 0.000000636 -0.000001077 31 6 -0.000000252 0.000001370 -0.000000861 32 1 0.000000152 -0.000001420 -0.000002158 33 1 0.000000329 -0.000001485 0.000001650 34 1 0.000000458 -0.000002636 0.000001142 35 1 -0.000000445 0.000002216 -0.000002782 36 1 -0.000000396 0.000001769 -0.000003109 37 1 -0.000000221 0.000000713 -0.000004516 38 1 -0.000000268 0.000001820 0.000002006 39 1 -0.000000605 0.000003404 0.000000808 40 1 0.000000226 -0.000001158 -0.000000158 41 1 -0.000000715 0.000004277 0.000001002 42 1 0.000000591 -0.000002928 0.000003866 43 1 0.000000727 -0.000004450 -0.000002395 44 1 -0.000000188 0.000001659 0.000006692 45 1 0.000000515 -0.000003176 -0.000002697 46 1 -0.000000301 0.000001713 -0.000000489 47 1 0.000000310 -0.000001913 -0.000002223 48 1 -0.000000526 0.000003023 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006692 RMS 0.000001850 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 0.000000102 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 92 180 DE= 3.14D-11 DEPred=-8.33D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00330 0.00505 0.00668 0.00741 Eigenvalues --- 0.00878 0.00948 0.01418 0.01541 0.01735 Eigenvalues --- 0.01839 0.01875 0.01974 0.02102 0.02114 Eigenvalues --- 0.02150 0.02167 0.02194 0.02201 0.02210 Eigenvalues --- 0.02212 0.02225 0.02230 0.02253 0.02273 Eigenvalues --- 0.02280 0.02285 0.02331 0.02485 0.02505 Eigenvalues --- 0.02551 0.02760 0.03271 0.03742 0.03982 Eigenvalues --- 0.05046 0.05351 0.05402 0.05592 0.05632 Eigenvalues --- 0.05702 0.06096 0.06470 0.06581 0.07353 Eigenvalues --- 0.07902 0.08187 0.08767 0.09353 0.12326 Eigenvalues --- 0.14670 0.15442 0.15830 0.15944 0.15975 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16024 Eigenvalues --- 0.16053 0.16136 0.16215 0.16742 0.17186 Eigenvalues --- 0.18068 0.19937 0.21924 0.22003 0.22317 Eigenvalues --- 0.22845 0.23094 0.23411 0.24118 0.24286 Eigenvalues --- 0.24671 0.24865 0.24989 0.25069 0.25473 Eigenvalues --- 0.25626 0.25916 0.26265 0.27004 0.28132 Eigenvalues --- 0.29038 0.29233 0.29973 0.31382 0.32368 Eigenvalues --- 0.32664 0.33127 0.34255 0.34517 0.34540 Eigenvalues --- 0.34652 0.34686 0.34802 0.35184 0.35231 Eigenvalues --- 0.35490 0.35500 0.35533 0.35637 0.35699 Eigenvalues --- 0.35808 0.35990 0.36030 0.36102 0.36321 Eigenvalues --- 0.36762 0.41053 0.41858 0.42409 0.42722 Eigenvalues --- 0.43134 0.43577 0.44796 0.46007 0.46526 Eigenvalues --- 0.46894 0.47367 0.47671 0.47834 0.48149 Eigenvalues --- 0.48823 0.49043 0.50475 0.50644 0.52367 Eigenvalues --- 0.53499 0.54118 0.56064 0.57117 0.62320 Eigenvalues --- 0.65117 0.67661 1.30056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.39111107D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23294 0.76706 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 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11999 -0.00000 -0.00000 0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 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3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.620522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700257 2.596332 2 9 0 -3.549664 -1.002018 1.765909 3 9 0 -6.991686 -0.957357 -1.399744 4 8 0 -0.814810 0.237193 -1.265028 5 7 0 -2.120120 2.019274 0.700935 6 7 0 1.556026 -1.052319 0.249754 7 7 0 -1.849533 2.725940 -0.421261 8 7 0 -3.659735 3.572197 0.623205 9 7 0 8.633992 0.988737 -1.670978 10 6 0 -1.514325 -0.222075 -0.134157 11 6 0 -0.878577 -1.580385 0.289268 12 6 0 -1.368069 0.817730 1.004627 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819052 -2.561667 -0.885892 15 6 0 0.489753 -1.407736 0.898005 16 6 0 -3.943013 -0.807282 0.486951 17 6 0 -3.470914 -0.246519 -1.766914 18 6 0 2.659374 -0.983849 1.074637 19 6 0 -5.286035 -0.989794 0.207509 20 6 0 -4.810007 -0.418954 -2.100424 21 6 0 -3.204875 2.529813 1.300458 22 6 0 2.418028 -1.299637 2.383137 23 6 0 -5.695230 -0.787695 -1.101153 24 6 0 3.954498 -0.573913 0.498160 25 6 0 -2.799917 3.644698 -0.422030 26 6 0 5.152635 -0.726688 1.207166 27 6 0 3.991157 -0.017133 -0.786168 28 6 0 6.358194 -0.324403 0.655392 29 6 0 5.191291 0.386654 -1.349565 30 6 0 6.380419 0.235356 -0.627562 31 6 0 7.626708 0.651714 -1.204692 32 1 0 -1.529839 -1.997155 1.062297 33 1 0 -0.314047 1.082037 1.108809 34 1 0 -1.736547 0.429509 1.952997 35 1 0 -0.160763 -2.178912 -1.666567 36 1 0 -1.815328 -2.714734 -1.307431 37 1 0 -0.436288 -3.526741 -0.545868 38 1 0 -1.013351 1.183859 -1.365576 39 1 0 -2.758262 0.035229 -2.532144 40 1 0 -5.982869 -1.277194 0.984364 41 1 0 -5.163845 -0.271710 -3.113468 42 1 0 -3.614402 2.120744 2.212624 43 1 0 3.102978 -1.306401 3.217978 44 1 0 -2.867339 4.390615 -1.200724 45 1 0 5.153022 -1.174081 2.194807 46 1 0 3.064980 0.097280 -1.336601 47 1 0 7.281094 -0.447499 1.210433 48 1 0 5.211043 0.819395 -2.343316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755892 4.676630 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073808 3.507987 6.083202 2.957137 0.000000 6 N 2.560102 5.326287 8.705932 3.094878 4.811684 7 N 5.960350 4.644548 6.400457 2.824262 1.353484 8 N 7.159488 4.716072 5.975875 4.772973 2.188155 9 N 9.347889 12.814710 15.748736 9.487333 11.060693 10 C 3.850938 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106394 6.372679 2.392382 3.829941 12 C 3.663056 2.941154 6.368438 2.407167 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855123 14 C 3.920821 4.113490 6.398380 2.824426 5.019544 15 C 1.744963 4.151476 7.839287 3.014364 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370185 17 C 6.251618 3.613560 3.610532 2.746043 3.612304 18 C 2.534284 6.247427 9.963244 4.362904 5.657028 19 C 6.542922 2.333184 2.343834 4.864742 4.395563 20 C 7.400460 4.108158 2.353839 4.134006 4.585636 21 C 5.943224 3.579016 5.813036 4.189300 1.340436 22 C 1.715500 6.006904 10.147417 5.110988 5.868541 23 C 7.498080 3.587400 1.341171 4.989564 4.889582 24 C 3.981525 7.622527 11.116116 5.149081 6.608081 25 C 7.097747 5.190488 6.301251 4.032665 2.089301 26 C 4.705410 8.724564 12.423113 6.530790 7.790350 27 C 4.969010 8.021663 11.040079 4.836457 6.611062 28 C 6.079410 9.992900 13.521964 7.446838 8.796403 29 C 6.287239 9.382904 12.256991 6.008555 7.767029 30 C 6.759309 10.289137 13.447380 7.223412 8.786719 31 C 8.190313 11.682063 14.707978 8.451905 10.025084 32 H 2.775152 2.359038 6.080674 3.304545 4.075625 33 H 3.333962 3.904393 7.419086 2.568974 2.075253 34 H 3.346749 2.317685 6.385981 3.352949 2.059646 35 H 4.388159 4.965040 6.944415 2.535069 5.202779 36 H 4.787443 3.922593 5.467319 3.117163 5.151433 37 H 3.827440 4.627273 7.092537 3.850671 5.928583 38 H 5.212729 4.584445 6.350312 0.972474 2.488639 39 H 6.458868 4.491710 4.493266 2.328814 3.846617 40 H 6.949305 2.570413 2.608444 5.836263 5.086046 41 H 8.353303 5.191075 2.597685 4.752875 5.390969 42 H 5.823620 3.155215 5.824942 4.845569 2.127998 43 H 2.452357 6.816069 11.106189 6.150536 6.684039 44 H 8.043655 6.192493 6.756527 4.633349 3.130160 45 H 4.439002 8.714948 12.667348 7.041106 8.082560 46 H 4.898495 7.388338 10.112012 3.882972 5.893291 47 H 6.779918 10.859160 14.518444 8.493549 9.732799 48 H 7.108315 9.846485 12.367449 6.149193 8.028271 6 7 8 9 10 6 N 0.000000 7 N 5.130627 0.000000 8 N 6.980672 2.254748 0.000000 9 N 7.612669 10.699718 12.770014 0.000000 10 C 3.203709 2.980870 4.424125 10.335194 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552077 2.430273 3.603374 10.355160 1.549004 13 C 4.652377 3.361874 4.203451 11.780958 1.536038 14 C 3.034604 5.407085 6.926121 10.128267 2.553861 15 C 1.297494 4.929503 6.487950 8.869690 2.547053 16 C 5.509605 4.206087 4.390746 12.886560 2.574251 17 C 5.475983 3.643511 4.508981 12.168148 2.548477 18 C 1.379310 6.027477 7.803364 6.864806 4.411490 19 C 6.842477 5.100155 4.861010 14.184867 3.864185 20 C 6.815487 4.634043 4.966948 13.524316 3.842718 21 C 6.049945 2.199939 1.323682 12.302972 3.533973 22 C 2.314203 6.502461 7.985696 7.765997 4.791796 23 C 7.380765 5.253311 5.111293 14.450157 4.328392 24 C 2.458302 6.739521 8.670779 5.389314 5.516489 25 C 6.441080 1.321873 1.355381 11.804588 4.085040 26 C 3.736077 7.975135 9.822387 4.831795 6.819248 27 C 2.841585 6.463070 8.567717 4.832244 5.547743 28 C 4.873933 8.822162 10.749113 3.509358 7.912674 29 C 4.224170 7.477112 9.611460 3.509701 6.842007 30 C 5.069768 8.601027 10.653807 2.595168 7.923362 31 C 6.470883 9.732180 11.800603 1.160012 9.244893 32 H 3.327988 4.960924 5.978875 10.940284 2.140712 33 H 2.964899 2.720523 4.198849 9.370343 2.164795 34 H 3.992229 3.305066 3.917076 10.999728 2.197761 35 H 2.808712 5.334820 7.110634 9.347820 2.830128 36 H 4.068719 5.512477 6.830424 11.092167 2.771376 37 H 3.274919 6.411615 7.883671 10.194381 3.500355 38 H 3.769813 1.992221 4.082003 9.654149 1.934947 39 H 5.247361 3.538580 4.824834 11.464478 2.713656 40 H 7.577940 5.923287 5.389247 15.027905 4.725701 41 H 7.554951 5.217141 5.567828 13.930177 4.711450 42 H 6.376089 3.227751 2.152911 12.899107 3.925112 43 H 3.356780 7.350591 8.733146 7.730568 5.807930 44 H 7.162093 2.101104 2.150446 12.003105 4.923934 45 H 4.091019 8.431474 10.132215 5.633758 7.126283 46 H 2.472861 5.648021 7.819058 5.649815 4.745302 47 H 5.836532 9.803136 11.670669 3.492225 8.900457 48 H 4.856591 7.561808 9.750327 3.492463 7.155112 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528144 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900960 3.871064 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836887 4.492096 17 C 3.567534 3.638134 1.394850 3.628840 4.912952 18 C 3.672840 4.412583 5.890421 4.293324 2.217687 19 C 4.447603 4.387823 2.448954 4.860067 5.831911 20 C 4.745070 4.797672 2.438531 4.689779 6.168932 21 C 4.829896 2.528359 3.456516 6.032864 5.414475 22 C 3.915445 4.551711 6.182254 4.770531 2.436298 23 C 5.075606 5.073068 2.792453 5.193306 6.529556 24 C 4.941178 5.524754 7.021467 5.352902 3.586029 25 C 5.612396 3.475239 4.082855 6.531307 6.171833 26 C 6.160102 6.704166 8.326897 6.588558 4.722487 27 C 5.226340 5.711852 7.009549 5.442675 4.126748 28 C 7.354073 7.818029 9.424773 7.674228 5.972527 29 C 6.587740 6.982353 8.278105 6.710575 5.511431 30 C 7.538601 7.939916 9.404355 7.728030 6.302940 31 C 8.919308 9.263621 10.706124 9.042031 7.720027 32 H 1.093349 2.820119 2.635370 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624787 34 H 2.746595 1.088989 2.863064 4.224716 3.073254 35 H 2.167668 4.191984 3.541138 1.090550 2.755887 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726261 38 H 3.224550 2.424404 2.713398 3.781113 3.754929 39 H 3.755501 3.879908 2.130493 3.635182 4.939400 40 H 5.160319 5.068086 3.424301 5.640279 6.474514 41 H 5.626257 5.705568 3.422498 5.392887 7.024646 42 H 4.988225 2.864108 3.753011 6.272141 5.569783 43 H 4.950271 5.422280 7.181829 5.813756 3.495924 44 H 6.467465 4.458351 4.880817 7.254573 7.021083 45 H 6.338482 6.921595 8.607567 6.861616 4.845862 46 H 4.583628 5.064812 6.148620 4.728514 3.726973 47 H 8.289282 8.743637 10.415970 8.629985 6.866002 48 H 7.054993 7.381968 8.513981 7.065247 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796948 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513239 4.145789 6.840046 4.232423 4.778878 22 C 6.655884 7.280908 1.367531 8.011364 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900967 7.770103 1.475710 9.254453 9.142932 25 C 4.685407 4.171393 7.312135 5.296756 4.834329 26 C 9.124474 9.134622 2.509990 10.489728 10.501861 27 C 8.074418 7.529740 2.484106 9.380819 8.907818 28 C 10.313894 10.123487 3.780464 11.671821 11.503572 29 C 9.393284 8.695337 3.763727 10.681454 10.061747 30 C 10.435635 9.928700 4.269674 11.760292 11.305886 31 C 11.783411 11.148100 5.704807 13.093044 12.514813 32 H 2.751406 3.851874 4.310040 3.981765 4.822139 33 H 4.138312 4.472209 3.620813 5.461272 5.724142 34 H 2.923600 4.159661 4.700343 4.202382 5.157157 35 H 4.563379 3.834229 4.110419 5.585210 4.990105 36 H 3.374200 3.007353 5.356600 4.161282 3.855845 37 H 4.556237 4.632469 4.321511 5.524828 5.586090 38 H 3.997426 2.871701 4.913503 5.045314 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414567 4.632628 7.091811 4.060824 5.146058 43 H 7.573217 8.317965 2.212405 8.918447 9.575400 44 H 5.569871 4.710402 8.037829 6.064818 5.264539 45 H 9.262245 9.535611 2.740301 10.628134 10.875715 46 H 7.297639 6.559061 2.673466 8.561860 7.928766 47 H 11.253153 11.158434 4.654719 12.618743 12.536239 48 H 9.718706 8.766116 4.630887 10.953015 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793273 8.844621 0.000000 24 C 7.844324 2.537824 9.783699 0.000000 25 C 2.091393 7.716371 5.337617 8.016581 0.000000 26 C 8.970032 3.031378 11.090908 1.400558 9.219891 27 C 7.913521 3.763515 9.722092 1.400302 7.724008 28 C 10.000747 4.411472 12.189550 2.421720 10.039203 29 C 9.061532 4.946476 10.952495 2.422072 8.679550 30 C 10.042890 5.207787 12.128158 2.794146 9.795123 31 C 11.275027 6.618961 13.399875 4.229302 10.875892 32 H 4.832795 4.220996 4.847040 5.694016 5.970497 33 H 3.238776 3.841942 6.110398 4.619041 3.884617 34 H 2.644441 4.520560 5.145929 5.959145 4.136297 35 H 6.343654 4.880921 5.734588 4.919090 6.513712 36 H 6.019734 5.791726 4.337012 6.413593 6.495824 37 H 6.910560 4.656842 5.955434 5.393347 7.551928 38 H 3.704336 5.656410 5.086937 5.589527 3.183995 39 H 4.594698 7.261944 3.369083 7.390193 4.181218 40 H 4.723396 8.516581 2.161418 9.974080 6.027782 41 H 5.582907 9.420940 2.144300 9.812206 5.307566 42 H 1.080323 6.936735 4.875447 8.215158 3.150750 43 H 7.627741 1.079889 9.814908 2.942624 8.520987 44 H 3.135670 8.553253 5.900998 8.606405 1.080418 45 H 9.185485 2.744344 11.344480 2.162237 9.660110 46 H 7.223737 4.025714 8.807945 2.146646 6.915030 47 H 10.900827 5.074523 13.184997 3.404343 11.001718 48 H 9.329003 5.884776 11.093805 3.405026 8.709143 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073706 7.528161 8.391180 33 H 5.758974 4.830517 6.833920 6.069259 6.967620 34 H 7.025233 6.364677 8.232679 7.674874 8.519514 35 H 6.212850 4.763069 7.164321 5.943661 7.049488 36 H 7.669944 6.423709 8.739154 7.662447 8.737020 37 H 6.492264 5.654852 7.606772 6.901466 7.786368 38 H 6.948999 5.179112 7.790946 6.255668 7.490805 39 H 8.783237 6.971788 9.664341 8.044712 9.337182 40 H 11.151330 10.208023 12.382160 11.535921 12.559339 41 H 11.193957 9.449614 12.122890 10.524906 11.819766 42 H 9.272527 8.450314 10.385393 9.655904 10.560198 43 H 2.929254 4.299332 4.257652 5.299994 5.282690 44 H 9.813497 8.163276 10.525541 8.999743 10.154591 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282093 3.310851 0.000000 34 H 9.883872 2.593217 1.778188 0.000000 35 H 8.298824 3.058448 4.284857 4.731617 0.000000 36 H 10.024748 2.492395 4.744210 4.530216 1.775857 37 H 9.105243 2.474203 4.898340 4.856636 1.774408 38 H 8.657927 4.034870 2.573320 3.479221 3.482202 39 H 10.487602 4.308086 4.508495 4.616909 3.521170 40 H 13.918810 4.511530 6.141417 4.677856 6.460453 41 H 12.965122 5.798291 6.571210 6.156878 5.546330 42 H 11.840552 4.756653 3.631757 2.540476 6.742610 43 H 6.622565 5.156267 4.672183 5.294768 5.939029 44 H 11.140216 6.907516 4.774927 5.187968 7.120481 45 H 4.583584 6.827933 6.013178 7.077863 6.645014 46 H 4.597191 5.590503 4.285743 5.829793 3.961735 47 H 2.675920 8.947397 7.748288 9.090566 8.164322 48 H 2.675821 8.060437 6.520182 8.177979 6.189034 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816085 0.000000 39 H 3.154574 4.693025 2.392686 0.000000 40 H 4.968626 6.177916 6.022882 4.948371 0.000000 41 H 4.521361 6.287893 4.732907 2.493788 4.298143 42 H 6.245742 7.042994 4.521806 5.253110 4.320213 43 H 6.830260 5.623420 6.644887 8.319736 9.356415 44 H 7.183599 8.308031 3.707793 4.555653 6.826800 45 H 7.949666 6.654825 7.500691 9.294886 11.201959 46 H 5.632555 5.100751 4.220697 5.945025 9.441379 47 H 9.706950 8.492603 8.837136 10.725137 13.291810 48 H 7.933033 7.349290 6.311252 8.010019 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040850 0.000000 43 H 10.464137 7.607841 0.000000 44 H 5.538034 4.166697 9.360855 0.000000 45 H 11.637432 9.366105 2.295010 10.335457 0.000000 46 H 8.426564 7.829786 4.766125 7.324179 4.295011 47 H 13.175869 11.238865 4.714298 11.498335 2.454710 48 H 10.460495 10.016915 6.315928 8.906143 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551926710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130781890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2699 1516. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000583 -0.000003533 -0.000002340 2 9 0.000000402 -0.000002309 -0.000000385 3 9 -0.000000346 0.000002042 0.000000500 4 8 -0.000000272 0.000001706 0.000000666 5 7 0.000000221 -0.000000956 0.000003346 6 7 -0.000000006 -0.000000413 -0.000001669 7 7 0.000000045 0.000000593 0.000004320 8 7 0.000000207 -0.000000806 0.000005764 9 7 -0.000000366 0.000001949 -0.000000609 10 6 -0.000000086 0.000000201 0.000000188 11 6 0.000000034 -0.000000402 -0.000001778 12 6 0.000000274 -0.000001308 0.000001547 13 6 -0.000000127 0.000000674 0.000000260 14 6 -0.000000278 0.000001189 -0.000003131 15 6 0.000000196 -0.000001227 -0.000001911 16 6 0.000000107 -0.000000555 -0.000000072 17 6 -0.000000395 0.000002438 0.000000658 18 6 0.000000245 -0.000001566 -0.000001843 19 6 0.000000079 -0.000000169 0.000000093 20 6 -0.000000500 0.000002939 0.000000688 21 6 0.000000448 -0.000001714 0.000004258 22 6 0.000000534 -0.000003326 -0.000002193 23 6 -0.000000313 0.000001617 0.000000408 24 6 0.000000116 -0.000000804 -0.000001588 25 6 -0.000000009 0.000000664 0.000005650 26 6 0.000000283 -0.000001793 -0.000002067 27 6 -0.000000171 0.000000896 -0.000000882 28 6 0.000000156 -0.000001071 -0.000001794 29 6 -0.000000323 0.000001592 -0.000000638 30 6 -0.000000163 0.000000608 -0.000001073 31 6 -0.000000230 0.000001377 -0.000000840 32 1 0.000000207 -0.000001408 -0.000002207 33 1 0.000000300 -0.000001512 0.000001649 34 1 0.000000500 -0.000002608 0.000001098 35 1 -0.000000448 0.000002204 -0.000002775 36 1 -0.000000375 0.000001779 -0.000003102 37 1 -0.000000232 0.000000712 -0.000004514 38 1 -0.000000276 0.000001816 0.000001959 39 1 -0.000000614 0.000003446 0.000000817 40 1 0.000000198 -0.000001189 -0.000000172 41 1 -0.000000747 0.000004305 0.000000979 42 1 0.000000591 -0.000002916 0.000003812 43 1 0.000000749 -0.000004454 -0.000002372 44 1 -0.000000149 0.000001665 0.000006700 45 1 0.000000490 -0.000003097 -0.000002667 46 1 -0.000000300 0.000001637 -0.000000497 47 1 0.000000280 -0.000001842 -0.000002204 48 1 -0.000000520 0.000002927 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000048 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 92 181 DE= -2.59D-11 DEPred=-2.62D-11 R= 9.89D-01 Trust test= 9.89D-01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00315 0.00457 0.00513 0.00663 0.00744 Eigenvalues --- 0.00904 0.00972 0.01387 0.01541 0.01728 Eigenvalues --- 0.01823 0.01881 0.01971 0.02102 0.02110 Eigenvalues --- 0.02150 0.02167 0.02192 0.02201 0.02206 Eigenvalues --- 0.02212 0.02228 0.02230 0.02253 0.02273 Eigenvalues --- 0.02280 0.02285 0.02330 0.02486 0.02505 Eigenvalues --- 0.02549 0.02744 0.03273 0.03804 0.03986 Eigenvalues --- 0.05049 0.05347 0.05422 0.05595 0.05638 Eigenvalues --- 0.05699 0.06110 0.06470 0.06577 0.07383 Eigenvalues --- 0.07900 0.08195 0.08710 0.09349 0.12316 Eigenvalues --- 0.14668 0.15442 0.15788 0.15936 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16053 0.16134 0.16203 0.16649 0.17188 Eigenvalues --- 0.18069 0.19917 0.21984 0.22198 0.22293 Eigenvalues --- 0.22841 0.23127 0.23394 0.24109 0.24339 Eigenvalues --- 0.24637 0.24855 0.24968 0.25042 0.25485 Eigenvalues --- 0.25636 0.25887 0.26258 0.27001 0.28087 Eigenvalues --- 0.29039 0.29229 0.29980 0.31334 0.32366 Eigenvalues --- 0.32680 0.33093 0.34146 0.34514 0.34540 Eigenvalues --- 0.34637 0.34682 0.34806 0.35186 0.35224 Eigenvalues --- 0.35490 0.35501 0.35534 0.35636 0.35696 Eigenvalues --- 0.35812 0.35946 0.36030 0.36088 0.36318 Eigenvalues --- 0.36660 0.41004 0.41829 0.42413 0.42720 Eigenvalues --- 0.43133 0.43578 0.44770 0.45998 0.46527 Eigenvalues --- 0.46895 0.47260 0.47664 0.47819 0.48121 Eigenvalues --- 0.48627 0.49049 0.50309 0.50487 0.52360 Eigenvalues --- 0.53478 0.53662 0.55687 0.56701 0.62192 Eigenvalues --- 0.64956 0.66469 1.29536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.70454811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14500532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 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0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.995774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700251 2.596332 2 9 0 -3.549669 -1.002020 1.765905 3 9 0 -6.991680 -0.957355 -1.399761 4 8 0 -0.814807 0.237208 -1.265017 5 7 0 -2.120129 2.019274 0.700953 6 7 0 1.556028 -1.052316 0.249753 7 7 0 -1.849541 2.725949 -0.421237 8 7 0 -3.659760 3.572181 0.623220 9 7 0 8.633998 0.988714 -1.670992 10 6 0 -1.514325 -0.222068 -0.134151 11 6 0 -0.878575 -1.580379 0.289268 12 6 0 -1.368074 0.817731 1.004639 13 6 0 -2.998789 -0.433048 -0.467718 14 6 0 -0.819048 -2.561656 -0.885897 15 6 0 0.489755 -1.407731 0.898005 16 6 0 -3.943015 -0.807281 0.486946 17 6 0 -3.470908 -0.246510 -1.766915 18 6 0 2.659377 -0.983847 1.074636 19 6 0 -5.286035 -0.989794 0.207498 20 6 0 -4.809999 -0.418946 -2.100431 21 6 0 -3.204894 2.529798 1.300470 22 6 0 2.418031 -1.299633 2.383136 23 6 0 -5.695225 -0.787691 -1.101165 24 6 0 3.954502 -0.573915 0.498157 25 6 0 -2.799936 3.644697 -0.422009 26 6 0 5.152635 -0.726654 1.207179 27 6 0 3.991166 -0.017177 -0.786189 28 6 0 6.358194 -0.324375 0.655401 29 6 0 5.191301 0.386605 -1.349589 30 6 0 6.380424 0.235342 -0.627571 31 6 0 7.626714 0.651695 -1.204704 32 1 0 -1.529836 -1.997153 1.062294 33 1 0 -0.314052 1.082041 1.108823 34 1 0 -1.736550 0.429504 1.953007 35 1 0 -0.160756 -2.178898 -1.666569 36 1 0 -1.815323 -2.714718 -1.307439 37 1 0 -0.436287 -3.526731 -0.545876 38 1 0 -1.013352 1.183874 -1.365562 39 1 0 -2.758254 0.035241 -2.532142 40 1 0 -5.982872 -1.277197 0.984349 41 1 0 -5.163834 -0.271700 -3.113477 42 1 0 -3.614423 2.120719 2.212631 43 1 0 3.102980 -1.306400 3.217977 44 1 0 -2.867359 4.390617 -1.200699 45 1 0 5.153019 -1.174013 2.194834 46 1 0 3.064992 0.097209 -1.336633 47 1 0 7.281090 -0.447442 1.210455 48 1 0 5.211057 0.819314 -2.343354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755896 4.676630 0.000000 4 O 4.599486 4.266339 6.292766 0.000000 5 N 5.073803 3.507981 6.083201 2.957138 0.000000 6 N 2.560102 5.326293 8.705931 3.094877 4.811692 7 N 5.960344 4.644543 6.400456 2.824265 1.353484 8 N 7.159484 4.716053 5.975854 4.772970 2.188156 9 N 9.347890 12.814720 15.748732 9.487333 11.060715 10 C 3.850936 2.891568 5.669554 1.406811 2.467390 11 C 2.834395 3.106397 6.372679 2.392382 3.829941 12 C 3.663051 2.941153 6.368439 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920823 4.113491 6.398376 2.824427 5.019544 15 C 1.744963 4.151481 7.839288 3.014361 4.312155 16 C 5.234457 1.352176 3.588390 3.734436 3.370182 17 C 6.251617 3.613560 3.610532 2.746044 3.612306 18 C 2.534284 6.247434 9.963244 4.362900 5.657035 19 C 6.542927 2.333184 2.343834 4.864742 4.395560 20 C 7.400461 4.108158 2.353839 4.134007 4.585638 21 C 5.943220 3.579000 5.813023 4.189297 1.340437 22 C 1.715500 6.006912 10.147419 5.110982 5.868541 23 C 7.498083 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622536 11.116115 5.149079 6.608093 25 C 7.097742 5.190476 6.301238 4.032664 2.089301 26 C 4.705409 8.724569 12.423113 6.530784 7.790345 27 C 4.969012 8.021677 11.040078 4.836462 6.611100 28 C 6.079410 9.992906 13.521963 7.446833 8.796404 29 C 6.287241 9.382917 12.256988 6.008560 7.767067 30 C 6.759310 10.289147 13.447377 7.223412 8.786739 31 C 8.190314 11.682073 14.707975 8.451905 10.025105 32 H 2.775153 2.359043 6.080677 3.304544 4.075622 33 H 3.333956 3.904393 7.419086 2.568972 2.075253 34 H 3.346744 2.317686 6.385986 3.352949 2.059646 35 H 4.388159 4.965043 6.944413 2.535073 5.202783 36 H 4.787447 3.922593 5.467314 3.117163 5.151430 37 H 3.827445 4.627272 7.092531 3.850673 5.928582 38 H 5.212724 4.584443 6.350310 0.972474 2.488641 39 H 6.458865 4.491710 4.493265 2.328816 3.846622 40 H 6.949313 2.570414 2.608443 5.836264 5.086042 41 H 8.353303 5.191075 2.597685 4.752876 5.390972 42 H 5.823616 3.155195 5.824928 4.845565 2.127998 43 H 2.452357 6.816077 11.106192 6.150530 6.684039 44 H 8.043650 6.192481 6.756512 4.633348 3.130160 45 H 4.439001 8.714949 12.667350 7.041097 8.082539 46 H 4.898497 7.388355 10.112010 3.882985 5.893350 47 H 6.779918 10.859163 14.518443 8.493541 9.732790 48 H 7.108317 9.846501 12.367445 6.149202 8.028324 6 7 8 9 10 6 N 0.000000 7 N 5.130635 0.000000 8 N 6.980680 2.254749 0.000000 9 N 7.612668 10.699741 12.770051 0.000000 10 C 3.203711 2.980871 4.424118 10.335199 0.000000 11 C 2.491527 4.471247 5.864758 10.046487 1.558355 12 C 3.552084 2.430273 3.603373 10.355176 1.549004 13 C 4.652378 3.361874 4.203438 11.780960 1.536038 14 C 3.034600 5.407087 6.926112 10.128257 2.553861 15 C 1.297494 4.929504 6.487950 8.869690 2.547053 16 C 5.509608 4.206084 4.390727 12.886564 2.574251 17 C 5.475981 3.643514 4.508970 12.168144 2.548477 18 C 1.379310 6.027483 7.803375 6.864807 4.411491 19 C 6.842479 5.100151 4.860988 14.184870 3.864185 20 C 6.815485 4.634045 4.966932 13.524311 3.842719 21 C 6.049953 2.199939 1.323682 12.303003 3.533967 22 C 2.314203 6.502460 7.985701 7.765999 4.791795 23 C 7.380765 5.253310 5.111272 14.450155 4.328392 24 C 2.458302 6.739533 8.670798 5.389314 5.516491 25 C 6.441088 1.321873 1.355382 11.804620 4.085036 26 C 3.736080 7.975128 9.822388 4.831795 6.819246 27 C 2.841581 6.463110 8.567765 4.832244 5.547753 28 C 4.873935 8.822161 10.749120 3.509358 7.912674 29 C 4.224167 7.477153 9.611511 3.509701 6.842016 30 C 5.069768 8.601047 10.653838 2.595168 7.923366 31 C 6.470882 9.732202 11.800637 1.160012 9.244897 32 H 3.327988 4.960924 5.978866 10.940283 2.140712 33 H 2.964909 2.720522 4.198853 9.370362 2.164795 34 H 3.992235 3.305066 3.917076 10.999744 2.197762 35 H 2.808705 5.334826 7.110630 9.347807 2.830130 36 H 4.068715 5.512475 6.830409 11.092155 2.771374 37 H 3.274917 6.411617 7.883661 10.194371 3.500355 38 H 3.769815 1.992224 4.082002 9.654157 1.934946 39 H 5.247357 3.538586 4.824828 11.464471 2.713656 40 H 7.577943 5.923283 5.389223 15.027910 4.725702 41 H 7.554947 5.217144 5.567814 13.930168 4.711450 42 H 6.376096 3.227751 2.152911 12.899139 3.925105 43 H 3.356780 7.350590 8.733153 7.730571 5.807929 44 H 7.162101 2.101103 2.150446 12.003139 4.923930 45 H 4.091025 8.431451 10.132196 5.633757 7.126278 46 H 2.472853 5.648085 7.819127 5.649814 4.745318 47 H 5.836536 9.803124 11.670665 3.492225 8.900454 48 H 4.856587 7.561867 9.750397 3.492463 7.155125 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910986 3.075242 0.000000 15 C 1.507546 2.900962 3.871065 2.495359 0.000000 16 C 3.166631 3.088526 1.393913 3.836886 4.492099 17 C 3.567532 3.638136 1.394850 3.628836 4.912950 18 C 3.672840 4.412589 5.890422 4.293321 2.217687 19 C 4.447604 4.387824 2.448954 4.860065 5.831913 20 C 4.745070 4.797674 2.438531 4.689775 6.168931 21 C 4.829891 2.528358 3.456505 6.032857 5.414475 22 C 3.915445 4.551711 6.182255 4.770530 2.436298 23 C 5.075607 5.073069 2.792454 5.193303 6.529557 24 C 4.941178 5.524764 7.021468 5.352897 3.586029 25 C 5.612393 3.475239 4.082847 6.531303 6.171833 26 C 6.160105 6.704162 8.326896 6.588565 4.722489 27 C 5.226336 5.711881 7.009554 5.442654 4.126746 28 C 7.354075 7.818029 9.424772 7.674232 5.972528 29 C 6.587736 6.982381 8.278109 6.710555 5.511429 30 C 7.538600 7.939930 9.404357 7.728022 6.302940 31 C 8.919307 9.263637 10.706125 9.042022 7.720026 32 H 1.093349 2.820118 2.635371 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184550 2.624789 34 H 2.746594 1.088989 2.863067 4.224716 3.073255 35 H 2.167668 4.191987 3.541139 1.090550 2.755885 36 H 2.171105 4.245461 2.704023 1.092561 3.447548 37 H 2.163648 4.706026 4.017885 1.092470 2.726263 38 H 3.224549 2.424405 2.713396 3.781114 3.754928 39 H 3.755499 3.879911 2.130493 3.635177 4.939396 40 H 5.160321 5.068087 3.424301 5.640278 6.474518 41 H 5.626256 5.705570 3.422498 5.392881 7.024643 42 H 4.988218 2.864107 3.752999 6.272131 5.569782 43 H 4.950271 5.422280 7.181830 5.813756 3.495924 44 H 6.467462 4.458350 4.880808 7.254569 7.021084 45 H 6.338488 6.921579 8.607565 6.861635 4.845866 46 H 4.583620 5.064857 6.148628 4.728477 3.726970 47 H 8.289286 8.743630 10.415968 8.629996 6.866004 48 H 7.054986 7.382006 8.513988 7.065218 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630846 6.796945 0.000000 19 C 1.383873 2.783067 7.992592 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513223 4.145781 6.840056 4.232406 4.778868 22 C 6.655888 7.280906 1.367532 8.011368 8.551164 23 C 2.364894 2.384049 8.635506 1.385959 1.384966 24 C 7.900972 7.770100 1.475710 9.254456 9.142929 25 C 4.685395 4.171386 7.312144 5.296741 4.834320 26 C 9.124477 9.134619 2.509990 10.489729 10.501859 27 C 8.074426 7.529739 2.484106 9.380824 8.907814 28 C 10.313897 10.123483 3.780464 11.671823 11.503568 29 C 9.393292 8.695335 3.763727 10.681458 10.061743 30 C 10.435640 9.928697 4.269674 11.760295 11.305882 31 C 11.783416 11.148096 5.704807 13.093047 12.514808 32 H 2.751409 3.851874 4.310040 3.981768 4.822140 33 H 4.138313 4.472209 3.620821 5.461272 5.724143 34 H 2.923603 4.159665 4.700348 4.202386 5.157161 35 H 4.563380 3.834227 4.110413 5.585210 4.990103 36 H 3.374197 3.007346 5.356597 4.161278 3.855838 37 H 4.556234 4.632463 4.321510 5.524824 5.586084 38 H 3.997424 2.871700 4.913503 5.045311 4.186119 39 H 3.350879 1.082974 6.587724 3.866006 2.145301 40 H 2.151569 3.865455 8.647697 1.082442 3.410000 41 H 3.839308 2.163299 8.902250 3.399921 1.083117 42 H 3.414549 4.632619 7.091821 4.060805 5.146048 43 H 7.573222 8.317964 2.212406 8.918452 9.575400 44 H 5.569858 4.710395 8.037837 6.064803 5.264529 45 H 9.262246 9.535608 2.740302 10.628136 10.875714 46 H 7.297650 6.559061 2.673466 8.561867 7.928764 47 H 11.253154 11.158430 4.654719 12.618743 12.536236 48 H 9.718715 8.766115 4.630887 10.953020 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793260 8.844624 0.000000 24 C 7.844341 2.537825 9.783699 0.000000 25 C 2.091393 7.716373 5.337604 8.016596 0.000000 26 C 8.970032 3.031376 11.090908 1.400558 9.219888 27 C 7.913564 3.763518 9.722093 1.400302 7.724054 28 C 10.000753 4.411472 12.189549 2.421720 10.039207 29 C 9.061577 4.946480 10.952494 2.422072 8.679598 30 C 10.042917 5.207788 12.128157 2.794147 9.795149 31 C 11.275056 6.618962 13.399874 4.229302 10.875922 32 H 4.832786 4.220997 4.847042 5.694017 5.970491 33 H 3.238779 3.841943 6.110399 4.619054 3.884619 34 H 2.644442 4.520561 5.145934 5.959154 4.136297 35 H 6.343651 4.880918 5.734587 4.919081 6.513712 36 H 6.019722 5.791727 4.337006 6.413587 6.495814 37 H 6.910552 4.656845 5.955428 5.393344 7.551924 38 H 3.704334 5.656406 5.086935 5.589530 3.183995 39 H 4.594695 7.261940 3.369082 7.390188 4.181217 40 H 4.723379 8.516588 2.161418 9.974086 6.027766 41 H 5.582899 9.420938 2.144300 9.812201 5.307558 42 H 1.080323 6.936741 4.875432 8.215175 3.150750 43 H 7.627747 1.079889 9.814911 2.942626 8.520990 44 H 3.135670 8.553255 5.900984 8.606421 1.080418 45 H 9.185467 2.744339 11.344481 2.162238 9.660089 46 H 7.223799 4.025718 8.807946 2.146646 6.915098 47 H 10.900822 5.074520 13.184996 3.404343 11.001710 48 H 9.329064 5.884780 11.093804 3.405026 8.709211 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803718 6.149688 8.073708 7.528158 8.391179 33 H 5.758969 4.830554 6.833920 6.069294 6.967637 34 H 7.025228 6.364704 8.232679 7.674901 8.519527 35 H 6.212854 4.763042 7.164322 5.943634 7.049475 36 H 7.669950 6.423687 8.739157 7.662425 8.737010 37 H 6.492278 5.654827 7.606781 6.901441 7.786361 38 H 6.948993 5.179131 7.790943 6.255686 7.490812 39 H 8.783232 6.971784 9.664335 8.044706 9.337176 40 H 11.151335 10.208031 12.382164 11.535928 12.559345 41 H 11.193952 9.449607 12.122885 10.524898 11.819759 42 H 9.272528 8.450355 10.385400 9.655948 10.560225 43 H 2.929249 4.299339 4.257650 5.300001 5.282693 44 H 9.813493 8.163323 10.525545 8.999793 10.154618 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282111 3.310851 0.000000 34 H 9.883887 2.593214 1.778188 0.000000 35 H 8.298811 3.058448 4.284860 4.731619 0.000000 36 H 10.024737 2.492396 4.744209 4.530215 1.775857 37 H 9.105234 2.474201 4.898342 4.856634 1.774408 38 H 8.657934 4.034869 2.573319 3.479222 3.482206 39 H 10.487595 4.308086 4.508496 4.616913 3.521167 40 H 13.918815 4.511534 6.141418 4.677860 6.460454 41 H 12.965114 5.798292 6.571211 6.156884 5.546326 42 H 11.840581 4.756642 3.631761 2.540476 6.742604 43 H 6.622568 5.156268 4.672183 5.294768 5.939025 44 H 11.140248 6.907511 4.774928 5.187968 7.120482 45 H 4.583583 6.827939 6.013158 7.077846 6.645030 46 H 4.597190 5.590497 4.285801 5.829834 3.961688 47 H 2.675920 8.947401 7.748280 9.090559 8.164329 48 H 2.675821 8.060432 6.520229 8.178014 6.188997 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980648 4.816087 0.000000 39 H 3.154567 4.693019 2.392686 0.000000 40 H 4.968624 6.177912 6.022880 4.948371 0.000000 41 H 4.521353 6.287885 4.732906 2.493788 4.298142 42 H 6.245727 7.042983 4.521804 5.253106 4.320192 43 H 6.830261 5.623422 6.644884 8.319732 9.356423 44 H 7.183590 8.308027 3.707792 4.555650 6.826784 45 H 7.949684 6.654856 7.500679 9.294882 11.201963 46 H 5.632519 5.100706 4.220731 5.945021 9.441388 47 H 9.706959 8.492622 8.837128 10.725131 13.291813 48 H 7.933002 7.349253 6.311280 8.010014 11.864780 41 42 43 44 45 41 H 0.000000 42 H 6.040842 0.000000 43 H 10.464135 7.607849 0.000000 44 H 5.538024 4.166697 9.360858 0.000000 45 H 11.637430 9.366088 2.294996 10.335435 0.000000 46 H 8.426556 7.829844 4.766134 7.324249 4.295011 47 H 13.175864 11.238861 4.714293 11.498326 2.454709 48 H 10.460485 10.016973 6.315936 8.906216 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833843 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552421229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131276092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2405 664. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000531 -0.000003541 -0.000002305 2 9 0.000000434 -0.000002309 -0.000000285 3 9 -0.000000393 0.000002063 0.000000473 4 8 -0.000000420 0.000001739 0.000000571 5 7 0.000000110 -0.000000885 0.000003130 6 7 0.000000115 -0.000000500 -0.000001543 7 7 -0.000000191 0.000000649 0.000003974 8 7 0.000000457 -0.000000759 0.000005730 9 7 -0.000000443 0.000001928 -0.000000565 10 6 0.000000116 0.000000167 0.000000229 11 6 -0.000000007 -0.000000324 -0.000001872 12 6 0.000000390 -0.000001508 0.000001475 13 6 -0.000000007 0.000000708 0.000000400 14 6 -0.000000280 0.000001173 -0.000003106 15 6 0.000000231 -0.000001257 -0.000001946 16 6 0.000000264 -0.000000555 0.000000109 17 6 -0.000000625 0.000002499 0.000000314 18 6 0.000000393 -0.000001443 -0.000001694 19 6 -0.000000376 -0.000000145 -0.000000303 20 6 -0.000000457 0.000002901 0.000000750 21 6 0.000000251 -0.000001552 0.000004525 22 6 0.000000553 -0.000003324 -0.000002390 23 6 -0.000000072 0.000001579 0.000000650 24 6 0.000000058 -0.000000888 -0.000001619 25 6 0.000000215 0.000000454 0.000005770 26 6 0.000000130 -0.000001820 -0.000002254 27 6 -0.000000194 0.000000913 -0.000000657 28 6 0.000000090 -0.000001125 -0.000001989 29 6 -0.000000262 0.000001656 -0.000000510 30 6 -0.000000078 0.000000623 -0.000001039 31 6 -0.000000172 0.000001410 -0.000000890 32 1 0.000000154 -0.000001482 -0.000002111 33 1 0.000000336 -0.000001481 0.000001650 34 1 0.000000409 -0.000002627 0.000001168 35 1 -0.000000462 0.000002221 -0.000002754 36 1 -0.000000424 0.000001748 -0.000003116 37 1 -0.000000196 0.000000701 -0.000004535 38 1 -0.000000239 0.000001871 0.000001970 39 1 -0.000000560 0.000003452 0.000000839 40 1 0.000000285 -0.000001168 -0.000000136 41 1 -0.000000712 0.000004295 0.000001032 42 1 0.000000535 -0.000002936 0.000003903 43 1 0.000000729 -0.000004427 -0.000002397 44 1 -0.000000190 0.000001664 0.000006725 45 1 0.000000517 -0.000003216 -0.000002657 46 1 -0.000000322 0.000001741 -0.000000481 47 1 0.000000306 -0.000001929 -0.000002232 48 1 -0.000000527 0.000003045 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006725 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000107 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.91D-11 DEPred=-2.00D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00315 0.00457 0.00513 0.00663 0.00744 Eigenvalues --- 0.00904 0.00972 0.01387 0.01541 0.01728 Eigenvalues --- 0.01823 0.01881 0.01971 0.02102 0.02110 Eigenvalues --- 0.02150 0.02167 0.02192 0.02201 0.02206 Eigenvalues --- 0.02212 0.02228 0.02230 0.02253 0.02273 Eigenvalues --- 0.02280 0.02285 0.02330 0.02486 0.02505 Eigenvalues --- 0.02549 0.02744 0.03273 0.03804 0.03986 Eigenvalues --- 0.05049 0.05347 0.05422 0.05595 0.05638 Eigenvalues --- 0.05699 0.06110 0.06470 0.06577 0.07383 Eigenvalues --- 0.07900 0.08195 0.08710 0.09349 0.12316 Eigenvalues --- 0.14668 0.15442 0.15788 0.15936 0.15975 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16053 0.16134 0.16203 0.16649 0.17188 Eigenvalues --- 0.18069 0.19917 0.21984 0.22198 0.22293 Eigenvalues --- 0.22841 0.23127 0.23394 0.24109 0.24339 Eigenvalues --- 0.24637 0.24855 0.24968 0.25042 0.25485 Eigenvalues --- 0.25636 0.25887 0.26258 0.27001 0.28087 Eigenvalues --- 0.29039 0.29229 0.29980 0.31334 0.32366 Eigenvalues --- 0.32680 0.33093 0.34146 0.34514 0.34540 Eigenvalues --- 0.34637 0.34682 0.34806 0.35186 0.35224 Eigenvalues --- 0.35490 0.35501 0.35534 0.35636 0.35696 Eigenvalues --- 0.35812 0.35946 0.36030 0.36088 0.36318 Eigenvalues --- 0.36660 0.41004 0.41829 0.42413 0.42720 Eigenvalues --- 0.43133 0.43578 0.44770 0.45998 0.46527 Eigenvalues --- 0.46895 0.47260 0.47664 0.47819 0.48121 Eigenvalues --- 0.48627 0.49049 0.50309 0.50487 0.52360 Eigenvalues --- 0.53478 0.53662 0.55687 0.56701 0.62192 Eigenvalues --- 0.64956 0.66469 1.29536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.55576958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14500529D-03 Quartic linear search produced a step of -0.87892. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 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2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 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0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 -0.00000 0.00000 0.02392 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 0.00000 -0.00000 3.13289 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.156221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700249 2.596334 2 9 0 -3.549665 -1.002027 1.765906 3 9 0 -6.991684 -0.957359 -1.399750 4 8 0 -0.814809 0.237197 -1.265024 5 7 0 -2.120124 2.019274 0.700938 6 7 0 1.556027 -1.052319 0.249754 7 7 0 -1.849533 2.725942 -0.421255 8 7 0 -3.659740 3.572196 0.623205 9 7 0 8.633994 0.988728 -1.670984 10 6 0 -1.514325 -0.222074 -0.134154 11 6 0 -0.878576 -1.580384 0.289270 12 6 0 -1.368074 0.817730 1.004631 13 6 0 -2.998790 -0.433055 -0.467717 14 6 0 -0.819051 -2.561665 -0.885891 15 6 0 0.489753 -1.407734 0.898007 16 6 0 -3.943013 -0.807287 0.486949 17 6 0 -3.470913 -0.246514 -1.766913 18 6 0 2.659375 -0.983846 1.074637 19 6 0 -5.286034 -0.989800 0.207504 20 6 0 -4.810005 -0.418950 -2.100426 21 6 0 -3.204881 2.529811 1.300458 22 6 0 2.418029 -1.299629 2.383139 23 6 0 -5.695229 -0.787696 -1.101157 24 6 0 3.954499 -0.573912 0.498160 25 6 0 -2.799918 3.644700 -0.422027 26 6 0 5.152636 -0.726686 1.207166 27 6 0 3.991158 -0.017137 -0.786170 28 6 0 6.358195 -0.324403 0.655390 29 6 0 5.191293 0.386647 -1.349569 30 6 0 6.380420 0.235351 -0.627565 31 6 0 7.626710 0.651707 -1.204697 32 1 0 -1.529838 -1.997154 1.062298 33 1 0 -0.314052 1.082038 1.108817 34 1 0 -1.736555 0.429508 1.952999 35 1 0 -0.160765 -2.178907 -1.666567 36 1 0 -1.815327 -2.714735 -1.307427 37 1 0 -0.436283 -3.526737 -0.545868 38 1 0 -1.013350 1.183863 -1.365569 39 1 0 -2.758260 0.035237 -2.532142 40 1 0 -5.982869 -1.277204 0.984358 41 1 0 -5.163843 -0.271703 -3.113470 42 1 0 -3.614412 2.120740 2.212622 43 1 0 3.102978 -1.306390 3.217980 44 1 0 -2.867337 4.390618 -1.200720 45 1 0 5.153023 -1.174075 2.194808 46 1 0 3.064981 0.097274 -1.336604 47 1 0 7.281094 -0.447497 1.210432 48 1 0 5.211045 0.819384 -2.343322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755893 4.676630 0.000000 4 O 4.599488 4.266339 6.292766 0.000000 5 N 5.073804 3.507991 6.083201 2.957136 0.000000 6 N 2.560102 5.326287 8.705932 3.094878 4.811688 7 N 5.960344 4.644554 6.400459 2.824262 1.353484 8 N 7.159485 4.716079 5.975874 4.772972 2.188156 9 N 9.347890 12.814713 15.748735 9.487333 11.060701 10 C 3.850936 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106391 6.372679 2.392382 3.829941 12 C 3.663052 2.941156 6.368437 2.407167 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855123 14 C 3.920823 4.113484 6.398379 2.824427 5.019544 15 C 1.744963 4.151475 7.839288 3.014362 4.312155 16 C 5.234453 1.352176 3.588391 3.734436 3.370187 17 C 6.251618 3.613560 3.610532 2.746044 3.612301 18 C 2.534284 6.247428 9.963244 4.362902 5.657030 19 C 6.542923 2.333184 2.343834 4.864742 4.395565 20 C 7.400461 4.108158 2.353839 4.134007 4.585633 21 C 5.943222 3.579022 5.813033 4.189299 1.340436 22 C 1.715500 6.006905 10.147418 5.110984 5.868539 23 C 7.498081 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622529 11.116116 5.149079 6.608085 25 C 7.097742 5.190495 6.301253 4.032664 2.089301 26 C 4.705410 8.724566 12.423113 6.530788 7.790354 27 C 4.969010 8.021666 11.040078 4.836456 6.611070 28 C 6.079410 9.992903 13.521964 7.446836 8.796408 29 C 6.287239 9.382907 12.256989 6.008556 7.767037 30 C 6.759309 10.289140 13.447379 7.223412 8.786726 31 C 8.190313 11.682066 14.707977 8.451905 10.025092 32 H 2.775152 2.359034 6.080676 3.304545 4.075624 33 H 3.333954 3.904393 7.419085 2.568975 2.075253 34 H 3.346749 2.317685 6.385978 3.352949 2.059645 35 H 4.388163 4.965034 6.944410 2.535068 5.202778 36 H 4.787444 3.922585 5.467318 3.117167 5.151434 37 H 3.827443 4.627268 7.092539 3.850671 5.928583 38 H 5.212724 4.584447 6.350314 0.972474 2.488637 39 H 6.458868 4.491710 4.493266 2.328815 3.846613 40 H 6.949306 2.570413 2.608444 5.836263 5.086048 41 H 8.353304 5.191075 2.597685 4.752875 5.390965 42 H 5.823620 3.155221 5.824937 4.845568 2.127998 43 H 2.452357 6.816070 11.106190 6.150531 6.684036 44 H 8.043649 6.192501 6.756531 4.633348 3.130160 45 H 4.439002 8.714949 12.667349 7.041104 8.082561 46 H 4.898495 7.388341 10.112010 3.882972 5.893300 47 H 6.779918 10.859162 14.518444 8.493547 9.732803 48 H 7.108315 9.846489 12.367447 6.149194 8.028281 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980676 2.254749 0.000000 9 N 7.612669 10.699723 12.770024 0.000000 10 C 3.203710 2.980870 4.424124 10.335196 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552082 2.430273 3.603374 10.355169 1.549004 13 C 4.652378 3.361876 4.203451 11.780959 1.536038 14 C 3.034602 5.407085 6.926120 10.128264 2.553860 15 C 1.297494 4.929502 6.487951 8.869690 2.547053 16 C 5.509605 4.206091 4.390749 12.886561 2.574251 17 C 5.475983 3.643510 4.508977 12.168147 2.548477 18 C 1.379310 6.027476 7.803366 6.864806 4.411490 19 C 6.842478 5.100159 4.861013 14.184868 3.864185 20 C 6.815487 4.634043 4.966943 13.524314 3.842719 21 C 6.049949 2.199939 1.323682 12.302983 3.533973 22 C 2.314203 6.502456 7.985694 7.765998 4.791795 23 C 7.380765 5.253313 5.111291 14.450156 4.328392 24 C 2.458302 6.739522 8.670784 5.389314 5.516489 25 C 6.441082 1.321873 1.355381 11.804594 4.085040 26 C 3.736077 7.975134 9.822391 4.831795 6.819249 27 C 2.841585 6.463074 8.567724 4.832244 5.547745 28 C 4.873932 8.822163 10.749118 3.509358 7.912675 29 C 4.224170 7.477118 9.611469 3.509701 6.842009 30 C 5.069768 8.601031 10.653815 2.595168 7.923364 31 C 6.470883 9.732184 11.800611 1.160012 9.244895 32 H 3.327988 4.960924 5.978875 10.940284 2.140712 33 H 2.964905 2.720523 4.198849 9.370354 2.164796 34 H 3.992236 3.305066 3.917076 10.999739 2.197761 35 H 2.808712 5.334818 7.110630 9.347819 2.830126 36 H 4.068718 5.512480 6.830424 11.092165 2.771377 37 H 3.274913 6.411615 7.883671 10.194373 3.500355 38 H 3.769812 1.992220 4.082002 9.654149 1.934947 39 H 5.247361 3.538577 4.824827 11.464476 2.713656 40 H 7.577940 5.923292 5.389252 15.027907 4.725701 41 H 7.554951 5.217140 5.567820 13.930174 4.711450 42 H 6.376095 3.227751 2.152911 12.899120 3.925111 43 H 3.356780 7.350584 8.733144 7.730568 5.807928 44 H 7.162094 2.101104 2.150446 12.003109 4.923934 45 H 4.091019 8.431471 10.132217 5.633758 7.126283 46 H 2.472861 5.648027 7.819067 5.649815 4.745305 47 H 5.836532 9.803136 11.670673 3.492225 8.900457 48 H 4.856591 7.561816 9.750337 3.492463 7.155115 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910986 3.075242 0.000000 15 C 1.507546 2.900962 3.871064 2.495359 0.000000 16 C 3.166628 3.088525 1.393913 3.836883 4.492096 17 C 3.567535 3.638132 1.394850 3.628842 4.912953 18 C 3.672840 4.412586 5.890421 4.293324 2.217687 19 C 4.447602 4.387823 2.448954 4.860063 5.831911 20 C 4.745072 4.797671 2.438531 4.689780 6.168932 21 C 4.829896 2.528359 3.456514 6.032863 5.414476 22 C 3.915445 4.551710 6.182254 4.770532 2.436298 23 C 5.075607 5.073067 2.792453 5.193305 6.529556 24 C 4.941178 5.524759 7.021467 5.352900 3.586029 25 C 5.612396 3.475239 4.082856 6.531307 6.171832 26 C 6.160102 6.704170 8.326897 6.588557 4.722487 27 C 5.226340 5.711860 7.009549 5.442672 4.126748 28 C 7.354073 7.818034 9.424773 7.674226 5.972527 29 C 6.587739 6.982362 8.278105 6.710572 5.511431 30 C 7.538601 7.939923 9.404356 7.728028 6.302940 31 C 8.919308 9.263629 10.706124 9.042028 7.720026 32 H 1.093349 2.820118 2.635370 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184550 2.624787 34 H 2.746595 1.088989 2.863062 4.224716 3.073258 35 H 2.167668 4.191984 3.541134 1.090550 2.755889 36 H 2.171105 4.245463 2.704027 1.092561 3.447548 37 H 2.163648 4.706026 4.017888 1.092470 2.726260 38 H 3.224549 2.424403 2.713399 3.781115 3.754926 39 H 3.755504 3.879907 2.130493 3.635186 4.939400 40 H 5.160317 5.068086 3.424301 5.640274 6.474514 41 H 5.626259 5.705566 3.422498 5.392889 7.024646 42 H 4.988225 2.864107 3.753008 6.272140 5.569785 43 H 4.950271 5.422278 7.181828 5.813758 3.495924 44 H 6.467465 4.458351 4.880818 7.254573 7.021082 45 H 6.338482 6.921597 8.607567 6.861616 4.845862 46 H 4.583628 5.064821 6.148621 4.728510 3.726974 47 H 8.289282 8.743641 10.415970 8.629985 6.866002 48 H 7.054992 7.381978 8.513982 7.065243 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383874 2.783068 7.992589 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513241 4.145784 6.840050 4.232424 4.778873 22 C 6.655884 7.280907 1.367531 8.011365 8.551164 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900968 7.770102 1.475710 9.254453 9.142931 25 C 4.685412 4.171391 7.312135 5.296760 4.834327 26 C 9.124475 9.134622 2.509990 10.489728 10.501861 27 C 8.074419 7.529739 2.484106 9.380819 8.907816 28 C 10.313895 10.123486 3.780464 11.671822 11.503571 29 C 9.393286 8.695336 3.763727 10.681454 10.061745 30 C 10.435636 9.928699 4.269674 11.760293 11.305885 31 C 11.783413 11.148099 5.704807 13.093045 12.514811 32 H 2.751404 3.851876 4.310040 3.981764 4.822141 33 H 4.138312 4.472209 3.620816 5.461272 5.724142 34 H 2.923598 4.159658 4.700349 4.202380 5.157153 35 H 4.563373 3.834226 4.110421 5.585204 4.990101 36 H 3.374194 3.007358 5.356600 4.161277 3.855848 37 H 4.556235 4.632472 4.321507 5.524827 5.586093 38 H 3.997428 2.871702 4.913500 5.045316 4.186122 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414566 4.632622 7.091816 4.060822 5.146051 43 H 7.573217 8.317964 2.212405 8.918448 9.575400 44 H 5.569876 4.710401 8.037827 6.064824 5.264539 45 H 9.262246 9.535611 2.740301 10.628135 10.875715 46 H 7.297641 6.559060 2.673466 8.561861 7.928765 47 H 11.253154 11.158433 4.654719 12.618743 12.536238 48 H 9.718707 8.766115 4.630887 10.953015 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793271 8.844622 0.000000 24 C 7.844330 2.537825 9.783699 0.000000 25 C 2.091393 7.716366 5.337618 8.016582 0.000000 26 C 8.970038 3.031378 11.090909 1.400558 9.219892 27 C 7.913530 3.763515 9.722092 1.400302 7.724013 28 C 10.000754 4.411473 12.189550 2.421720 10.039205 29 C 9.061541 4.946476 10.952494 2.422072 8.679556 30 C 10.042899 5.207787 12.128157 2.794146 9.795127 31 C 11.275036 6.618961 13.399875 4.229302 10.875898 32 H 4.832795 4.220996 4.847041 5.694016 5.970497 33 H 3.238776 3.841939 6.110397 4.619048 3.884617 34 H 2.644441 4.520564 5.145926 5.959153 4.136297 35 H 6.343651 4.880925 5.734583 4.919091 6.513709 36 H 6.019733 5.791727 4.337010 6.413592 6.495826 37 H 6.910560 4.656843 5.955435 5.393342 7.551928 38 H 3.704334 5.656404 5.086939 5.589525 3.183994 39 H 4.594692 7.261943 3.369083 7.390192 4.181213 40 H 4.723399 8.516582 2.161418 9.974081 6.027788 41 H 5.582900 9.420940 2.144300 9.812204 5.307562 42 H 1.080323 6.936738 4.875441 8.215166 3.150750 43 H 7.627740 1.079889 9.814908 2.942624 8.520981 44 H 3.135670 8.553248 5.901001 8.606405 1.080418 45 H 9.185489 2.744345 11.344481 2.162237 9.660108 46 H 7.223746 4.025714 8.807944 2.146646 6.915036 47 H 10.900833 5.074523 13.184997 3.404343 11.001719 48 H 9.329014 5.884776 11.093804 3.405026 8.709151 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073706 7.528161 8.391180 33 H 5.758978 4.830528 6.833926 6.069271 6.967629 34 H 7.025240 6.364687 8.232687 7.674885 8.519524 35 H 6.212852 4.763068 7.164322 5.943659 7.049487 36 H 7.669944 6.423707 8.739154 7.662445 8.737018 37 H 6.492259 5.654845 7.606766 6.901457 7.786361 38 H 6.948996 5.179113 7.790944 6.255669 7.490805 39 H 8.783236 6.971787 9.664339 8.044710 9.337180 40 H 11.151332 10.208024 12.382161 11.535922 12.559341 41 H 11.193956 9.449612 12.122889 10.524903 11.819764 42 H 9.272535 8.450324 10.385402 9.655916 10.560209 43 H 2.929254 4.299332 4.257652 5.299994 5.282690 44 H 9.813495 8.163279 10.525541 8.999747 10.154593 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282103 3.310849 0.000000 34 H 9.883883 2.593215 1.778188 0.000000 35 H 8.298823 3.058448 4.284859 4.731617 0.000000 36 H 10.024747 2.492393 4.744212 4.530215 1.775857 37 H 9.105235 2.474205 4.898340 4.856637 1.774408 38 H 8.657927 4.034869 2.573320 3.479221 3.482201 39 H 10.487600 4.308089 4.508495 4.616906 3.521169 40 H 13.918811 4.511529 6.141417 4.677854 6.460447 41 H 12.965120 5.798294 6.571209 6.156875 5.546326 42 H 11.840564 4.756652 3.631758 2.540476 6.742607 43 H 6.622565 5.156268 4.672177 5.294770 5.939033 44 H 11.140220 6.907516 4.774927 5.187968 7.120478 45 H 4.583584 6.827933 6.013180 7.077869 6.645017 46 H 4.597191 5.590503 4.285756 5.829804 3.961731 47 H 2.675920 8.947397 7.748293 9.090574 8.164324 48 H 2.675821 8.060437 6.520195 8.177990 6.189030 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980655 4.816085 0.000000 39 H 3.154583 4.693029 2.392686 0.000000 40 H 4.968619 6.177914 6.022884 4.948371 0.000000 41 H 4.521366 6.287897 4.732908 2.493788 4.298143 42 H 6.245739 7.042994 4.521804 5.253104 4.320213 43 H 6.830261 5.623421 6.644880 8.319734 9.356416 44 H 7.183603 8.308031 3.707792 4.555648 6.826808 45 H 7.949666 6.654822 7.500687 9.294885 11.201961 46 H 5.632553 5.100742 4.220699 5.945023 9.441380 47 H 9.706950 8.492598 8.837133 10.725136 13.291812 48 H 7.933031 7.349281 6.311255 8.010017 11.864774 41 42 43 44 45 41 H 0.000000 42 H 6.040842 0.000000 43 H 10.464136 7.607843 0.000000 44 H 5.538031 4.166697 9.360847 0.000000 45 H 11.637431 9.366111 2.295011 10.335454 0.000000 46 H 8.426561 7.829796 4.766125 7.324184 4.295011 47 H 13.175868 11.238874 4.714298 11.498334 2.454710 48 H 10.460492 10.016928 6.315928 8.906150 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551427416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130282605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000594 -0.000003523 -0.000002335 2 9 0.000000397 -0.000002271 -0.000000346 3 9 -0.000000344 0.000002048 0.000000510 4 8 -0.000000284 0.000001700 0.000000693 5 7 0.000000242 -0.000000795 0.000003483 6 7 -0.000000016 -0.000000318 -0.000001696 7 7 -0.000000032 0.000000524 0.000004165 8 7 0.000000298 -0.000000832 0.000005869 9 7 -0.000000341 0.000001980 -0.000000601 10 6 -0.000000044 0.000000168 0.000000154 11 6 0.000000026 -0.000000451 -0.000001802 12 6 0.000000222 -0.000001389 0.000001536 13 6 -0.000000157 0.000000713 0.000000221 14 6 -0.000000295 0.000001191 -0.000003142 15 6 0.000000188 -0.000001203 -0.000001904 16 6 0.000000104 -0.000000537 -0.000000077 17 6 -0.000000375 0.000002403 0.000000660 18 6 0.000000169 -0.000001549 -0.000001805 19 6 0.000000063 -0.000000130 0.000000103 20 6 -0.000000466 0.000002915 0.000000688 21 6 0.000000364 -0.000001711 0.000004254 22 6 0.000000567 -0.000003432 -0.000002175 23 6 -0.000000333 0.000001613 0.000000395 24 6 0.000000165 -0.000000825 -0.000001582 25 6 -0.000000005 0.000000646 0.000005614 26 6 0.000000307 -0.000001769 -0.000002035 27 6 -0.000000156 0.000000878 -0.000000951 28 6 0.000000165 -0.000001092 -0.000001927 29 6 -0.000000248 0.000001666 -0.000000545 30 6 -0.000000097 0.000000645 -0.000001103 31 6 -0.000000384 0.000001311 -0.000000778 32 1 0.000000234 -0.000001434 -0.000002184 33 1 0.000000317 -0.000001496 0.000001618 34 1 0.000000523 -0.000002609 0.000001125 35 1 -0.000000434 0.000002197 -0.000002757 36 1 -0.000000367 0.000001791 -0.000003104 37 1 -0.000000244 0.000000705 -0.000004515 38 1 -0.000000292 0.000001823 0.000001930 39 1 -0.000000603 0.000003408 0.000000818 40 1 0.000000191 -0.000001160 -0.000000167 41 1 -0.000000741 0.000004272 0.000000973 42 1 0.000000639 -0.000002862 0.000003808 43 1 0.000000754 -0.000004471 -0.000002394 44 1 -0.000000163 0.000001652 0.000006687 45 1 0.000000484 -0.000003170 -0.000002690 46 1 -0.000000331 0.000001692 -0.000000471 47 1 0.000000278 -0.000001894 -0.000002222 48 1 -0.000000540 0.000002982 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000001847 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 0.000000062 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 92 183 DE= -4.96D-11 DEPred=-5.16D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00287 0.00363 0.00501 0.00665 0.00740 Eigenvalues --- 0.00886 0.00951 0.01405 0.01542 0.01732 Eigenvalues --- 0.01834 0.01877 0.01973 0.02102 0.02113 Eigenvalues --- 0.02150 0.02167 0.02193 0.02201 0.02209 Eigenvalues --- 0.02212 0.02227 0.02230 0.02253 0.02273 Eigenvalues --- 0.02280 0.02286 0.02330 0.02488 0.02504 Eigenvalues --- 0.02551 0.02761 0.03276 0.03764 0.03982 Eigenvalues --- 0.05047 0.05347 0.05412 0.05594 0.05635 Eigenvalues --- 0.05700 0.06100 0.06471 0.06580 0.07373 Eigenvalues --- 0.07906 0.08188 0.08735 0.09351 0.12320 Eigenvalues --- 0.14675 0.15441 0.15812 0.15938 0.15976 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16025 Eigenvalues --- 0.16053 0.16136 0.16211 0.16678 0.17188 Eigenvalues --- 0.18065 0.19908 0.21974 0.22062 0.22304 Eigenvalues --- 0.22840 0.23112 0.23405 0.24111 0.24302 Eigenvalues --- 0.24651 0.24861 0.24983 0.25056 0.25481 Eigenvalues --- 0.25633 0.25905 0.26261 0.27001 0.28127 Eigenvalues --- 0.29035 0.29237 0.29978 0.31364 0.32372 Eigenvalues --- 0.32673 0.33121 0.34172 0.34515 0.34540 Eigenvalues --- 0.34646 0.34686 0.34812 0.35188 0.35243 Eigenvalues --- 0.35490 0.35501 0.35539 0.35636 0.35698 Eigenvalues --- 0.35815 0.35967 0.36040 0.36094 0.36318 Eigenvalues --- 0.36699 0.41038 0.41861 0.42432 0.42720 Eigenvalues --- 0.43144 0.43586 0.44831 0.45999 0.46526 Eigenvalues --- 0.46895 0.47331 0.47665 0.47819 0.48124 Eigenvalues --- 0.48724 0.49049 0.50471 0.50593 0.52362 Eigenvalues --- 0.53493 0.53825 0.55803 0.56804 0.62270 Eigenvalues --- 0.65036 0.66804 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.62588682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86654199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 -0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 -0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75780 0.00000 0.00000 -0.00000 -0.00000 -0.75780 D7 1.35527 0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03750 -0.00000 0.00000 0.00001 0.00001 3.03750 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02780 0.00000 0.00000 0.00000 0.00000 -1.02779 D11 1.05868 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-0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000021 0.000004 NO Predicted change in Energy=-1.614778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700265 2.596328 2 9 0 -3.549661 -1.001993 1.765917 3 9 0 -6.991690 -0.957360 -1.399730 4 8 0 -0.814814 0.237187 -1.265038 5 7 0 -2.120118 2.019274 0.700924 6 7 0 1.556025 -1.052320 0.249752 7 7 0 -1.849539 2.725934 -0.421278 8 7 0 -3.659726 3.572203 0.623204 9 7 0 8.633993 0.988752 -1.670962 10 6 0 -1.514325 -0.222076 -0.134162 11 6 0 -0.878578 -1.580386 0.289265 12 6 0 -1.368063 0.817732 1.004616 13 6 0 -2.998792 -0.433055 -0.467717 14 6 0 -0.819054 -2.561670 -0.885894 15 6 0 0.489752 -1.407739 0.898002 16 6 0 -3.943013 -0.807270 0.486957 17 6 0 -3.470917 -0.246533 -1.766915 18 6 0 2.659373 -0.983853 1.074636 19 6 0 -5.286036 -0.989782 0.207520 20 6 0 -4.810010 -0.418969 -2.100421 21 6 0 -3.204863 2.529821 1.300457 22 6 0 2.418027 -1.299646 2.383135 23 6 0 -5.695233 -0.787697 -1.101144 24 6 0 3.954498 -0.573914 0.498162 25 6 0 -2.799920 3.644696 -0.422041 26 6 0 5.152636 -0.726712 1.207160 27 6 0 3.991154 -0.017108 -0.786155 28 6 0 6.358195 -0.324422 0.655389 29 6 0 5.191288 0.386683 -1.349549 30 6 0 6.380418 0.235363 -0.627553 31 6 0 7.626708 0.651726 -1.204680 32 1 0 -1.529841 -1.997154 1.062294 33 1 0 -0.314041 1.082041 1.108792 34 1 0 -1.736536 0.429515 1.952990 35 1 0 -0.160767 -2.178915 -1.666571 36 1 0 -1.815331 -2.714739 -1.307430 37 1 0 -0.436287 -3.526743 -0.545870 38 1 0 -1.013354 1.183853 -1.365588 39 1 0 -2.758266 0.035204 -2.532149 40 1 0 -5.982869 -1.277171 0.984380 41 1 0 -5.163851 -0.271737 -3.113466 42 1 0 -3.614383 2.120756 2.212628 43 1 0 3.102977 -1.306411 3.217976 44 1 0 -2.867348 4.390609 -1.200739 45 1 0 5.153024 -1.174126 2.194790 46 1 0 3.064975 0.097322 -1.336582 47 1 0 7.281096 -0.447534 1.210424 48 1 0 5.211040 0.819445 -2.343291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755886 4.676631 0.000000 4 O 4.599499 4.266339 6.292764 0.000000 5 N 5.073814 3.507971 6.083200 2.957137 0.000000 6 N 2.560102 5.326286 8.705932 3.094882 4.811681 7 N 5.960360 4.644532 6.400448 2.824261 1.353484 8 N 7.159491 4.716055 5.975883 4.772977 2.188155 9 N 9.347888 12.814704 15.748742 9.487337 11.060683 10 C 3.850941 2.891568 5.669553 1.406811 2.467389 11 C 2.834395 3.106401 6.372677 2.392383 3.829940 12 C 3.663061 2.941148 6.368439 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419649 2.855120 14 C 3.920818 4.113503 6.398380 2.824424 5.019543 15 C 1.744964 4.151477 7.839285 3.014368 4.312154 16 C 5.234451 1.352176 3.588391 3.734435 3.370175 17 C 6.251616 3.613560 3.610532 2.746043 3.612308 18 C 2.534284 6.247424 9.963243 4.362910 5.657028 19 C 6.542918 2.333184 2.343834 4.864741 4.395555 20 C 7.400456 4.108158 2.353839 4.134005 4.585639 21 C 5.943225 3.579001 5.813046 4.189304 1.340436 22 C 1.715500 6.006901 10.147414 5.110996 5.868545 23 C 7.498075 3.587400 1.341171 4.989563 4.889579 24 C 3.981524 7.622523 11.116116 5.149086 6.608077 25 C 7.097755 5.190471 6.301248 4.032668 2.089301 26 C 4.705409 8.724562 12.423113 6.530798 7.790357 27 C 4.969009 8.021656 11.040082 4.836458 6.611044 28 C 6.079410 9.992897 13.521965 7.446845 8.796406 29 C 6.287238 9.382897 12.256995 6.008557 7.767011 30 C 6.759308 10.289131 13.447383 7.223417 8.786711 31 C 8.190312 11.682057 14.707983 8.451910 10.025075 32 H 2.775151 2.359048 6.080669 3.304545 4.075624 33 H 3.333975 3.904389 7.419086 2.568973 2.075253 34 H 3.346749 2.317678 6.385984 3.352949 2.059645 35 H 4.388160 4.965050 6.944415 2.535065 5.202776 36 H 4.787440 3.922609 5.467321 3.117162 5.151433 37 H 3.827435 4.627290 7.092539 3.850669 5.928582 38 H 5.212737 4.584441 6.350312 0.972474 2.488639 39 H 6.458867 4.491710 4.493266 2.328814 3.846626 40 H 6.949300 2.570413 2.608445 5.836262 5.086034 41 H 8.353299 5.191075 2.597685 4.752874 5.390975 42 H 5.823617 3.155202 5.824958 4.845573 2.127998 43 H 2.452358 6.816065 11.106185 6.150544 6.684044 44 H 8.043665 6.192476 6.756520 4.633352 3.130160 45 H 4.439002 8.714947 12.667346 7.041115 8.082576 46 H 4.898494 7.388329 10.112015 3.882969 5.893261 47 H 6.779918 10.859157 14.518445 8.493557 9.732808 48 H 7.108314 9.846477 12.367455 6.149192 8.028244 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980669 2.254748 0.000000 9 N 7.612670 10.699717 12.770001 0.000000 10 C 3.203708 2.980867 4.424127 10.335193 0.000000 11 C 2.491527 4.471245 5.864766 10.046490 1.558355 12 C 3.552071 2.430273 3.603374 10.355148 1.549003 13 C 4.652377 3.361867 4.203455 11.780959 1.536038 14 C 3.034606 5.407081 6.926124 10.128274 2.553860 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509604 4.206073 4.390739 12.886558 2.574251 17 C 5.475983 3.643510 4.508997 12.168154 2.548477 18 C 1.379310 6.027484 7.803361 6.864806 4.411491 19 C 6.842477 5.100141 4.861006 14.184868 3.864185 20 C 6.815486 4.634040 4.966965 13.524324 3.842718 21 C 6.049939 2.199939 1.323682 12.302956 3.533976 22 C 2.314203 6.502472 7.985697 7.765996 4.791798 23 C 7.380765 5.253302 5.111300 14.450162 4.328392 24 C 2.458302 6.739525 8.670774 5.389313 5.516488 25 C 6.441081 1.321873 1.355381 11.804584 4.085041 26 C 3.736076 7.975151 9.822393 4.831795 6.819250 27 C 2.841588 6.463058 8.567696 4.832244 5.547739 28 C 4.873932 8.822175 10.749114 3.509358 7.912675 29 C 4.224173 7.477100 9.611438 3.509702 6.842003 30 C 5.069769 8.601028 10.653797 2.595168 7.923361 31 C 6.470884 9.732179 11.800591 1.160012 9.244891 32 H 3.327988 4.960922 5.978875 10.940285 2.140712 33 H 2.964894 2.720524 4.198846 9.370328 2.164796 34 H 3.992219 3.305065 3.917075 10.999711 2.197761 35 H 2.808716 5.334814 7.110635 9.347831 2.830126 36 H 4.068722 5.512473 6.830430 11.092176 2.771377 37 H 3.274918 6.411612 7.883674 10.194386 3.500355 38 H 3.769815 1.992220 4.082008 9.654150 1.934947 39 H 5.247361 3.538586 4.824856 11.464486 2.713655 40 H 7.577939 5.923271 5.389236 15.027904 4.725701 41 H 7.554951 5.217142 5.567851 13.930188 4.711450 42 H 6.376081 3.227751 2.152911 12.899086 3.925116 43 H 3.356780 7.350604 8.733148 7.730564 5.807933 44 H 7.162097 2.101104 2.150446 12.003107 4.923934 45 H 4.091016 8.431499 10.132230 5.633758 7.126286 46 H 2.472865 5.647994 7.819026 5.649815 4.745294 47 H 5.836531 9.803155 11.670677 3.492225 8.900459 48 H 4.856594 7.561786 9.750295 3.492463 7.155106 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871063 2.495359 0.000000 16 C 3.166631 3.088522 1.393913 3.836895 4.492095 17 C 3.567529 3.638137 1.394850 3.628834 4.912950 18 C 3.672840 4.412579 5.890421 4.293325 2.217687 19 C 4.447604 4.387822 2.448954 4.860073 5.831910 20 C 4.745066 4.797675 2.438531 4.689773 6.168929 21 C 4.829898 2.528359 3.456521 6.032868 5.414473 22 C 3.915445 4.551713 6.182254 4.770529 2.436298 23 C 5.075604 5.073069 2.792453 5.193307 6.529554 24 C 4.941178 5.524747 7.021467 5.352904 3.586028 25 C 5.612397 3.475239 4.082853 6.531307 6.171835 26 C 6.160100 6.704167 8.326898 6.588553 4.722486 27 C 5.226343 5.711833 7.009548 5.442688 4.126749 28 C 7.354072 7.818027 9.424774 7.674225 5.972526 29 C 6.587742 6.982334 8.278104 6.710587 5.511432 30 C 7.538602 7.939905 9.404355 7.728036 6.302940 31 C 8.919310 9.263609 10.706125 9.042037 7.720027 32 H 1.093349 2.820121 2.635367 2.149264 2.110250 33 H 2.842332 1.091639 3.462483 4.184549 2.624789 34 H 2.746593 1.088989 2.863064 4.224716 3.073248 35 H 2.167667 4.191980 3.541138 1.090550 2.755889 36 H 2.171105 4.245464 2.704030 1.092561 3.447548 37 H 2.163648 4.706026 4.017890 1.092471 2.726260 38 H 3.224550 2.424403 2.713398 3.781112 3.754932 39 H 3.755494 3.879913 2.130493 3.635169 4.939397 40 H 5.160321 5.068082 3.424301 5.640288 6.474513 41 H 5.626251 5.705572 3.422498 5.392878 7.024642 42 H 4.988227 2.864108 3.753019 6.272146 5.569779 43 H 4.950271 5.422283 7.181829 5.813755 3.495925 44 H 6.467465 4.458351 4.880813 7.254573 7.021087 45 H 6.338477 6.921603 8.607568 6.861604 4.845858 46 H 4.583633 5.064783 6.148617 4.728535 3.726976 47 H 8.289280 8.743638 10.415971 8.629980 6.866000 48 H 7.054997 7.381943 8.513980 7.065265 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630840 6.796948 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390730 8.135832 2.424668 0.000000 21 C 3.513235 4.145804 6.840041 4.232422 4.778894 22 C 6.655881 7.280908 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635504 1.385958 1.384967 24 C 7.900965 7.770105 1.475710 9.254452 9.142934 25 C 4.685396 4.171401 7.312140 5.296745 4.834335 26 C 9.124473 9.134624 2.509989 10.489726 10.501863 27 C 8.074415 7.529743 2.484106 9.380818 8.907822 28 C 10.313893 10.123491 3.780463 11.671821 11.503575 29 C 9.393281 8.695341 3.763727 10.681453 10.061752 30 C 10.435633 9.928704 4.269674 11.760292 11.305891 31 C 11.783410 11.148106 5.704807 13.093044 12.514819 32 H 2.751406 3.851866 4.310040 3.981763 4.822131 33 H 4.138310 4.472211 3.620811 5.461271 5.724144 34 H 2.923598 4.159664 4.700333 4.202382 5.157160 35 H 4.563384 3.834222 4.110423 5.585215 4.990099 36 H 3.374211 3.007347 5.356601 4.161291 3.855840 37 H 4.556247 4.632462 4.321509 5.524837 5.586084 38 H 3.997423 2.871704 4.913509 5.045311 4.186122 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647689 1.082442 3.410001 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414568 4.632645 7.091801 4.060829 5.146078 43 H 7.573215 8.317966 2.212404 8.918444 9.575399 44 H 5.569858 4.710408 8.037837 6.064804 5.264543 45 H 9.262244 9.535612 2.740300 10.628132 10.875714 46 H 7.297635 6.559063 2.673467 8.561859 7.928771 47 H 11.253152 11.158438 4.654718 12.618742 12.536242 48 H 9.718702 8.766122 4.630887 10.953014 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793282 8.844619 0.000000 24 C 7.844315 2.537824 9.783700 0.000000 25 C 2.091393 7.716379 5.337614 8.016583 0.000000 26 C 8.970033 3.031379 11.090908 1.400558 9.219905 27 C 7.913498 3.763513 9.722095 1.400302 7.723994 28 C 10.000744 4.411472 12.189551 2.421720 10.039214 29 C 9.061508 4.946474 10.952498 2.422072 8.679535 30 C 10.042876 5.207786 12.128161 2.794146 9.795121 31 C 11.275011 6.618959 13.399879 4.229302 10.875889 32 H 4.832796 4.220995 4.847035 5.694016 5.970496 33 H 3.238773 3.841950 6.110398 4.619034 3.884617 34 H 2.644441 4.520555 5.145932 5.959133 4.136297 35 H 6.343655 4.880923 5.734588 4.919096 6.513710 36 H 6.019741 5.791725 4.337014 6.413596 6.495825 37 H 6.910564 4.656838 5.955435 5.393347 7.551929 38 H 3.704340 5.656418 5.086937 5.589531 3.183998 39 H 4.594718 7.261945 3.369083 7.390196 4.181234 40 H 4.723390 8.516576 2.161419 9.974078 6.027766 41 H 5.582927 9.420939 2.144300 9.812209 5.307578 42 H 1.080323 6.936728 4.875461 8.215144 3.150750 43 H 7.627739 1.079889 9.814905 2.942623 8.520996 44 H 3.135670 8.553265 5.900992 8.606412 1.080418 45 H 9.185495 2.744346 11.344478 2.162237 9.660133 46 H 7.223704 4.025711 8.807947 2.146646 6.915001 47 H 10.900829 5.074523 13.184998 3.404342 11.001735 48 H 9.328971 5.884774 11.093810 3.405026 8.709117 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528163 8.391180 33 H 5.758977 4.830493 6.833918 6.069235 6.967606 34 H 7.025227 6.364654 8.232670 7.674852 8.519498 35 H 6.212848 4.763087 7.164322 5.943677 7.049496 36 H 7.669940 6.423722 8.739153 7.662461 8.737026 37 H 6.492253 5.654866 7.606765 6.901479 7.786372 38 H 6.949009 5.179107 7.790954 6.255663 7.490807 39 H 8.783241 6.971793 9.664346 8.044718 9.337188 40 H 11.151328 10.208021 12.382157 11.535919 12.559337 41 H 11.193959 9.449621 12.122895 10.524915 11.819774 42 H 9.272522 8.450288 10.385384 9.655877 10.560179 43 H 2.929255 4.299328 4.257652 5.299990 5.282687 44 H 9.813516 8.163265 10.525558 8.999733 10.154594 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282078 3.310857 0.000000 34 H 9.883856 2.593219 1.778188 0.000000 35 H 8.298834 3.058448 4.284853 4.731614 0.000000 36 H 10.024756 2.492394 4.744212 4.530219 1.775857 37 H 9.105247 2.474205 4.898341 4.856637 1.774408 38 H 8.657928 4.034870 2.573317 3.479221 3.482198 39 H 10.487610 4.308077 4.508499 4.616913 3.521157 40 H 13.918808 4.511530 6.141415 4.677854 6.460460 41 H 12.965132 5.798281 6.571213 6.156883 5.546321 42 H 11.840531 4.756655 3.631754 2.540476 6.742612 43 H 6.622562 5.156267 4.672191 5.294763 5.939031 44 H 11.140219 6.907515 4.774927 5.187968 7.120479 45 H 4.583584 6.827928 6.013192 7.077865 6.645005 46 H 4.597191 5.590507 4.285706 5.829764 3.961762 47 H 2.675920 8.947394 7.748292 9.090562 8.164319 48 H 2.675821 8.060441 6.520149 8.177951 6.189056 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816083 0.000000 39 H 3.154560 4.693012 2.392692 0.000000 40 H 4.968639 6.177929 6.022879 4.948371 0.000000 41 H 4.521350 6.287883 4.732911 2.493788 4.298143 42 H 6.245752 7.043000 4.521810 5.253130 4.320211 43 H 6.830259 5.623415 6.644897 8.319738 9.356409 44 H 7.183599 8.308031 3.707796 4.555667 6.826782 45 H 7.949654 6.654805 7.500705 9.294888 11.201956 46 H 5.632577 5.100775 4.220683 5.945030 9.441376 47 H 9.706945 8.492591 8.837147 10.725142 13.291808 48 H 7.933054 7.349311 6.311242 8.010027 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040874 0.000000 43 H 10.464136 7.607833 0.000000 44 H 5.538043 4.166698 9.360868 0.000000 45 H 11.637431 9.366108 2.295016 10.335485 0.000000 46 H 8.426571 7.829751 4.766120 7.324154 4.295011 47 H 13.175873 11.238860 4.714299 11.498358 2.454710 48 H 10.460506 10.016880 6.315923 8.906121 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553460086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132315248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3351 2937. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000555 -0.000003573 -0.000002355 2 9 0.000000372 -0.000002331 -0.000000498 3 9 -0.000000277 0.000002059 0.000000543 4 8 -0.000000032 0.000001577 0.000000590 5 7 0.000000856 -0.000000854 0.000003283 6 7 0.000000303 -0.000000307 -0.000001692 7 7 -0.000000002 0.000000769 0.000004370 8 7 -0.000000023 -0.000000507 0.000005687 9 7 -0.000000308 0.000001983 -0.000000662 10 6 -0.000000078 0.000000231 0.000000212 11 6 0.000000031 -0.000000431 -0.000001789 12 6 0.000000115 -0.000001310 0.000001630 13 6 -0.000000020 0.000000693 0.000000047 14 6 -0.000000250 0.000001141 -0.000003152 15 6 0.000000033 -0.000001333 -0.000001740 16 6 -0.000000224 -0.000000737 0.000000218 17 6 -0.000000435 0.000002422 0.000000626 18 6 0.000000154 -0.000001595 -0.000002059 19 6 0.000000244 -0.000000194 0.000000194 20 6 -0.000000668 0.000002942 0.000000791 21 6 0.000000170 -0.000001778 0.000004069 22 6 0.000000561 -0.000003207 -0.000002223 23 6 -0.000000294 0.000001646 0.000000170 24 6 0.000000062 -0.000000793 -0.000001576 25 6 0.000000009 0.000000395 0.000005853 26 6 0.000000192 -0.000001721 -0.000001997 27 6 -0.000000229 0.000000727 -0.000000824 28 6 0.000000226 -0.000001226 -0.000001445 29 6 -0.000000547 0.000001642 -0.000000775 30 6 -0.000000218 0.000000618 -0.000001123 31 6 -0.000000058 0.000001404 -0.000000877 32 1 0.000000266 -0.000001382 -0.000002259 33 1 0.000000263 -0.000001585 0.000001609 34 1 0.000000549 -0.000002604 0.000001134 35 1 -0.000000432 0.000002215 -0.000002773 36 1 -0.000000375 0.000001810 -0.000003073 37 1 -0.000000262 0.000000724 -0.000004468 38 1 -0.000000402 0.000001841 0.000001943 39 1 -0.000000560 0.000003513 0.000000844 40 1 0.000000176 -0.000001220 -0.000000203 41 1 -0.000000751 0.000004329 0.000000994 42 1 0.000000604 -0.000002905 0.000003926 43 1 0.000000699 -0.000004458 -0.000002353 44 1 -0.000000101 0.000001670 0.000006719 45 1 0.000000526 -0.000003034 -0.000002762 46 1 -0.000000240 0.000001644 -0.000000461 47 1 0.000000312 -0.000001831 -0.000002230 48 1 -0.000000493 0.000002921 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006719 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000123 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 92 184 DE= 1.82D-12 DEPred=-1.61D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00316 0.00452 0.00522 0.00673 0.00750 Eigenvalues --- 0.00909 0.01013 0.01395 0.01542 0.01738 Eigenvalues --- 0.01841 0.01884 0.01976 0.02103 0.02113 Eigenvalues --- 0.02150 0.02167 0.02192 0.02201 0.02207 Eigenvalues --- 0.02212 0.02229 0.02230 0.02253 0.02273 Eigenvalues --- 0.02280 0.02285 0.02331 0.02496 0.02508 Eigenvalues --- 0.02562 0.02778 0.03295 0.03799 0.03989 Eigenvalues --- 0.05049 0.05348 0.05425 0.05598 0.05646 Eigenvalues --- 0.05700 0.06109 0.06475 0.06578 0.07407 Eigenvalues --- 0.07907 0.08198 0.08718 0.09351 0.12321 Eigenvalues --- 0.14673 0.15441 0.15793 0.15936 0.15976 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16023 Eigenvalues --- 0.16054 0.16134 0.16202 0.16658 0.17188 Eigenvalues --- 0.18074 0.19918 0.21984 0.22258 0.22297 Eigenvalues --- 0.22842 0.23131 0.23398 0.24110 0.24350 Eigenvalues --- 0.24654 0.24853 0.24977 0.25044 0.25487 Eigenvalues --- 0.25634 0.25892 0.26267 0.27001 0.28112 Eigenvalues --- 0.29045 0.29233 0.29980 0.31356 0.32370 Eigenvalues --- 0.32684 0.33125 0.34168 0.34514 0.34540 Eigenvalues --- 0.34635 0.34686 0.34805 0.35187 0.35221 Eigenvalues --- 0.35490 0.35501 0.35534 0.35636 0.35697 Eigenvalues --- 0.35812 0.35966 0.36030 0.36092 0.36317 Eigenvalues --- 0.36669 0.41010 0.41873 0.42430 0.42724 Eigenvalues --- 0.43125 0.43590 0.44771 0.45999 0.46532 Eigenvalues --- 0.46897 0.47276 0.47665 0.47823 0.48135 Eigenvalues --- 0.48666 0.49045 0.50362 0.50491 0.52363 Eigenvalues --- 0.53499 0.53755 0.55739 0.56729 0.62230 Eigenvalues --- 0.64991 0.66590 1.29561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.08172641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15626325D-03 Quartic linear search produced a step of -0.43310. Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.161843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700256 2.596329 2 9 0 -3.549665 -1.001994 1.765912 3 9 0 -6.991685 -0.957362 -1.399743 4 8 0 -0.814811 0.237197 -1.265033 5 7 0 -2.120124 2.019274 0.700936 6 7 0 1.556027 -1.052317 0.249753 7 7 0 -1.849549 2.725939 -0.421263 8 7 0 -3.659741 3.572195 0.623221 9 7 0 8.633998 0.988728 -1.670974 10 6 0 -1.514324 -0.222072 -0.134161 11 6 0 -0.878576 -1.580382 0.289263 12 6 0 -1.368066 0.817733 1.004622 13 6 0 -2.998790 -0.433052 -0.467719 14 6 0 -0.819050 -2.561664 -0.885898 15 6 0 0.489753 -1.407734 0.898003 16 6 0 -3.943013 -0.807269 0.486952 17 6 0 -3.470912 -0.246530 -1.766918 18 6 0 2.659374 -0.983848 1.074637 19 6 0 -5.286035 -0.989783 0.207511 20 6 0 -4.810005 -0.418967 -2.100427 21 6 0 -3.204872 2.529812 1.300471 22 6 0 2.418027 -1.299635 2.383136 23 6 0 -5.695229 -0.787697 -1.101154 24 6 0 3.954499 -0.573912 0.498161 25 6 0 -2.799935 3.644696 -0.422023 26 6 0 5.152636 -0.726692 1.207167 27 6 0 3.991159 -0.017131 -0.786166 28 6 0 6.358195 -0.324408 0.655394 29 6 0 5.191294 0.386654 -1.349563 30 6 0 6.380421 0.235352 -0.627559 31 6 0 7.626712 0.651708 -1.204689 32 1 0 -1.529840 -1.997152 1.062291 33 1 0 -0.314044 1.082045 1.108798 34 1 0 -1.736536 0.429510 1.952995 35 1 0 -0.160759 -2.178908 -1.666571 36 1 0 -1.815325 -2.714730 -1.307438 37 1 0 -0.436286 -3.526738 -0.545873 38 1 0 -1.013359 1.183861 -1.365584 39 1 0 -2.758260 0.035210 -2.532150 40 1 0 -5.982870 -1.277175 0.984369 41 1 0 -5.163842 -0.271734 -3.113474 42 1 0 -3.614389 2.120742 2.212641 43 1 0 3.102975 -1.306399 3.217978 44 1 0 -2.867366 4.390612 -1.200717 45 1 0 5.153021 -1.174086 2.194807 46 1 0 3.064982 0.097284 -1.336599 47 1 0 7.281094 -0.447506 1.210435 48 1 0 5.211048 0.819396 -2.343314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599495 4.266339 6.292765 0.000000 5 N 5.073807 3.507966 6.083200 2.957139 0.000000 6 N 2.560102 5.326290 8.705931 3.094882 4.811686 7 N 5.960355 4.644526 6.400445 2.824265 1.353483 8 N 7.159483 4.716043 5.975878 4.772980 2.188155 9 N 9.347890 12.814710 15.748740 9.487338 11.060701 10 C 3.850938 2.891569 5.669553 1.406811 2.467389 11 C 2.834395 3.106403 6.372676 2.392383 3.829940 12 C 3.663055 2.941147 6.368440 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855120 14 C 3.920821 4.113505 6.398379 2.824426 5.019544 15 C 1.744963 4.151480 7.839285 3.014367 4.312154 16 C 5.234452 1.352176 3.588390 3.734436 3.370172 17 C 6.251614 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247428 9.963242 4.362908 5.657030 19 C 6.542920 2.333184 2.343834 4.864741 4.395553 20 C 7.400456 4.108158 2.353839 4.134006 4.585642 21 C 5.943216 3.578991 5.813045 4.189306 1.340436 22 C 1.715500 6.006904 10.147414 5.110991 5.868540 23 C 7.498076 3.587400 1.341171 4.989563 4.889580 24 C 3.981525 7.622527 11.116116 5.149085 6.608084 25 C 7.097748 5.190461 6.301241 4.032671 2.089301 26 C 4.705409 8.724564 12.423112 6.530795 7.790355 27 C 4.969010 8.021664 11.040081 4.836461 6.611067 28 C 6.079410 9.992901 13.521964 7.446842 8.796409 29 C 6.287239 9.382904 12.256993 6.008560 7.767035 30 C 6.759309 10.289137 13.447381 7.223417 8.786726 31 C 8.190313 11.682064 14.707981 8.451910 10.025092 32 H 2.775153 2.359050 6.080669 3.304545 4.075621 33 H 3.333969 3.904390 7.419087 2.568971 2.075253 34 H 3.346739 2.317680 6.385989 3.352949 2.059646 35 H 4.388159 4.965053 6.944417 2.535070 5.202781 36 H 4.787444 3.922611 5.467318 3.117161 5.151433 37 H 3.827440 4.627289 7.092534 3.850672 5.928582 38 H 5.212736 4.584439 6.350306 0.972474 2.488643 39 H 6.458864 4.491710 4.493266 2.328814 3.846631 40 H 6.949304 2.570413 2.608444 5.836263 5.086031 41 H 8.353297 5.191075 2.597685 4.752874 5.390979 42 H 5.823606 3.155192 5.824960 4.845575 2.127998 43 H 2.452357 6.816067 11.106185 6.150539 6.684038 44 H 8.043659 6.192466 6.756511 4.633355 3.130160 45 H 4.439002 8.714948 12.667346 7.041111 8.082564 46 H 4.898495 7.388339 10.112014 3.882975 5.893294 47 H 6.779918 10.859160 14.518444 8.493553 9.732805 48 H 7.108316 9.846486 12.367453 6.149197 8.028278 6 7 8 9 10 6 N 0.000000 7 N 5.130636 0.000000 8 N 6.980675 2.254749 0.000000 9 N 7.612669 10.699740 12.770029 0.000000 10 C 3.203709 2.980868 4.424127 10.335196 0.000000 11 C 2.491527 4.471246 5.864764 10.046488 1.558355 12 C 3.552074 2.430273 3.603374 10.355160 1.549004 13 C 4.652377 3.361865 4.203452 11.780961 1.536038 14 C 3.034603 5.407084 6.926124 10.128264 2.553861 15 C 1.297494 4.929508 6.487950 8.869690 2.547053 16 C 5.509606 4.206068 4.390731 12.886561 2.574251 17 C 5.475981 3.643512 4.509000 12.168152 2.548477 18 C 1.379310 6.027489 7.803365 6.864806 4.411490 19 C 6.842478 5.100136 4.860997 14.184870 3.864185 20 C 6.815485 4.634040 4.966965 13.524320 3.842718 21 C 6.049944 2.199939 1.323682 12.302978 3.533976 22 C 2.314203 6.502470 7.985693 7.765998 4.791796 23 C 7.380765 5.253299 5.111295 14.450160 4.328392 24 C 2.458302 6.739536 8.670784 5.389314 5.516489 25 C 6.441088 1.321873 1.355381 11.804612 4.085040 26 C 3.736077 7.975151 9.822393 4.831795 6.819249 27 C 2.841585 6.463085 8.567725 4.832245 5.547744 28 C 4.873932 8.822181 10.749121 3.509358 7.912675 29 C 4.224170 7.477130 9.611471 3.509702 6.842007 30 C 5.069768 8.601046 10.653818 2.595168 7.923363 31 C 6.470883 9.732200 11.800616 1.160012 9.244894 32 H 3.327988 4.960921 5.978870 10.940284 2.140712 33 H 2.964899 2.720524 4.198848 9.370341 2.164796 34 H 3.992219 3.305066 3.917076 10.999720 2.197761 35 H 2.808711 5.334822 7.110640 9.347817 2.830129 36 H 4.068718 5.512473 6.830427 11.092164 2.771376 37 H 3.274918 6.411615 7.883672 10.194378 3.500356 38 H 3.769821 1.992225 4.082012 9.654161 1.934946 39 H 5.247358 3.538591 4.824863 11.464482 2.713655 40 H 7.577941 5.923265 5.389225 15.027907 4.725702 41 H 7.554948 5.217143 5.567854 13.930182 4.711450 42 H 6.376083 3.227751 2.152911 12.899105 3.925115 43 H 3.356780 7.350600 8.733142 7.730568 5.807930 44 H 7.162105 2.101104 2.150446 12.003138 4.923933 45 H 4.091019 8.431489 10.132218 5.633758 7.126283 46 H 2.472861 5.648034 7.819067 5.649815 4.745302 47 H 5.836532 9.803155 11.670677 3.492225 8.900457 48 H 4.856591 7.561826 9.750340 3.492463 7.155113 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910986 3.075245 0.000000 15 C 1.507546 2.900959 3.871063 2.495359 0.000000 16 C 3.166633 3.088522 1.393913 3.836896 4.492097 17 C 3.567527 3.638139 1.394850 3.628832 4.912949 18 C 3.672840 4.412580 5.890421 4.293324 2.217687 19 C 4.447605 4.387823 2.448954 4.860073 5.831911 20 C 4.745065 4.797677 2.438531 4.689771 6.168928 21 C 4.829896 2.528359 3.456520 6.032867 5.414472 22 C 3.915445 4.551708 6.182253 4.770530 2.436298 23 C 5.075604 5.073071 2.792454 5.193305 6.529554 24 C 4.941178 5.524751 7.021467 5.352900 3.586029 25 C 5.612397 3.475239 4.082849 6.531308 6.171836 26 C 6.160101 6.704164 8.326897 6.588556 4.722487 27 C 5.226340 5.711849 7.009550 5.442674 4.126748 28 C 7.354072 7.818027 9.424774 7.674225 5.972526 29 C 6.587739 6.982351 8.278107 6.710573 5.511431 30 C 7.538601 7.939914 9.404357 7.728028 6.302940 31 C 8.919308 9.263620 10.706126 9.042029 7.720027 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842332 1.091639 3.462483 4.184550 2.624790 34 H 2.746592 1.088989 2.863067 4.224714 3.073245 35 H 2.167668 4.191983 3.541141 1.090550 2.755887 36 H 2.171105 4.245463 2.704029 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726261 38 H 3.224551 2.424406 2.713394 3.781113 3.754935 39 H 3.755493 3.879915 2.130493 3.635167 4.939395 40 H 5.160322 5.068084 3.424301 5.640288 6.474515 41 H 5.626250 5.705574 3.422498 5.392875 7.024641 42 H 4.988223 2.864107 3.753019 6.272143 5.569775 43 H 4.950271 5.422277 7.181827 5.813756 3.495924 44 H 6.467465 4.458351 4.880809 7.254575 7.021089 45 H 6.338481 6.921594 8.607567 6.861614 4.845861 46 H 4.583628 5.064808 6.148621 4.728514 3.726974 47 H 8.289281 8.743635 10.415970 8.629983 6.866001 48 H 7.054992 7.381965 8.513984 7.065246 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796946 0.000000 19 C 1.383874 2.783067 7.992588 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513229 4.145808 6.840043 4.232417 4.778897 22 C 6.655882 7.280905 1.367531 8.011362 8.551161 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900968 7.770103 1.475710 9.254453 9.142932 25 C 4.685388 4.171402 7.312145 5.296735 4.834334 26 C 9.124475 9.134622 2.509990 10.489727 10.501861 27 C 8.074419 7.529742 2.484106 9.380820 8.907819 28 C 10.313895 10.123488 3.780464 11.671822 11.503572 29 C 9.393286 8.695340 3.763727 10.681455 10.061750 30 C 10.435636 9.928702 4.269674 11.760294 11.305888 31 C 11.783413 11.148103 5.704807 13.093046 12.514816 32 H 2.751408 3.851865 4.310040 3.981764 4.822130 33 H 4.138311 4.472211 3.620814 5.461272 5.724145 34 H 2.923602 4.159668 4.700331 4.202386 5.157165 35 H 4.563387 3.834223 4.110418 5.585217 4.990101 36 H 3.374211 3.007342 5.356600 4.161291 3.855835 37 H 4.556246 4.632458 4.321510 5.524834 5.586080 38 H 3.997420 2.871699 4.913512 5.045307 4.186117 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414563 4.632650 7.091800 4.060826 5.146083 43 H 7.573215 8.317963 2.212405 8.918444 9.575397 44 H 5.569849 4.710407 8.037842 6.064794 5.264540 45 H 9.262245 9.535610 2.740301 10.628133 10.875713 46 H 7.297641 6.559063 2.673466 8.561862 7.928769 47 H 11.253153 11.158435 4.654719 12.618743 12.536240 48 H 9.718708 8.766120 4.630887 10.953017 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888674 0.000000 23 C 4.793282 8.844619 0.000000 24 C 7.844323 2.537825 9.783699 0.000000 25 C 2.091393 7.716376 5.337608 8.016594 0.000000 26 C 8.970031 3.031378 11.090908 1.400558 9.219906 27 C 7.913523 3.763515 9.722094 1.400302 7.724024 28 C 10.000747 4.411473 12.189550 2.421720 10.039221 29 C 9.061535 4.946476 10.952498 2.422072 8.679569 30 C 10.042893 5.207787 12.128160 2.794146 9.795143 31 C 11.275031 6.618961 13.399878 4.229302 10.875915 32 H 4.832791 4.220996 4.847035 5.694017 5.970493 33 H 3.238774 3.841946 6.110399 4.619040 3.884617 34 H 2.644441 4.520548 5.145937 5.959134 4.136296 35 H 6.343659 4.880921 5.734590 4.919088 6.513717 36 H 6.019738 5.791726 4.337011 6.413592 6.495823 37 H 6.910561 4.656843 5.955431 5.393346 7.551929 38 H 3.704343 5.656418 5.086932 5.589537 3.184002 39 H 4.594724 7.261941 3.369083 7.390193 4.181240 40 H 4.723383 8.516579 2.161418 9.974081 6.027755 41 H 5.582932 9.420936 2.144300 9.812205 5.307578 42 H 1.080323 6.936720 4.875463 8.215149 3.150750 43 H 7.627732 1.079889 9.814905 2.942624 8.520992 44 H 3.135670 8.553263 5.900984 8.606424 1.080418 45 H 9.185482 2.744345 11.344479 2.162237 9.660123 46 H 7.223739 4.025713 8.807947 2.146646 6.915044 47 H 10.900827 5.074523 13.184997 3.404343 11.001736 48 H 9.329008 5.884776 11.093809 3.405026 8.709164 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073706 7.528161 8.391180 33 H 5.758975 4.830513 6.833920 6.069255 6.967617 34 H 7.025222 6.364667 8.232669 7.674865 8.519504 35 H 6.212847 4.763068 7.164318 5.943659 7.049485 36 H 7.669942 6.423708 8.739152 7.662445 8.737017 37 H 6.492261 5.654852 7.606769 6.901464 7.786366 38 H 6.949011 5.179123 7.790959 6.255679 7.490817 39 H 8.783237 6.971790 9.664342 8.044715 9.337185 40 H 11.151330 10.208025 12.382160 11.535923 12.559340 41 H 11.193956 9.449616 12.122891 10.524909 11.819769 42 H 9.272518 8.450309 10.385385 9.655901 10.560193 43 H 2.929254 4.299332 4.257652 5.299994 5.282690 44 H 9.813518 8.163298 10.525566 8.999769 10.154618 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282091 3.310857 0.000000 34 H 9.883864 2.593216 1.778188 0.000000 35 H 8.298821 3.058448 4.284855 4.731614 0.000000 36 H 10.024746 2.492395 4.744211 4.530218 1.775857 37 H 9.105240 2.474203 4.898342 4.856633 1.774408 38 H 8.657939 4.034870 2.573320 3.479223 3.482203 39 H 10.487606 4.308076 4.508499 4.616917 3.521158 40 H 13.918811 4.511532 6.141416 4.677859 6.460463 41 H 12.965126 5.798280 6.571213 6.156888 5.546321 42 H 11.840548 4.756648 3.631754 2.540475 6.742613 43 H 6.622565 5.156268 4.672186 5.294755 5.939028 44 H 11.140247 6.907512 4.774928 5.187968 7.120487 45 H 4.583584 6.827932 6.013181 7.077852 6.645011 46 H 4.597191 5.590503 4.285737 5.829784 3.961735 47 H 2.675920 8.947397 7.748289 9.090556 8.164319 48 H 2.675821 8.060437 6.520176 8.177970 6.189032 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816086 0.000000 39 H 3.154555 4.693008 2.392688 0.000000 40 H 4.968639 6.177926 6.022875 4.948371 0.000000 41 H 4.521345 6.287878 4.732905 2.493788 4.298143 42 H 6.245748 7.042994 4.521813 5.253136 4.320207 43 H 6.830261 5.623420 6.644896 8.319734 9.356412 44 H 7.183597 8.308032 3.707799 4.555672 6.826769 45 H 7.949663 6.654822 7.500703 9.294885 11.201958 46 H 5.632555 5.100751 4.220706 5.945027 9.441381 47 H 9.706947 8.492600 8.837148 10.725138 13.291810 48 H 7.933032 7.349289 6.311262 8.010023 11.864775 41 42 43 44 45 41 H 0.000000 42 H 6.040880 0.000000 43 H 10.464133 7.607824 0.000000 44 H 5.538043 4.166698 9.360865 0.000000 45 H 11.637429 9.366093 2.295011 10.335476 0.000000 46 H 8.426566 7.829782 4.766125 7.324199 4.295011 47 H 13.175869 11.238856 4.714298 11.498361 2.454710 48 H 10.460500 10.016914 6.315928 8.906172 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552475854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131330913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2804 2606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2660 3. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000553 -0.000003505 -0.000002373 2 9 0.000000381 -0.000002264 -0.000000401 3 9 -0.000000395 0.000002054 0.000000489 4 8 -0.000000207 0.000001648 0.000000576 5 7 0.000000411 -0.000000773 0.000003581 6 7 0.000000060 -0.000000349 -0.000001688 7 7 -0.000000018 0.000000589 0.000004178 8 7 0.000000286 -0.000000716 0.000005769 9 7 -0.000000309 0.000002026 -0.000000620 10 6 -0.000000115 0.000000185 0.000000298 11 6 0.000000038 -0.000000341 -0.000001802 12 6 0.000000161 -0.000001395 0.000001451 13 6 -0.000000117 0.000000566 0.000000231 14 6 -0.000000304 0.000001199 -0.000003150 15 6 0.000000182 -0.000001260 -0.000001853 16 6 0.000000164 -0.000000718 0.000000005 17 6 -0.000000499 0.000002565 0.000000582 18 6 0.000000196 -0.000001532 -0.000001836 19 6 -0.000000046 -0.000000128 0.000000000 20 6 -0.000000490 0.000002929 0.000000701 21 6 0.000000300 -0.000001835 0.000004128 22 6 0.000000591 -0.000003429 -0.000002224 23 6 -0.000000204 0.000001624 0.000000477 24 6 0.000000112 -0.000000854 -0.000001609 25 6 -0.000000034 0.000000622 0.000005708 26 6 0.000000283 -0.000001777 -0.000002083 27 6 -0.000000165 0.000000854 -0.000000892 28 6 0.000000177 -0.000001133 -0.000001950 29 6 -0.000000219 0.000001711 -0.000000504 30 6 -0.000000055 0.000000671 -0.000001113 31 6 -0.000000478 0.000001256 -0.000000730 32 1 0.000000270 -0.000001440 -0.000002165 33 1 0.000000323 -0.000001579 0.000001614 34 1 0.000000482 -0.000002548 0.000001138 35 1 -0.000000445 0.000002212 -0.000002773 36 1 -0.000000381 0.000001782 -0.000003089 37 1 -0.000000232 0.000000715 -0.000004505 38 1 -0.000000276 0.000001831 0.000001982 39 1 -0.000000579 0.000003424 0.000000831 40 1 0.000000218 -0.000001182 -0.000000163 41 1 -0.000000747 0.000004294 0.000000990 42 1 0.000000626 -0.000002842 0.000003858 43 1 0.000000744 -0.000004464 -0.000002381 44 1 -0.000000150 0.000001662 0.000006699 45 1 0.000000500 -0.000003194 -0.000002702 46 1 -0.000000326 0.000001742 -0.000000454 47 1 0.000000277 -0.000001932 -0.000002246 48 1 -0.000000548 0.000003033 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000096 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 92 185 DE= 7.73D-12 DEPred=-3.16D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00330 0.00509 0.00663 0.00747 Eigenvalues --- 0.00879 0.00957 0.01427 0.01542 0.01735 Eigenvalues --- 0.01864 0.01877 0.01975 0.02103 0.02117 Eigenvalues --- 0.02150 0.02167 0.02195 0.02200 0.02209 Eigenvalues --- 0.02212 0.02227 0.02233 0.02253 0.02274 Eigenvalues --- 0.02280 0.02285 0.02331 0.02502 0.02506 Eigenvalues --- 0.02573 0.02793 0.03286 0.03726 0.03983 Eigenvalues --- 0.05047 0.05355 0.05402 0.05597 0.05643 Eigenvalues --- 0.05707 0.06091 0.06475 0.06589 0.07389 Eigenvalues --- 0.07929 0.08187 0.08800 0.09354 0.12323 Eigenvalues --- 0.14684 0.15438 0.15842 0.15946 0.15978 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16026 Eigenvalues --- 0.16054 0.16139 0.16224 0.16785 0.17185 Eigenvalues --- 0.18078 0.19905 0.21952 0.22024 0.22323 Eigenvalues --- 0.22843 0.23104 0.23420 0.24110 0.24286 Eigenvalues --- 0.24664 0.24860 0.25004 0.25090 0.25489 Eigenvalues --- 0.25619 0.25913 0.26286 0.27017 0.28170 Eigenvalues --- 0.29062 0.29235 0.29972 0.31414 0.32383 Eigenvalues --- 0.32677 0.33177 0.34282 0.34516 0.34540 Eigenvalues --- 0.34649 0.34702 0.34812 0.35189 0.35272 Eigenvalues --- 0.35490 0.35502 0.35545 0.35637 0.35702 Eigenvalues --- 0.35814 0.36004 0.36060 0.36135 0.36317 Eigenvalues --- 0.36853 0.41110 0.41941 0.42475 0.42730 Eigenvalues --- 0.43150 0.43594 0.44957 0.46003 0.46528 Eigenvalues --- 0.46896 0.47416 0.47669 0.47828 0.48148 Eigenvalues --- 0.48895 0.49057 0.50473 0.50994 0.52362 Eigenvalues --- 0.53504 0.54380 0.56073 0.57387 0.62588 Eigenvalues --- 0.65273 0.68263 1.30456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.08447195D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56904 0.43096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 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3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 0.00000 0.00000 0.00000 0.00000 0.02392 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 -0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.793626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700262 2.596332 2 9 0 -3.549662 -1.002019 1.765912 3 9 0 -6.991689 -0.957352 -1.399736 4 8 0 -0.814810 0.237187 -1.265030 5 7 0 -2.120116 2.019274 0.700929 6 7 0 1.556025 -1.052322 0.249755 7 7 0 -1.849524 2.725938 -0.421267 8 7 0 -3.659729 3.572198 0.623190 9 7 0 8.633988 0.988753 -1.670972 10 6 0 -1.514325 -0.222078 -0.134157 11 6 0 -0.878577 -1.580388 0.289270 12 6 0 -1.368068 0.817730 1.004624 13 6 0 -2.998791 -0.433056 -0.467716 14 6 0 -0.819054 -2.561672 -0.885889 15 6 0 0.489752 -1.407739 0.898006 16 6 0 -3.943013 -0.807282 0.486954 17 6 0 -3.470916 -0.246519 -1.766911 18 6 0 2.659374 -0.983853 1.074637 19 6 0 -5.286035 -0.989793 0.207514 20 6 0 -4.810010 -0.418952 -2.100419 21 6 0 -3.204873 2.529815 1.300446 22 6 0 2.418029 -1.299644 2.383136 23 6 0 -5.695232 -0.787692 -1.101147 24 6 0 3.954497 -0.573914 0.498161 25 6 0 -2.799908 3.644697 -0.422042 26 6 0 5.152636 -0.726700 1.207161 27 6 0 3.991153 -0.017120 -0.786161 28 6 0 6.358194 -0.324411 0.655388 29 6 0 5.191286 0.386672 -1.349557 30 6 0 6.380416 0.235362 -0.627559 31 6 0 7.626705 0.651726 -1.204688 32 1 0 -1.529839 -1.997156 1.062300 33 1 0 -0.314045 1.082035 1.108806 34 1 0 -1.736547 0.429512 1.952995 35 1 0 -0.160765 -2.178918 -1.666565 36 1 0 -1.815330 -2.714738 -1.307427 37 1 0 -0.436290 -3.526745 -0.545864 38 1 0 -1.013347 1.183854 -1.365578 39 1 0 -2.758265 0.035228 -2.532142 40 1 0 -5.982868 -1.277192 0.984371 41 1 0 -5.163850 -0.271707 -3.113463 42 1 0 -3.614404 2.120747 2.212611 43 1 0 3.102980 -1.306408 3.217977 44 1 0 -2.867326 4.390613 -1.200738 45 1 0 5.153025 -1.174105 2.194796 46 1 0 3.064975 0.097301 -1.336590 47 1 0 7.281095 -0.447515 1.210425 48 1 0 5.211037 0.819425 -2.343303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755892 4.676631 0.000000 4 O 4.599494 4.266339 6.292766 0.000000 5 N 5.073813 3.507991 6.083200 2.957136 0.000000 6 N 2.560102 5.326284 8.705932 3.094877 4.811681 7 N 5.960353 4.644554 6.400460 2.824261 1.353484 8 N 7.159494 4.716078 5.975869 4.772970 2.188156 9 N 9.347889 12.814706 15.748736 9.487330 11.060681 10 C 3.850940 2.891568 5.669554 1.406811 2.467389 11 C 2.834395 3.106392 6.372680 2.392382 3.829941 12 C 3.663060 2.941156 6.368436 2.407167 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855122 14 C 3.920819 4.113488 6.398383 2.824425 5.019544 15 C 1.744963 4.151474 7.839288 3.014364 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370187 17 C 6.251620 3.613560 3.610532 2.746044 3.612300 18 C 2.534284 6.247424 9.963244 4.362904 5.657027 19 C 6.542922 2.333184 2.343834 4.864742 4.395564 20 C 7.400462 4.108158 2.353839 4.134007 4.585632 21 C 5.943231 3.579021 5.813028 4.189297 1.340436 22 C 1.715500 6.006903 10.147418 5.110990 5.868544 23 C 7.498080 3.587400 1.341171 4.989564 4.889580 24 C 3.981524 7.622524 11.116116 5.149080 6.608076 25 C 7.097751 5.190496 6.301252 4.032663 2.089301 26 C 4.705409 8.724562 12.423113 6.530790 7.790351 27 C 4.969009 8.021658 11.040079 4.836453 6.611048 28 C 6.079410 9.992898 13.521964 7.446837 8.796401 29 C 6.287238 9.382899 12.256990 6.008551 7.767013 30 C 6.759309 10.289133 13.447380 7.223410 8.786710 31 C 8.190313 11.682059 14.707978 8.451903 10.025073 32 H 2.775151 2.359036 6.080675 3.304545 4.075626 33 H 3.333966 3.904393 7.419084 2.568975 2.075253 34 H 3.346755 2.317685 6.385978 3.352949 2.059646 35 H 4.388158 4.965038 6.944418 2.535067 5.202778 36 H 4.787442 3.922591 5.467322 3.117162 5.151433 37 H 3.827437 4.627271 7.092541 3.850670 5.928583 38 H 5.212730 4.584447 6.350315 0.972474 2.488637 39 H 6.458871 4.491710 4.493266 2.328815 3.846611 40 H 6.949304 2.570413 2.608444 5.836263 5.086048 41 H 8.353305 5.191075 2.597684 4.752875 5.390964 42 H 5.823629 3.155218 5.824929 4.845566 2.127998 43 H 2.452358 6.816068 11.106190 6.150537 6.684043 44 H 8.043658 6.192501 6.756531 4.633347 3.130161 45 H 4.439002 8.714947 12.667348 7.041108 8.082567 46 H 4.898494 7.388331 10.112011 3.882965 5.893270 47 H 6.779918 10.859159 14.518445 8.493549 9.732801 48 H 7.108314 9.846479 12.367448 6.149188 8.028250 6 7 8 9 10 6 N 0.000000 7 N 5.130622 0.000000 8 N 6.980669 2.254748 0.000000 9 N 7.612670 10.699701 12.769998 0.000000 10 C 3.203708 2.980871 4.424123 10.335191 0.000000 11 C 2.491527 4.471247 5.864764 10.046489 1.558355 12 C 3.552075 2.430273 3.603374 10.355153 1.549003 13 C 4.652377 3.361877 4.203448 11.780956 1.536038 14 C 3.034605 5.407085 6.926119 10.128272 2.553860 15 C 1.297494 4.929502 6.487950 8.869690 2.547053 16 C 5.509603 4.206092 4.390747 12.886557 2.574251 17 C 5.475984 3.643511 4.508973 12.168148 2.548477 18 C 1.379310 6.027474 7.803363 6.864806 4.411490 19 C 6.842477 5.100160 4.861010 14.184866 3.864185 20 C 6.815488 4.634044 4.966938 13.524317 3.842719 21 C 6.049943 2.199939 1.323682 12.302960 3.533971 22 C 2.314203 6.502461 7.985700 7.765997 4.791797 23 C 7.380765 5.253314 5.111287 14.450156 4.328392 24 C 2.458302 6.739513 8.670774 5.389314 5.516487 25 C 6.441075 1.321873 1.355381 11.804569 4.085040 26 C 3.736076 7.975132 9.822390 4.831796 6.819248 27 C 2.841586 6.463051 8.567700 4.832245 5.547739 28 C 4.873932 8.822157 10.749111 3.509358 7.912673 29 C 4.224171 7.477092 9.611441 3.509702 6.842002 30 C 5.069769 8.601014 10.653796 2.595168 7.923360 31 C 6.470883 9.732164 11.800589 1.160012 9.244890 32 H 3.327988 4.960926 5.978876 10.940284 2.140713 33 H 2.964897 2.720522 4.198850 9.370335 2.164796 34 H 3.992229 3.305066 3.917077 10.999723 2.197761 35 H 2.808713 5.334818 7.110630 9.347826 2.830127 36 H 4.068720 5.512478 6.830422 11.092172 2.771375 37 H 3.274920 6.411615 7.883669 10.194388 3.500355 38 H 3.769809 1.992219 4.082000 9.654140 1.934947 39 H 5.247363 3.538576 4.824823 11.464478 2.713656 40 H 7.577938 5.923293 5.389250 15.027903 4.725701 41 H 7.554953 5.217140 5.567815 13.930179 4.711450 42 H 6.376089 3.227751 2.152911 12.899099 3.925109 43 H 3.356780 7.350592 8.733152 7.730566 5.807932 44 H 7.162088 2.101104 2.150446 12.003083 4.923934 45 H 4.091017 8.431478 10.132225 5.633758 7.126284 46 H 2.472863 5.647995 7.819034 5.649815 4.745296 47 H 5.836531 9.803133 11.670671 3.492225 8.900457 48 H 4.856593 7.561781 9.750299 3.492463 7.155106 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526797 2.528143 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900961 3.871064 2.495359 0.000000 16 C 3.166628 3.088525 1.393913 3.836886 4.492095 17 C 3.567535 3.638132 1.394850 3.628844 4.912954 18 C 3.672840 4.412583 5.890421 4.293324 2.217687 19 C 4.447603 4.387823 2.448954 4.860067 5.831911 20 C 4.745072 4.797670 2.438531 4.689782 6.168933 21 C 4.829896 2.528359 3.456512 6.032863 5.414476 22 C 3.915445 4.551714 6.182255 4.770530 2.436298 23 C 5.075607 5.073066 2.792453 5.193308 6.529556 24 C 4.941178 5.524751 7.021466 5.352903 3.586028 25 C 5.612396 3.475239 4.082856 6.531306 6.171832 26 C 6.160101 6.704168 8.326897 6.588555 4.722486 27 C 5.226341 5.711842 7.009546 5.442682 4.126748 28 C 7.354072 7.818028 9.424772 7.674227 5.972526 29 C 6.587741 6.982342 8.278102 6.710582 5.511431 30 C 7.538601 7.939910 9.404353 7.728034 6.302940 31 C 8.919309 9.263614 10.706122 9.042036 7.720027 32 H 1.093349 2.820120 2.635370 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184548 2.624786 34 H 2.746596 1.088989 2.863062 4.224717 3.073256 35 H 2.167668 4.191983 3.541139 1.090550 2.755887 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706026 4.017889 1.092470 2.726261 38 H 3.224549 2.424403 2.713400 3.781113 3.754927 39 H 3.755504 3.879906 2.130493 3.635186 4.939402 40 H 5.160318 5.068085 3.424301 5.640278 6.474513 41 H 5.626260 5.705565 3.422498 5.392891 7.024648 42 H 4.988225 2.864109 3.753005 6.272140 5.569785 43 H 4.950271 5.422283 7.181830 5.813755 3.495925 44 H 6.467465 4.458351 4.880819 7.254572 7.021082 45 H 6.338479 6.921601 8.607568 6.861610 4.845860 46 H 4.583630 5.064796 6.148616 4.728525 3.726974 47 H 8.289281 8.743638 10.415970 8.629983 6.866001 48 H 7.054994 7.381953 8.513978 7.065258 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630841 6.796949 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513238 4.145780 6.840047 4.232420 4.778868 22 C 6.655883 7.280910 1.367531 8.011364 8.551166 23 C 2.364894 2.384049 8.635505 1.385958 1.384967 24 C 7.900965 7.770104 1.475710 9.254452 9.142933 25 C 4.685412 4.171389 7.312132 5.296760 4.834326 26 C 9.124474 9.134623 2.509990 10.489727 10.501862 27 C 8.074415 7.529740 2.484105 9.380816 8.907818 28 C 10.313893 10.123488 3.780463 11.671820 11.503572 29 C 9.393281 8.695336 3.763726 10.681451 10.061747 30 C 10.435632 9.928700 4.269674 11.760291 11.305886 31 C 11.783409 11.148100 5.704807 13.093042 12.514813 32 H 2.751405 3.851875 4.310039 3.981764 4.822140 33 H 4.138312 4.472208 3.620812 5.461271 5.724141 34 H 2.923598 4.159658 4.700344 4.202380 5.157153 35 H 4.563378 3.834232 4.110420 5.585211 4.990108 36 H 3.374199 3.007357 5.356600 4.161283 3.855850 37 H 4.556237 4.632472 4.321511 5.524829 5.586094 38 H 3.997429 2.871703 4.913500 5.045316 4.186123 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647690 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414562 4.632616 7.091814 4.060816 5.146045 43 H 7.573217 8.317968 2.212405 8.918447 9.575402 44 H 5.569877 4.710400 8.037824 6.064825 5.264539 45 H 9.262245 9.535612 2.740301 10.628134 10.875715 46 H 7.297635 6.559060 2.673466 8.561857 7.928766 47 H 11.253152 11.158435 4.654718 12.618742 12.536240 48 H 9.718701 8.766115 4.630886 10.953011 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793266 8.844622 0.000000 24 C 7.844321 2.537824 9.783699 0.000000 25 C 2.091393 7.716372 5.337618 8.016573 0.000000 26 C 8.970036 3.031378 11.090908 1.400558 9.219890 27 C 7.913508 3.763513 9.722091 1.400302 7.723989 28 C 10.000747 4.411472 12.189550 2.421720 10.039198 29 C 9.061516 4.946475 10.952494 2.422072 8.679528 30 C 10.042882 5.207786 12.128157 2.794146 9.795108 31 C 11.275016 6.618960 13.399875 4.229302 10.875875 32 H 4.832796 4.220995 4.847041 5.694016 5.970499 33 H 3.238777 3.841945 6.110397 4.619038 3.884617 34 H 2.644442 4.520565 5.145926 5.959144 4.136297 35 H 6.343651 4.880921 5.734590 4.919091 6.513709 36 H 6.019732 5.791725 4.337014 6.413594 6.495823 37 H 6.910559 4.656841 5.955436 5.393349 7.551927 38 H 3.704332 5.656409 5.086940 5.589522 3.183992 39 H 4.594688 7.261947 3.369083 7.390194 4.181211 40 H 4.723395 8.516580 2.161419 9.974078 6.027788 41 H 5.582895 9.420942 2.144300 9.812207 5.307560 42 H 1.080323 6.936744 4.875434 8.215158 3.150750 43 H 7.627747 1.079889 9.814909 2.942623 8.520989 44 H 3.135670 8.553254 5.901002 8.606396 1.080418 45 H 9.185496 2.744345 11.344480 2.162237 9.660116 46 H 7.223716 4.025712 8.807943 2.146646 6.915003 47 H 10.900831 5.074523 13.184997 3.404342 11.001716 48 H 9.328981 5.884775 11.093804 3.405026 8.709113 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073705 7.528162 8.391180 33 H 5.758976 4.830505 6.833919 6.069247 6.967613 34 H 7.025236 6.364669 8.232680 7.674866 8.519510 35 H 6.212847 4.763078 7.164320 5.943669 7.049492 36 H 7.669942 6.423715 8.739153 7.662454 8.737023 37 H 6.492260 5.654862 7.606771 6.901476 7.786373 38 H 6.948997 5.179101 7.790943 6.255657 7.490797 39 H 8.783239 6.971789 9.664342 8.044712 9.337183 40 H 11.151329 10.208020 12.382158 11.535918 12.559337 41 H 11.193958 9.449616 12.122892 10.524908 11.819768 42 H 9.272534 8.450303 10.385396 9.655892 10.560193 43 H 2.929254 4.299330 4.257652 5.299992 5.282688 44 H 9.813494 8.163255 10.525534 8.999718 10.154574 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282085 3.310851 0.000000 34 H 9.883867 2.593218 1.778188 0.000000 35 H 8.298829 3.058448 4.284856 4.731617 0.000000 36 H 10.024753 2.492395 4.744210 4.530217 1.775857 37 H 9.105249 2.474203 4.898340 4.856638 1.774408 38 H 8.657918 4.034870 2.573318 3.479220 3.482201 39 H 10.487603 4.308088 4.508494 4.616906 3.521175 40 H 13.918807 4.511529 6.141416 4.677853 6.460453 41 H 12.965124 5.798293 6.571209 6.156875 5.546334 42 H 11.840545 4.756654 3.631760 2.540478 6.742607 43 H 6.622563 5.156267 4.672186 5.294772 5.939028 44 H 11.140196 6.907518 4.774927 5.187968 7.120478 45 H 4.583585 6.827930 6.013185 7.077871 6.645007 46 H 4.597191 5.590504 4.285725 5.829781 3.961749 47 H 2.675920 8.947396 7.748290 9.090569 8.164319 48 H 2.675821 8.060438 6.520165 8.177966 6.189046 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980651 4.816085 0.000000 39 H 3.154579 4.693029 2.392687 0.000000 40 H 4.968626 6.177915 6.022885 4.948371 0.000000 41 H 4.521366 6.287898 4.732910 2.493789 4.298143 42 H 6.245739 7.042994 4.521803 5.253099 4.320207 43 H 6.830260 5.623418 6.644887 8.319738 9.356414 44 H 7.183599 8.308030 3.707791 4.555646 6.826809 45 H 7.949659 6.654816 7.500692 9.294888 11.201958 46 H 5.632566 5.100766 4.220681 5.945025 9.441375 47 H 9.706948 8.492599 8.837133 10.725139 13.291809 48 H 7.933044 7.349305 6.311237 8.010019 11.864768 41 42 43 44 45 41 H 0.000000 42 H 6.040835 0.000000 43 H 10.464139 7.607851 0.000000 44 H 5.538030 4.166697 9.360856 0.000000 45 H 11.637433 9.366119 2.295013 10.335461 0.000000 46 H 8.426565 7.829768 4.766122 7.324150 4.295011 47 H 13.175871 11.238872 4.714298 11.498332 2.454710 48 H 10.460497 10.016896 6.315925 8.906110 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8553708926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8132564044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2485 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2714 42. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000647 -0.000003578 -0.000002317 2 9 0.000000420 -0.000002271 -0.000000416 3 9 -0.000000229 0.000002027 0.000000540 4 8 -0.000000302 0.000001682 0.000000687 5 7 0.000000283 -0.000000950 0.000003337 6 7 0.000000109 -0.000000306 -0.000001731 7 7 0.000000039 0.000000588 0.000004039 8 7 0.000000351 -0.000000837 0.000005959 9 7 -0.000000264 0.000001944 -0.000000651 10 6 0.000000009 0.000000245 0.000000015 11 6 -0.000000008 -0.000000428 -0.000001761 12 6 0.000000252 -0.000001382 0.000001639 13 6 -0.000000061 0.000000732 0.000000258 14 6 -0.000000269 0.000001184 -0.000003144 15 6 0.000000093 -0.000001313 -0.000001858 16 6 -0.000000113 -0.000000576 0.000000029 17 6 -0.000000370 0.000002371 0.000000638 18 6 0.000000235 -0.000001653 -0.000001845 19 6 0.000000268 -0.000000121 0.000000218 20 6 -0.000000533 0.000002895 0.000000704 21 6 0.000000206 -0.000001466 0.000004350 22 6 0.000000487 -0.000003233 -0.000002206 23 6 -0.000000470 0.000001644 0.000000240 24 6 0.000000103 -0.000000783 -0.000001549 25 6 -0.000000081 0.000000542 0.000005683 26 6 0.000000286 -0.000001807 -0.000002034 27 6 -0.000000136 0.000000912 -0.000000907 28 6 0.000000219 -0.000001085 -0.000001753 29 6 -0.000000339 0.000001619 -0.000000677 30 6 -0.000000161 0.000000615 -0.000001118 31 6 -0.000000394 0.000001350 -0.000000755 32 1 0.000000180 -0.000001374 -0.000002216 33 1 0.000000324 -0.000001494 0.000001649 34 1 0.000000500 -0.000002604 0.000001118 35 1 -0.000000444 0.000002211 -0.000002784 36 1 -0.000000375 0.000001787 -0.000003095 37 1 -0.000000242 0.000000721 -0.000004497 38 1 -0.000000322 0.000001794 0.000001952 39 1 -0.000000585 0.000003409 0.000000789 40 1 0.000000163 -0.000001160 -0.000000187 41 1 -0.000000726 0.000004264 0.000000964 42 1 0.000000696 -0.000002903 0.000003810 43 1 0.000000709 -0.000004462 -0.000002362 44 1 -0.000000132 0.000001620 0.000006691 45 1 0.000000514 -0.000003088 -0.000002715 46 1 -0.000000291 0.000001661 -0.000000485 47 1 0.000000277 -0.000001870 -0.000002222 48 1 -0.000000520 0.000002928 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 RMS 0.000001844 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 0.000000071 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 92 186 DE= 2.41D-11 DEPred=-1.79D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00305 0.00390 0.00548 0.00669 0.00757 Eigenvalues --- 0.00885 0.00957 0.01413 0.01542 0.01744 Eigenvalues --- 0.01851 0.01878 0.01974 0.02103 0.02114 Eigenvalues --- 0.02150 0.02167 0.02193 0.02201 0.02209 Eigenvalues --- 0.02213 0.02226 0.02233 0.02254 0.02274 Eigenvalues --- 0.02281 0.02286 0.02331 0.02503 0.02507 Eigenvalues --- 0.02569 0.02779 0.03285 0.03770 0.03990 Eigenvalues --- 0.05046 0.05353 0.05422 0.05599 0.05654 Eigenvalues --- 0.05702 0.06107 0.06477 0.06581 0.07401 Eigenvalues --- 0.07927 0.08191 0.08767 0.09352 0.12333 Eigenvalues --- 0.14678 0.15440 0.15815 0.15945 0.15976 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16024 Eigenvalues --- 0.16054 0.16136 0.16213 0.16705 0.17196 Eigenvalues --- 0.18072 0.19950 0.21980 0.22112 0.22315 Eigenvalues --- 0.22846 0.23108 0.23409 0.24113 0.24333 Eigenvalues --- 0.24660 0.24856 0.25000 0.25061 0.25490 Eigenvalues --- 0.25643 0.25905 0.26284 0.27040 0.28128 Eigenvalues --- 0.29051 0.29258 0.29981 0.31398 0.32372 Eigenvalues --- 0.32671 0.33170 0.34223 0.34516 0.34540 Eigenvalues --- 0.34656 0.34688 0.34814 0.35190 0.35251 Eigenvalues --- 0.35490 0.35502 0.35541 0.35637 0.35701 Eigenvalues --- 0.35816 0.35995 0.36042 0.36104 0.36316 Eigenvalues --- 0.36734 0.41056 0.41897 0.42442 0.42726 Eigenvalues --- 0.43136 0.43590 0.44828 0.46003 0.46530 Eigenvalues --- 0.46896 0.47352 0.47663 0.47825 0.48148 Eigenvalues --- 0.48779 0.49052 0.50477 0.50674 0.52361 Eigenvalues --- 0.53498 0.53906 0.55889 0.56861 0.62314 Eigenvalues --- 0.65089 0.67112 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.45580874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05423324D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95216 -0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00002 -0.00002 -2.84359 D6 -0.75780 -0.00000 0.00000 -0.00002 -0.00002 -0.75782 D7 1.35527 0.00000 0.00000 -0.00001 -0.00001 1.35526 D8 3.03749 -0.00000 0.00000 0.00000 0.00000 3.03750 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02780 0.00000 0.00000 0.00001 0.00001 -1.02779 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0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000021 0.000004 NO Predicted change in Energy=-2.358435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700258 2.596326 2 9 0 -3.549666 -1.001984 1.765914 3 9 0 -6.991684 -0.957368 -1.399744 4 8 0 -0.814813 0.237202 -1.265034 5 7 0 -2.120125 2.019276 0.700939 6 7 0 1.556027 -1.052314 0.249751 7 7 0 -1.849559 2.725940 -0.421263 8 7 0 -3.659746 3.572194 0.623232 9 7 0 8.634003 0.988721 -1.670971 10 6 0 -1.514325 -0.222068 -0.134162 11 6 0 -0.878576 -1.580379 0.289260 12 6 0 -1.368064 0.817736 1.004622 13 6 0 -2.998791 -0.433049 -0.467720 14 6 0 -0.819049 -2.561658 -0.885902 15 6 0 0.489753 -1.407732 0.898000 16 6 0 -3.943014 -0.807264 0.486953 17 6 0 -3.470913 -0.246532 -1.766919 18 6 0 2.659374 -0.983848 1.074635 19 6 0 -5.286035 -0.989781 0.207511 20 6 0 -4.810004 -0.418973 -2.100429 21 6 0 -3.204870 2.529814 1.300480 22 6 0 2.418027 -1.299639 2.383134 23 6 0 -5.695229 -0.787700 -1.101154 24 6 0 3.954501 -0.573913 0.498161 25 6 0 -2.799947 3.644695 -0.422018 26 6 0 5.152635 -0.726685 1.207171 27 6 0 3.991164 -0.017140 -0.786170 28 6 0 6.358196 -0.324403 0.655399 29 6 0 5.191299 0.386644 -1.349566 30 6 0 6.380425 0.235348 -0.627558 31 6 0 7.626717 0.651703 -1.204687 32 1 0 -1.529839 -1.997150 1.062287 33 1 0 -0.314042 1.082048 1.108794 34 1 0 -1.736531 0.429512 1.952996 35 1 0 -0.160758 -2.178902 -1.666575 36 1 0 -1.815324 -2.714723 -1.307444 37 1 0 -0.436287 -3.526733 -0.545879 38 1 0 -1.013364 1.183865 -1.365585 39 1 0 -2.758260 0.035204 -2.532153 40 1 0 -5.982871 -1.277170 0.984370 41 1 0 -5.163841 -0.271745 -3.113476 42 1 0 -3.614380 2.120744 2.212654 43 1 0 3.102975 -1.306407 3.217976 44 1 0 -2.867385 4.390609 -1.200713 45 1 0 5.153019 -1.174073 2.194814 46 1 0 3.064988 0.097271 -1.336606 47 1 0 7.281094 -0.447497 1.210443 48 1 0 5.211055 0.819380 -2.343319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599496 4.266339 6.292764 0.000000 5 N 5.073808 3.507958 6.083204 2.957141 0.000000 6 N 2.560102 5.326292 8.705931 3.094884 4.811687 7 N 5.960359 4.644515 6.400441 2.824264 1.353483 8 N 7.159483 4.716031 5.975884 4.772983 2.188155 9 N 9.347890 12.814713 15.748744 9.487344 11.060708 10 C 3.850939 2.891569 5.669553 1.406811 2.467390 11 C 2.834395 3.106407 6.372674 2.392383 3.829940 12 C 3.663056 2.941145 6.368444 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855121 14 C 3.920820 4.113511 6.398375 2.824425 5.019544 15 C 1.744963 4.151483 7.839283 3.014368 4.312155 16 C 5.234452 1.352176 3.588390 3.734436 3.370170 17 C 6.251613 3.613560 3.610532 2.746043 3.612318 18 C 2.534284 6.247430 9.963242 4.362911 5.657032 19 C 6.542919 2.333184 2.343834 4.864741 4.395553 20 C 7.400454 4.108158 2.353839 4.134006 4.585649 21 C 5.943214 3.578982 5.813055 4.189309 1.340436 22 C 1.715500 6.006906 10.147413 5.110994 5.868543 23 C 7.498074 3.587400 1.341171 4.989563 4.889584 24 C 3.981525 7.622530 11.116117 5.149089 6.608088 25 C 7.097751 5.190448 6.301238 4.032672 2.089301 26 C 4.705409 8.724565 12.423113 6.530798 7.790354 27 C 4.969011 8.021668 11.040084 4.836467 6.611077 28 C 6.079410 9.992902 13.521966 7.446846 8.796410 29 C 6.287240 9.382909 12.256997 6.008566 7.767045 30 C 6.759309 10.289140 13.447384 7.223422 8.786731 31 C 8.190313 11.682066 14.707984 8.451916 10.025098 32 H 2.775152 2.359056 6.080666 3.304544 4.075621 33 H 3.333973 3.904389 7.419089 2.568969 2.075253 34 H 3.346738 2.317680 6.385995 3.352949 2.059645 35 H 4.388158 4.965059 6.944415 2.535070 5.202782 36 H 4.787443 3.922619 5.467313 3.117159 5.151432 37 H 3.827439 4.627296 7.092528 3.850671 5.928582 38 H 5.212740 4.584436 6.350304 0.972474 2.488645 39 H 6.458862 4.491710 4.493265 2.328814 3.846640 40 H 6.949304 2.570413 2.608443 5.836262 5.086030 41 H 8.353294 5.191075 2.597685 4.752874 5.390989 42 H 5.823601 3.155186 5.824979 4.845578 2.127998 43 H 2.452357 6.816069 11.106184 6.150542 6.684042 44 H 8.043663 6.192451 6.756502 4.633355 3.130160 45 H 4.439001 8.714947 12.667345 7.041113 8.082559 46 H 4.898496 7.388345 10.112018 3.882984 5.893309 47 H 6.779917 10.859160 14.518445 8.493557 9.732804 48 H 7.108316 9.846491 12.367458 6.149205 8.028291 6 7 8 9 10 6 N 0.000000 7 N 5.130641 0.000000 8 N 6.980677 2.254749 0.000000 9 N 7.612669 10.699756 12.770041 0.000000 10 C 3.203710 2.980865 4.424127 10.335200 0.000000 11 C 2.491527 4.471245 5.864763 10.046489 1.558355 12 C 3.552074 2.430273 3.603373 10.355162 1.549004 13 C 4.652378 3.361860 4.203452 11.780965 1.536038 14 C 3.034604 5.407082 6.926124 10.128264 2.553861 15 C 1.297494 4.929511 6.487950 8.869690 2.547054 16 C 5.509607 4.206060 4.390725 12.886565 2.574251 17 C 5.475981 3.643511 4.509008 12.168157 2.548476 18 C 1.379310 6.027497 7.803368 6.864806 4.411492 19 C 6.842479 5.100128 4.860993 14.184873 3.864185 20 C 6.815484 4.634039 4.966975 13.524325 3.842718 21 C 6.049943 2.199939 1.323682 12.302984 3.533977 22 C 2.314203 6.502478 7.985695 7.765998 4.791798 23 C 7.380765 5.253294 5.111299 14.450165 4.328392 24 C 2.458302 6.739546 8.670790 5.389314 5.516491 25 C 6.441093 1.321873 1.355381 11.804630 4.085038 26 C 3.736078 7.975158 9.822393 4.831795 6.819250 27 C 2.841585 6.463102 8.567739 4.832245 5.547748 28 C 4.873933 8.822190 10.749123 3.509358 7.912677 29 C 4.224170 7.477148 9.611486 3.509702 6.842012 30 C 5.069768 8.601060 10.653827 2.595168 7.923367 31 C 6.470883 9.732215 11.800627 1.160012 9.244898 32 H 3.327988 4.960919 5.978868 10.940284 2.140712 33 H 2.964897 2.720527 4.198848 9.370343 2.164795 34 H 3.992217 3.305066 3.917075 10.999719 2.197762 35 H 2.808711 5.334822 7.110643 9.347817 2.830130 36 H 4.068719 5.512467 6.830426 11.092164 2.771375 37 H 3.274919 6.411613 7.883671 10.194377 3.500355 38 H 3.769825 1.992225 4.082015 9.654172 1.934946 39 H 5.247357 3.538594 4.824876 11.464488 2.713655 40 H 7.577943 5.923256 5.389217 15.027911 4.725702 41 H 7.554947 5.217145 5.567869 13.930187 4.711450 42 H 6.376080 3.227751 2.152911 12.899105 3.925117 43 H 3.356780 7.350611 8.733146 7.730568 5.807932 44 H 7.162111 2.101104 2.150446 12.003162 4.923931 45 H 4.091020 8.431492 10.132213 5.633757 7.126284 46 H 2.472860 5.648055 7.819086 5.649815 4.745309 47 H 5.836533 9.803162 11.670677 3.492225 8.900459 48 H 4.856591 7.561848 9.750360 3.492463 7.155119 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075244 0.000000 15 C 1.507546 2.900958 3.871063 2.495359 0.000000 16 C 3.166634 3.088523 1.393913 3.836898 4.492098 17 C 3.567524 3.638142 1.394850 3.628826 4.912947 18 C 3.672840 4.412581 5.890422 4.293323 2.217687 19 C 4.447605 4.387824 2.448954 4.860074 5.831911 20 C 4.745062 4.797681 2.438531 4.689765 6.168926 21 C 4.829896 2.528359 3.456524 6.032868 5.414471 22 C 3.915445 4.551709 6.182253 4.770530 2.436298 23 C 5.075603 5.073073 2.792454 5.193302 6.529553 24 C 4.941178 5.524752 7.021469 5.352901 3.586029 25 C 5.612395 3.475239 4.082845 6.531306 6.171838 26 C 6.160103 6.704162 8.326898 6.588559 4.722487 27 C 5.226340 5.711854 7.009555 5.442671 4.126748 28 C 7.354073 7.818026 9.424776 7.674228 5.972527 29 C 6.587740 6.982356 8.278111 6.710571 5.511431 30 C 7.538601 7.939916 9.404360 7.728028 6.302940 31 C 8.919309 9.263622 10.706130 9.042028 7.720027 32 H 1.093349 2.820120 2.635366 2.149263 2.110250 33 H 2.842332 1.091639 3.462483 4.184548 2.624790 34 H 2.746591 1.088989 2.863071 4.224715 3.073243 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245463 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224551 2.424406 2.713392 3.781111 3.754937 39 H 3.755488 3.879919 2.130493 3.635158 4.939392 40 H 5.160324 5.068084 3.424301 5.640291 6.474517 41 H 5.626246 5.705579 3.422498 5.392866 7.024638 42 H 4.988224 2.864106 3.753027 6.272146 5.569772 43 H 4.950271 5.422279 7.181828 5.813755 3.495924 44 H 6.467463 4.458350 4.880802 7.254571 7.021091 45 H 6.338482 6.921589 8.607567 6.861619 4.845862 46 H 4.583628 5.064817 6.148627 4.728508 3.726974 47 H 8.289283 8.743633 10.415972 8.629986 6.866002 48 H 7.054993 7.381973 8.513990 7.065242 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630844 6.796946 0.000000 19 C 1.383873 2.783067 7.992589 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513228 4.145819 6.840043 4.232419 4.778910 22 C 6.655883 7.280905 1.367531 8.011362 8.551160 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900970 7.770105 1.475710 9.254455 9.142933 25 C 4.685378 4.171403 7.312152 5.296726 4.834335 26 C 9.124475 9.134623 2.509990 10.489728 10.501862 27 C 8.074424 7.529746 2.484106 9.380824 8.907823 28 C 10.313896 10.123490 3.780464 11.671823 11.503575 29 C 9.393290 8.695344 3.763727 10.681459 10.061754 30 C 10.435639 9.928706 4.269674 11.760296 11.305892 31 C 11.783416 11.148108 5.704807 13.093049 12.514821 32 H 2.751409 3.851861 4.310040 3.981764 4.822126 33 H 4.138312 4.472212 3.620815 5.461273 5.724147 34 H 2.923605 4.159673 4.700329 4.202391 5.157172 35 H 4.563391 3.834220 4.110417 5.585220 4.990098 36 H 3.374214 3.007333 5.356599 4.161292 3.855827 37 H 4.556247 4.632451 4.321511 5.524833 5.586072 38 H 3.997417 2.871698 4.913519 5.045304 4.186116 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865454 8.647693 1.082442 3.410000 41 H 3.839308 2.163298 8.902251 3.399921 1.083116 42 H 3.414569 4.632665 7.091796 4.060837 5.146102 43 H 7.573216 8.317963 2.212405 8.918444 9.575396 44 H 5.569837 4.710405 8.037852 6.064780 5.264536 45 H 9.262244 9.535610 2.740301 10.628132 10.875713 46 H 7.297647 6.559068 2.673466 8.561867 7.928773 47 H 11.253154 11.158437 4.654719 12.618743 12.536241 48 H 9.718714 8.766126 4.630887 10.953023 10.100205 21 22 23 24 25 21 C 0.000000 22 C 6.888673 0.000000 23 C 4.793291 8.844618 0.000000 24 C 7.844324 2.537824 9.783701 0.000000 25 C 2.091393 7.716383 5.337603 8.016604 0.000000 26 C 8.970027 3.031377 11.090909 1.400558 9.219913 27 C 7.913532 3.763516 9.722098 1.400302 7.724042 28 C 10.000746 4.411472 12.189552 2.421720 10.039230 29 C 9.061544 4.946477 10.952502 2.422072 8.679589 30 C 10.042897 5.207787 12.128163 2.794146 9.795158 31 C 11.275036 6.618961 13.399882 4.229302 10.875932 32 H 4.832790 4.220995 4.847032 5.694016 5.970490 33 H 3.238774 3.841950 6.110401 4.619041 3.884619 34 H 2.644440 4.520546 5.145943 5.959132 4.136296 35 H 6.343661 4.880919 5.734589 4.919088 6.513718 36 H 6.019740 5.791726 4.337007 6.413591 6.495818 37 H 6.910561 4.656842 5.955426 5.393347 7.551927 38 H 3.704346 5.656424 5.086930 5.589545 3.184003 39 H 4.594737 7.261941 3.369083 7.390195 4.181247 40 H 4.723382 8.516580 2.161418 9.974083 6.027743 41 H 5.582948 9.420935 2.144300 9.812206 5.307584 42 H 1.080323 6.936715 4.875480 8.215146 3.150750 43 H 7.627732 1.079889 9.814904 2.942624 8.521001 44 H 3.135670 8.553272 5.900975 8.606438 1.080418 45 H 9.185474 2.744342 11.344478 2.162237 9.660124 46 H 7.223753 4.025715 8.807952 2.146646 6.915067 47 H 10.900822 5.074522 13.184998 3.404343 11.001743 48 H 9.329022 5.884777 11.093814 3.405026 8.709188 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073706 7.528161 8.391180 33 H 5.758972 4.830518 6.833918 6.069259 6.967619 34 H 7.025216 6.364669 8.232664 7.674867 8.519503 35 H 6.212849 4.763064 7.164320 5.943655 7.049484 36 H 7.669944 6.423705 8.739154 7.662442 8.737017 37 H 6.492266 5.654848 7.606772 6.901461 7.786366 38 H 6.949017 5.179135 7.790966 6.255691 7.490827 39 H 8.783239 6.971794 9.664345 8.044719 9.337188 40 H 11.151331 10.208029 12.382161 11.535927 12.559343 41 H 11.193957 9.449619 12.122893 10.524913 11.819772 42 H 9.272508 8.450313 10.385377 9.655905 10.560191 43 H 2.929252 4.299334 4.257651 5.299996 5.282690 44 H 9.813528 8.163319 10.525580 8.999794 10.154638 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282092 3.310859 0.000000 34 H 9.883862 2.593217 1.778188 0.000000 35 H 8.298821 3.058448 4.284853 4.731615 0.000000 36 H 10.024745 2.492396 4.744209 4.530219 1.775857 37 H 9.105240 2.474202 4.898342 4.856633 1.774408 38 H 8.657949 4.034869 2.573320 3.479224 3.482203 39 H 10.487610 4.308071 4.508500 4.616921 3.521152 40 H 13.918814 4.511534 6.141418 4.677863 6.460467 41 H 12.965131 5.798275 6.571216 6.156895 5.546316 42 H 11.840547 4.756649 3.631752 2.540473 6.742617 43 H 6.622566 5.156267 4.672191 5.294753 5.939026 44 H 11.140269 6.907508 4.774930 5.187967 7.120487 45 H 4.583584 6.827933 6.013176 7.077843 6.645015 46 H 4.597191 5.590503 4.285746 5.829790 3.961727 47 H 2.675920 8.947397 7.748286 9.090549 8.164322 48 H 2.675821 8.060437 6.520183 8.177975 6.189027 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154542 4.692999 2.392689 0.000000 40 H 4.968643 6.177927 6.022871 4.948371 0.000000 41 H 4.521334 6.287867 4.732905 2.493788 4.298143 42 H 6.245753 7.042995 4.521816 5.253152 4.320214 43 H 6.830259 5.623418 6.644903 8.319734 9.356412 44 H 7.183590 8.308029 3.707800 4.555677 6.826753 45 H 7.949668 6.654830 7.500707 9.294886 11.201958 46 H 5.632549 5.100744 4.220721 5.945031 9.441386 47 H 9.706951 8.492605 8.837155 10.725141 13.291811 48 H 7.933028 7.349283 6.311276 8.010029 11.864780 41 42 43 44 45 41 H 0.000000 42 H 6.040902 0.000000 43 H 10.464132 7.607818 0.000000 44 H 5.538043 4.166697 9.360876 0.000000 45 H 11.637429 9.366079 2.295006 10.335481 0.000000 46 H 8.426570 7.829793 4.766128 7.324225 4.295011 47 H 13.175871 11.238845 4.714296 11.498372 2.454710 48 H 10.460505 10.016923 6.315930 8.906201 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833844 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8549977290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128832393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2063 123. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000520 -0.000003511 -0.000002380 2 9 0.000000376 -0.000002369 -0.000000408 3 9 -0.000000494 0.000002100 0.000000466 4 8 -0.000000203 0.000001672 0.000000562 5 7 0.000000226 -0.000000837 0.000003372 6 7 -0.000000011 -0.000000486 -0.000001620 7 7 -0.000000076 0.000000616 0.000004535 8 7 0.000000065 -0.000000670 0.000005627 9 7 -0.000000353 0.000002048 -0.000000633 10 6 -0.000000153 0.000000135 0.000000381 11 6 0.000000040 -0.000000326 -0.000001799 12 6 0.000000221 -0.000001269 0.000001411 13 6 -0.000000194 0.000000584 0.000000241 14 6 -0.000000276 0.000001169 -0.000003120 15 6 0.000000261 -0.000001244 -0.000001923 16 6 0.000000357 -0.000000551 -0.000000055 17 6 -0.000000469 0.000002482 0.000000603 18 6 0.000000233 -0.000001486 -0.000001830 19 6 -0.000000185 -0.000000223 -0.000000105 20 6 -0.000000456 0.000003011 0.000000701 21 6 0.000000618 -0.000002068 0.000004149 22 6 0.000000580 -0.000003383 -0.000002191 23 6 -0.000000101 0.000001559 0.000000602 24 6 0.000000097 -0.000000873 -0.000001654 25 6 0.000000214 0.000000708 0.000005628 26 6 0.000000309 -0.000001856 -0.000002152 27 6 -0.000000201 0.000000945 -0.000000821 28 6 0.000000126 -0.000001096 -0.000002049 29 6 -0.000000128 0.000001676 -0.000000432 30 6 0.000000011 0.000000688 -0.000001132 31 6 -0.000000487 0.000001221 -0.000000703 32 1 0.000000243 -0.000001463 -0.000002180 33 1 0.000000293 -0.000001563 0.000001652 34 1 0.000000485 -0.000002607 0.000001095 35 1 -0.000000458 0.000002205 -0.000002753 36 1 -0.000000384 0.000001773 -0.000003085 37 1 -0.000000211 0.000000702 -0.000004520 38 1 -0.000000260 0.000001870 0.000001951 39 1 -0.000000598 0.000003511 0.000000881 40 1 0.000000239 -0.000001213 -0.000000152 41 1 -0.000000773 0.000004361 0.000001014 42 1 0.000000497 -0.000002886 0.000003844 43 1 0.000000754 -0.000004424 -0.000002379 44 1 -0.000000156 0.000001741 0.000006709 45 1 0.000000492 -0.000003217 -0.000002675 46 1 -0.000000341 0.000001724 -0.000000460 47 1 0.000000268 -0.000001923 -0.000002238 48 1 -0.000000558 0.000003041 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000129 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 92 187 DE= 6.82D-12 DEPred=-2.36D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00130 0.00330 0.00572 0.00672 0.00830 Eigenvalues --- 0.00881 0.01017 0.01432 0.01543 0.01789 Eigenvalues --- 0.01869 0.01914 0.01975 0.02103 0.02115 Eigenvalues --- 0.02151 0.02166 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02227 0.02250 0.02264 0.02277 Eigenvalues --- 0.02285 0.02304 0.02333 0.02505 0.02522 Eigenvalues --- 0.02595 0.02789 0.03295 0.03715 0.03994 Eigenvalues --- 0.05061 0.05356 0.05400 0.05598 0.05649 Eigenvalues --- 0.05717 0.06088 0.06475 0.06606 0.07400 Eigenvalues --- 0.07947 0.08196 0.08778 0.09356 0.12388 Eigenvalues --- 0.14681 0.15439 0.15837 0.15943 0.15977 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16027 Eigenvalues --- 0.16055 0.16139 0.16220 0.16803 0.17193 Eigenvalues --- 0.18133 0.19915 0.21979 0.22102 0.22312 Eigenvalues --- 0.22844 0.23106 0.23417 0.24115 0.24300 Eigenvalues --- 0.24660 0.24857 0.25013 0.25065 0.25593 Eigenvalues --- 0.25663 0.25901 0.26283 0.27185 0.28171 Eigenvalues --- 0.29119 0.29310 0.29969 0.31395 0.32397 Eigenvalues --- 0.32720 0.33124 0.34286 0.34514 0.34540 Eigenvalues --- 0.34634 0.34709 0.34804 0.35186 0.35245 Eigenvalues --- 0.35490 0.35503 0.35539 0.35637 0.35699 Eigenvalues --- 0.35810 0.35990 0.36054 0.36123 0.36324 Eigenvalues --- 0.36830 0.41160 0.41919 0.42510 0.42761 Eigenvalues --- 0.43158 0.43595 0.45071 0.46001 0.46525 Eigenvalues --- 0.46896 0.47396 0.47681 0.47832 0.48135 Eigenvalues --- 0.48874 0.49049 0.50455 0.50822 0.52364 Eigenvalues --- 0.53506 0.54597 0.56071 0.57583 0.62641 Eigenvalues --- 0.65384 0.68055 1.30605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.72899851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26699 0.73301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.852331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700262 2.596329 2 9 0 -3.549663 -1.002000 1.765914 3 9 0 -6.991687 -0.957359 -1.399738 4 8 0 -0.814812 0.237191 -1.265034 5 7 0 -2.120118 2.019275 0.700931 6 7 0 1.556026 -1.052319 0.249753 7 7 0 -1.849538 2.725938 -0.421268 8 7 0 -3.659733 3.572198 0.623208 9 7 0 8.633993 0.988743 -1.670970 10 6 0 -1.514325 -0.222075 -0.134160 11 6 0 -0.878577 -1.580385 0.289266 12 6 0 -1.368065 0.817732 1.004621 13 6 0 -2.998791 -0.433054 -0.467718 14 6 0 -0.819053 -2.561668 -0.885894 15 6 0 0.489752 -1.407737 0.898003 16 6 0 -3.943013 -0.807272 0.486954 17 6 0 -3.470915 -0.246528 -1.766915 18 6 0 2.659373 -0.983851 1.074636 19 6 0 -5.286036 -0.989785 0.207514 20 6 0 -4.810008 -0.418964 -2.100424 21 6 0 -3.204868 2.529816 1.300460 22 6 0 2.418028 -1.299642 2.383136 23 6 0 -5.695231 -0.787696 -1.101150 24 6 0 3.954498 -0.573913 0.498161 25 6 0 -2.799923 3.644696 -0.422034 26 6 0 5.152636 -0.726699 1.207164 27 6 0 3.991156 -0.017121 -0.786162 28 6 0 6.358194 -0.324412 0.655391 29 6 0 5.191290 0.386668 -1.349557 30 6 0 6.380419 0.235359 -0.627557 31 6 0 7.626709 0.651719 -1.204686 32 1 0 -1.529840 -1.997153 1.062294 33 1 0 -0.314042 1.082040 1.108798 34 1 0 -1.736538 0.429512 1.952994 35 1 0 -0.160763 -2.178914 -1.666568 36 1 0 -1.815329 -2.714733 -1.307433 37 1 0 -0.436290 -3.526742 -0.545869 38 1 0 -1.013355 1.183857 -1.365584 39 1 0 -2.758263 0.035212 -2.532148 40 1 0 -5.982870 -1.277178 0.984372 41 1 0 -5.163847 -0.271729 -3.113469 42 1 0 -3.614389 2.120748 2.212630 43 1 0 3.102977 -1.306407 3.217977 44 1 0 -2.867350 4.390611 -1.200729 45 1 0 5.153023 -1.174102 2.194799 46 1 0 3.064978 0.097300 -1.336591 47 1 0 7.281095 -0.447516 1.210429 48 1 0 5.211042 0.819419 -2.343304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599496 4.266339 6.292765 0.000000 5 N 5.073811 3.507975 6.083202 2.957138 0.000000 6 N 2.560102 5.326287 8.705931 3.094880 4.811682 7 N 5.960356 4.644535 6.400452 2.824263 1.353484 8 N 7.159489 4.716055 5.975879 4.772976 2.188155 9 N 9.347889 12.814707 15.748739 9.487335 11.060688 10 C 3.850940 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106400 6.372677 2.392383 3.829940 12 C 3.663059 2.941150 6.368440 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920819 4.113500 6.398379 2.824425 5.019544 15 C 1.744963 4.151478 7.839285 3.014366 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370178 17 C 6.251617 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247426 9.963243 4.362907 5.657027 19 C 6.542920 2.333184 2.343834 4.864741 4.395559 20 C 7.400458 4.108158 2.353839 4.134006 4.585641 21 C 5.943223 3.579002 5.813043 4.189303 1.340436 22 C 1.715500 6.006904 10.147415 5.110992 5.868542 23 C 7.498077 3.587400 1.341171 4.989564 4.889582 24 C 3.981524 7.622525 11.116116 5.149084 6.608079 25 C 7.097752 5.190473 6.301247 4.032668 2.089301 26 C 4.705409 8.724563 12.423113 6.530794 7.790353 27 C 4.969010 8.021660 11.040080 4.836457 6.611054 28 C 6.079410 9.992899 13.521965 7.446841 8.796404 29 C 6.287239 9.382901 12.256993 6.008556 7.767020 30 C 6.759309 10.289134 13.447381 7.223415 8.786715 31 C 8.190313 11.682061 14.707980 8.451908 10.025080 32 H 2.775151 2.359046 6.080670 3.304545 4.075624 33 H 3.333970 3.904391 7.419087 2.568972 2.075253 34 H 3.346747 2.317682 6.385986 3.352949 2.059645 35 H 4.388158 4.965049 6.944417 2.535069 5.202780 36 H 4.787442 3.922606 5.467319 3.117160 5.151433 37 H 3.827437 4.627283 7.092535 3.850671 5.928582 38 H 5.212736 4.584441 6.350309 0.972474 2.488641 39 H 6.458867 4.491710 4.493266 2.328814 3.846626 40 H 6.949304 2.570413 2.608444 5.836263 5.086039 41 H 8.353300 5.191075 2.597685 4.752875 5.390977 42 H 5.823616 3.155202 5.824955 4.845572 2.127998 43 H 2.452358 6.816067 11.106186 6.150540 6.684041 44 H 8.043661 6.192477 6.756520 4.633352 3.130160 45 H 4.439002 8.714948 12.667347 7.041111 8.082567 46 H 4.898494 7.388334 10.112013 3.882970 5.893277 47 H 6.779918 10.859159 14.518444 8.493553 9.732803 48 H 7.108315 9.846481 12.367452 6.149193 8.028259 6 7 8 9 10 6 N 0.000000 7 N 5.130629 0.000000 8 N 6.980670 2.254749 0.000000 9 N 7.612669 10.699721 12.770012 0.000000 10 C 3.203708 2.980868 4.424126 10.335193 0.000000 11 C 2.491527 4.471246 5.864764 10.046489 1.558355 12 C 3.552073 2.430273 3.603374 10.355153 1.549004 13 C 4.652377 3.361870 4.203452 11.780959 1.536038 14 C 3.034605 5.407084 6.926122 10.128270 2.553861 15 C 1.297494 4.929506 6.487950 8.869690 2.547053 16 C 5.509605 4.206077 4.390737 12.886559 2.574251 17 C 5.475982 3.643512 4.508992 12.168151 2.548477 18 C 1.379310 6.027483 7.803363 6.864806 4.411490 19 C 6.842477 5.100145 4.861003 14.184868 3.864185 20 C 6.815486 4.634043 4.966959 13.524320 3.842718 21 C 6.049941 2.199939 1.323682 12.302965 3.533974 22 C 2.314203 6.502468 7.985696 7.765997 4.791797 23 C 7.380765 5.253305 5.111295 14.450159 4.328392 24 C 2.458302 6.739525 8.670778 5.389313 5.516488 25 C 6.441082 1.321873 1.355381 11.804591 4.085040 26 C 3.736076 7.975145 9.822391 4.831795 6.819249 27 C 2.841586 6.463067 8.567709 4.832244 5.547741 28 C 4.873932 8.822171 10.749115 3.509358 7.912675 29 C 4.224171 7.477110 9.611452 3.509702 6.842005 30 C 5.069769 8.601031 10.653804 2.595168 7.923361 31 C 6.470883 9.732183 11.800600 1.160012 9.244892 32 H 3.327988 4.960923 5.978872 10.940284 2.140712 33 H 2.964894 2.720524 4.198849 9.370334 2.164795 34 H 3.992221 3.305066 3.917076 10.999717 2.197761 35 H 2.808713 5.334820 7.110637 9.347823 2.830128 36 H 4.068720 5.512473 6.830425 11.092169 2.771375 37 H 3.274921 6.411614 7.883671 10.194386 3.500355 38 H 3.769816 1.992222 4.082007 9.654153 1.934946 39 H 5.247359 3.538587 4.824851 11.464482 2.713655 40 H 7.577940 5.923275 5.389235 15.027905 4.725701 41 H 7.554950 5.217144 5.567844 13.930182 4.711450 42 H 6.376083 3.227751 2.152911 12.899096 3.925113 43 H 3.356780 7.350600 8.733147 7.730566 5.807932 44 H 7.162097 2.101104 2.150446 12.003113 4.923933 45 H 4.091018 8.431488 10.132222 5.633758 7.126285 46 H 2.472863 5.648011 7.819045 5.649815 4.745298 47 H 5.836532 9.803148 11.670674 3.492225 8.900458 48 H 4.856592 7.561801 9.750315 3.492463 7.155109 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836893 4.492096 17 C 3.567530 3.638137 1.394850 3.628835 4.912950 18 C 3.672840 4.412580 5.890421 4.293324 2.217687 19 C 4.447604 4.387823 2.448954 4.860071 5.831911 20 C 4.745067 4.797676 2.438531 4.689774 6.168929 21 C 4.829896 2.528359 3.456518 6.032866 5.414473 22 C 3.915445 4.551711 6.182254 4.770530 2.436298 23 C 5.075605 5.073070 2.792453 5.193306 6.529554 24 C 4.941178 5.524749 7.021467 5.352903 3.586029 25 C 5.612396 3.475239 4.082852 6.531307 6.171834 26 C 6.160101 6.704165 8.326897 6.588556 4.722486 27 C 5.226341 5.711841 7.009548 5.442681 4.126749 28 C 7.354072 7.818027 9.424773 7.674226 5.972526 29 C 6.587741 6.982343 8.278105 6.710581 5.511432 30 C 7.538601 7.939909 9.404355 7.728032 6.302940 31 C 8.919309 9.263614 10.706124 9.042034 7.720027 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184548 2.624788 34 H 2.746593 1.088989 2.863066 4.224716 3.073249 35 H 2.167668 4.191983 3.541141 1.090550 2.755887 36 H 2.171105 4.245462 2.704028 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092470 2.726262 38 H 3.224550 2.424405 2.713396 3.781112 3.754932 39 H 3.755496 3.879913 2.130493 3.635172 4.939397 40 H 5.160321 5.068085 3.424301 5.640285 6.474515 41 H 5.626253 5.705572 3.422498 5.392879 7.024643 42 H 4.988225 2.864107 3.753016 6.272143 5.569778 43 H 4.950271 5.422281 7.181829 5.813755 3.495924 44 H 6.467464 4.458351 4.880812 7.254573 7.021086 45 H 6.338480 6.921598 8.607568 6.861611 4.845860 46 H 4.583630 5.064797 6.148619 4.728524 3.726975 47 H 8.289281 8.743636 10.415970 8.629983 6.866001 48 H 7.054994 7.381955 8.513981 7.065256 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796947 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513234 4.145800 6.840042 4.232420 4.778890 22 C 6.655883 7.280907 1.367531 8.011363 8.551163 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900966 7.770104 1.475710 9.254452 9.142932 25 C 4.685396 4.171398 7.312139 5.296745 4.834333 26 C 9.124474 9.134623 2.509990 10.489727 10.501862 27 C 8.074417 7.529742 2.484106 9.380818 8.907819 28 C 10.313894 10.123489 3.780463 11.671821 11.503573 29 C 9.393283 8.695339 3.763727 10.681453 10.061749 30 C 10.435634 9.928702 4.269674 11.760292 11.305888 31 C 11.783411 11.148103 5.704807 13.093044 12.514816 32 H 2.751407 3.851868 4.310040 3.981764 4.822133 33 H 4.138312 4.472210 3.620811 5.461272 5.724144 34 H 2.923601 4.159665 4.700335 4.202385 5.157162 35 H 4.563385 3.834226 4.110419 5.585216 4.990103 36 H 3.374207 3.007345 5.356600 4.161288 3.855838 37 H 4.556242 4.632462 4.321512 5.524831 5.586083 38 H 3.997423 2.871701 4.913508 5.045310 4.186119 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647691 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414565 4.632641 7.091803 4.060826 5.146074 43 H 7.573216 8.317965 2.212405 8.918445 9.575399 44 H 5.569858 4.710405 8.037835 6.064805 5.264541 45 H 9.262245 9.535611 2.740301 10.628133 10.875714 46 H 7.297638 6.559062 2.673466 8.561860 7.928768 47 H 11.253153 11.158436 4.654719 12.618742 12.536240 48 H 9.718705 8.766119 4.630887 10.953015 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793279 8.844620 0.000000 24 C 7.844319 2.537824 9.783699 0.000000 25 C 2.091393 7.716376 5.337613 8.016584 0.000000 26 C 8.970032 3.031378 11.090908 1.400558 9.219901 27 C 7.913510 3.763514 9.722093 1.400302 7.724005 28 C 10.000745 4.411472 12.189550 2.421720 10.039212 29 C 9.061520 4.946476 10.952497 2.422072 8.679547 30 C 10.042884 5.207787 12.128159 2.794146 9.795126 31 C 11.275020 6.618960 13.399877 4.229302 10.875895 32 H 4.832794 4.220995 4.847036 5.694016 5.970495 33 H 3.238775 3.841946 6.110399 4.619036 3.884618 34 H 2.644441 4.520555 5.145934 5.959135 4.136297 35 H 6.343656 4.880920 5.734590 4.919091 6.513714 36 H 6.019736 5.791726 4.337011 6.413594 6.495822 37 H 6.910561 4.656841 5.955432 5.393349 7.551928 38 H 3.704339 5.656417 5.086935 5.589532 3.183998 39 H 4.594713 7.261944 3.369083 7.390194 4.181231 40 H 4.723389 8.516579 2.161418 9.974080 6.027767 41 H 5.582923 9.420939 2.144300 9.812207 5.307575 42 H 1.080323 6.936728 4.875458 8.215148 3.150750 43 H 7.627738 1.079889 9.814906 2.942623 8.520993 44 H 3.135670 8.553261 5.900991 8.606412 1.080418 45 H 9.185488 2.744345 11.344479 2.162237 9.660123 46 H 7.223721 4.025713 8.807946 2.146646 6.915020 47 H 10.900827 5.074523 13.184997 3.404342 11.001730 48 H 9.328988 5.884775 11.093807 3.405026 8.709135 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149692 8.073705 7.528162 8.391180 33 H 5.758974 4.830503 6.833917 6.069245 6.967611 34 H 7.025226 6.364663 8.232671 7.674861 8.519503 35 H 6.212847 4.763076 7.164319 5.943667 7.049490 36 H 7.669942 6.423714 8.739153 7.662452 8.737021 37 H 6.492261 5.654862 7.606771 6.901475 7.786372 38 H 6.949007 5.179113 7.790954 6.255669 7.490809 39 H 8.783238 6.971790 9.664343 8.044715 9.337185 40 H 11.151329 10.208023 12.382159 11.535920 12.559339 41 H 11.193957 9.449617 12.122892 10.524910 11.819769 42 H 9.272521 8.450299 10.385386 9.655890 10.560187 43 H 2.929255 4.299331 4.257652 5.299993 5.282689 44 H 9.813510 8.163276 10.525554 8.999744 10.154598 45 H 1.084248 3.402156 2.131710 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282084 3.310855 0.000000 34 H 9.883861 2.593217 1.778188 0.000000 35 H 8.298827 3.058448 4.284854 4.731616 0.000000 36 H 10.024751 2.492395 4.744209 4.530218 1.775857 37 H 9.105247 2.474203 4.898340 4.856635 1.774408 38 H 8.657931 4.034870 2.573319 3.479222 3.482202 39 H 10.487605 4.308079 4.508498 4.616913 3.521163 40 H 13.918809 4.511531 6.141417 4.677858 6.460460 41 H 12.965127 5.798284 6.571213 6.156885 5.546325 42 H 11.840540 4.756651 3.631756 2.540475 6.742612 43 H 6.622564 5.156267 4.672187 5.294762 5.939027 44 H 11.140224 6.907514 4.774928 5.187968 7.120483 45 H 4.583584 6.827931 6.013184 7.077860 6.645008 46 H 4.597191 5.590505 4.285723 5.829777 3.961747 47 H 2.675920 8.947396 7.748289 9.090560 8.164318 48 H 2.675821 8.060439 6.520164 8.177963 6.189043 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980646 4.816085 0.000000 39 H 3.154560 4.693014 2.392688 0.000000 40 H 4.968635 6.177922 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732907 2.493788 4.298143 42 H 6.245746 7.042995 4.521809 5.253126 4.320211 43 H 6.830260 5.623418 6.644895 8.319736 9.356413 44 H 7.183596 8.308030 3.707796 4.555664 6.826783 45 H 7.949660 6.654818 7.500701 9.294886 11.201958 46 H 5.632564 5.100765 4.220693 5.945027 9.441378 47 H 9.706947 8.492599 8.837144 10.725139 13.291809 48 H 7.933041 7.349303 6.311250 8.010023 11.864772 41 42 43 44 45 41 H 0.000000 42 H 6.040869 0.000000 43 H 10.464136 7.607833 0.000000 44 H 5.538040 4.166697 9.360864 0.000000 45 H 11.637430 9.366103 2.295013 10.335474 0.000000 46 H 8.426567 7.829768 4.766123 7.324172 4.295011 47 H 13.175870 11.238860 4.714299 11.498352 2.454710 48 H 10.460501 10.016898 6.315926 8.906139 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552779447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131634563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 4.75D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003552 -0.000002346 2 9 0.000000385 -0.000002261 -0.000000390 3 9 -0.000000352 0.000002031 0.000000500 4 8 -0.000000236 0.000001689 0.000000623 5 7 0.000000388 -0.000000935 0.000003355 6 7 0.000000058 -0.000000389 -0.000001664 7 7 -0.000000102 0.000000544 0.000004204 8 7 0.000000273 -0.000000684 0.000005738 9 7 -0.000000348 0.000001935 -0.000000603 10 6 -0.000000059 0.000000219 0.000000226 11 6 0.000000045 -0.000000406 -0.000001789 12 6 0.000000247 -0.000001342 0.000001541 13 6 -0.000000112 0.000000699 0.000000226 14 6 -0.000000275 0.000001172 -0.000003129 15 6 0.000000175 -0.000001236 -0.000001879 16 6 0.000000078 -0.000000599 0.000000015 17 6 -0.000000427 0.000002438 0.000000602 18 6 0.000000224 -0.000001540 -0.000001846 19 6 0.000000031 -0.000000138 0.000000055 20 6 -0.000000516 0.000002894 0.000000711 21 6 0.000000403 -0.000001653 0.000004267 22 6 0.000000560 -0.000003329 -0.000002221 23 6 -0.000000259 0.000001619 0.000000405 24 6 0.000000087 -0.000000808 -0.000001599 25 6 -0.000000054 0.000000587 0.000005718 26 6 0.000000263 -0.000001749 -0.000002061 27 6 -0.000000189 0.000000843 -0.000000862 28 6 0.000000154 -0.000001073 -0.000001776 29 6 -0.000000324 0.000001574 -0.000000631 30 6 -0.000000127 0.000000618 -0.000001091 31 6 -0.000000244 0.000001383 -0.000000849 32 1 0.000000214 -0.000001418 -0.000002204 33 1 0.000000306 -0.000001521 0.000001640 34 1 0.000000503 -0.000002607 0.000001112 35 1 -0.000000446 0.000002213 -0.000002771 36 1 -0.000000382 0.000001781 -0.000003094 37 1 -0.000000230 0.000000713 -0.000004512 38 1 -0.000000303 0.000001828 0.000001952 39 1 -0.000000592 0.000003435 0.000000831 40 1 0.000000201 -0.000001172 -0.000000169 41 1 -0.000000739 0.000004274 0.000000983 42 1 0.000000611 -0.000002892 0.000003877 43 1 0.000000738 -0.000004461 -0.000002376 44 1 -0.000000161 0.000001642 0.000006697 45 1 0.000000492 -0.000003083 -0.000002665 46 1 -0.000000294 0.000001632 -0.000000495 47 1 0.000000280 -0.000001832 -0.000002202 48 1 -0.000000519 0.000002917 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000001842 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 0.000000063 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 92 188 DE= -4.05D-11 DEPred=-4.85D-11 R= 8.34D-01 Trust test= 8.34D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00316 0.00462 0.00599 0.00674 0.00844 Eigenvalues --- 0.00900 0.00990 0.01421 0.01543 0.01784 Eigenvalues --- 0.01876 0.01891 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02194 0.02201 0.02209 Eigenvalues --- 0.02213 0.02228 0.02247 0.02259 0.02276 Eigenvalues --- 0.02285 0.02290 0.02332 0.02506 0.02520 Eigenvalues --- 0.02600 0.02786 0.03290 0.03783 0.04008 Eigenvalues --- 0.05054 0.05354 0.05428 0.05600 0.05668 Eigenvalues --- 0.05711 0.06111 0.06479 0.06595 0.07399 Eigenvalues --- 0.07949 0.08194 0.08769 0.09354 0.12385 Eigenvalues --- 0.14680 0.15438 0.15820 0.15942 0.15977 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16025 Eigenvalues --- 0.16054 0.16137 0.16211 0.16743 0.17198 Eigenvalues --- 0.18106 0.19966 0.21980 0.22150 0.22314 Eigenvalues --- 0.22848 0.23116 0.23410 0.24116 0.24323 Eigenvalues --- 0.24661 0.24855 0.25012 0.25060 0.25561 Eigenvalues --- 0.25686 0.25902 0.26283 0.27177 0.28148 Eigenvalues --- 0.29093 0.29315 0.29987 0.31398 0.32387 Eigenvalues --- 0.32697 0.33175 0.34244 0.34516 0.34540 Eigenvalues --- 0.34652 0.34697 0.34813 0.35195 0.35261 Eigenvalues --- 0.35490 0.35503 0.35542 0.35637 0.35701 Eigenvalues --- 0.35816 0.36005 0.36046 0.36109 0.36320 Eigenvalues --- 0.36757 0.41123 0.41925 0.42483 0.42746 Eigenvalues --- 0.43139 0.43592 0.44931 0.46003 0.46530 Eigenvalues --- 0.46896 0.47368 0.47670 0.47827 0.48151 Eigenvalues --- 0.48809 0.49048 0.50474 0.50673 0.52362 Eigenvalues --- 0.53505 0.54251 0.55936 0.57052 0.62450 Eigenvalues --- 0.65230 0.67289 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.02891563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.16327953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 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0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.973351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700259 2.596326 2 9 0 -3.549669 -1.001994 1.765910 3 9 0 -6.991682 -0.957359 -1.399753 4 8 0 -0.814809 0.237207 -1.265026 5 7 0 -2.120126 2.019276 0.700951 6 7 0 1.556028 -1.052314 0.249750 7 7 0 -1.849557 2.725944 -0.421248 8 7 0 -3.659757 3.572183 0.623235 9 7 0 8.634002 0.988718 -1.670979 10 6 0 -1.514324 -0.222066 -0.134157 11 6 0 -0.878575 -1.580378 0.289261 12 6 0 -1.368066 0.817734 1.004631 13 6 0 -2.998790 -0.433046 -0.467719 14 6 0 -0.819048 -2.561654 -0.885904 15 6 0 0.489754 -1.407732 0.898000 16 6 0 -3.943015 -0.807267 0.486949 17 6 0 -3.470909 -0.246522 -1.766918 18 6 0 2.659376 -0.983849 1.074634 19 6 0 -5.286035 -0.989782 0.207504 20 6 0 -4.810001 -0.418960 -2.100432 21 6 0 -3.204880 2.529804 1.300483 22 6 0 2.418029 -1.299641 2.383133 23 6 0 -5.695227 -0.787693 -1.101161 24 6 0 3.954502 -0.573915 0.498159 25 6 0 -2.799951 3.644693 -0.422008 26 6 0 5.152634 -0.726658 1.207180 27 6 0 3.991168 -0.017172 -0.786185 28 6 0 6.358194 -0.324378 0.655406 29 6 0 5.191303 0.386610 -1.349583 30 6 0 6.380425 0.235344 -0.627564 31 6 0 7.626716 0.651698 -1.204694 32 1 0 -1.529838 -1.997151 1.062287 33 1 0 -0.314044 1.082045 1.108806 34 1 0 -1.736535 0.429507 1.953002 35 1 0 -0.160753 -2.178898 -1.666574 36 1 0 -1.815323 -2.714714 -1.307448 37 1 0 -0.436290 -3.526731 -0.545882 38 1 0 -1.013362 1.183871 -1.365576 39 1 0 -2.758255 0.035219 -2.532149 40 1 0 -5.982873 -1.277176 0.984359 41 1 0 -5.163836 -0.271726 -3.113479 42 1 0 -3.614394 2.120729 2.212654 43 1 0 3.102978 -1.306412 3.217975 44 1 0 -2.867387 4.390609 -1.200702 45 1 0 5.153016 -1.174022 2.194834 46 1 0 3.064995 0.097216 -1.336630 47 1 0 7.281089 -0.447448 1.210460 48 1 0 5.211061 0.819323 -2.343346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599492 4.266339 6.292765 0.000000 5 N 5.073806 3.507962 6.083204 2.957141 0.000000 6 N 2.560102 5.326295 8.705931 3.094880 4.811689 7 N 5.960355 4.644520 6.400442 2.824265 1.353483 8 N 7.159483 4.716028 5.975865 4.772979 2.188156 9 N 9.347890 12.814717 15.748739 9.487339 11.060712 10 C 3.850938 2.891569 5.669554 1.406811 2.467390 11 C 2.834395 3.106407 6.372676 2.392382 3.829940 12 C 3.663054 2.941147 6.368443 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920821 4.113508 6.398376 2.824425 5.019545 15 C 1.744963 4.151485 7.839285 3.014365 4.312155 16 C 5.234456 1.352176 3.588390 3.734436 3.370173 17 C 6.251614 3.613560 3.610532 2.746044 3.612317 18 C 2.534284 6.247434 9.963243 4.362906 5.657034 19 C 6.542923 2.333183 2.343834 4.864742 4.395555 20 C 7.400457 4.108158 2.353839 4.134007 4.585648 21 C 5.943215 3.578979 5.813042 4.189305 1.340437 22 C 1.715500 6.006911 10.147416 5.110989 5.868543 23 C 7.498078 3.587400 1.341171 4.989564 4.889584 24 C 3.981525 7.622534 11.116116 5.149084 6.608091 25 C 7.097749 5.190449 6.301228 4.032669 2.089301 26 C 4.705408 8.724566 12.423113 6.530790 7.790344 27 C 4.969012 8.021676 11.040082 4.836467 6.611097 28 C 6.079410 9.992904 13.521964 7.446839 8.796402 29 C 6.287241 9.382916 12.256994 6.008565 7.767063 30 C 6.759310 10.289144 13.447381 7.223417 8.786736 31 C 8.190313 11.682070 14.707980 8.451911 10.025102 32 H 2.775153 2.359055 6.080670 3.304544 4.075621 33 H 3.333968 3.904391 7.419089 2.568968 2.075253 34 H 3.346738 2.317683 6.385996 3.352949 2.059646 35 H 4.388156 4.965057 6.944417 2.535073 5.202785 36 H 4.787445 3.922614 5.467313 3.117157 5.151430 37 H 3.827441 4.627289 7.092526 3.850672 5.928582 38 H 5.212736 4.584437 6.350302 0.972474 2.488646 39 H 6.458862 4.491710 4.493265 2.328815 3.846638 40 H 6.949310 2.570414 2.608442 5.836264 5.086033 41 H 8.353297 5.191075 2.597685 4.752875 5.390986 42 H 5.823603 3.155181 5.824963 4.845574 2.127998 43 H 2.452356 6.816074 11.106187 6.150537 6.684042 44 H 8.043660 6.192451 6.756493 4.633353 3.130160 45 H 4.439000 8.714947 12.667347 7.041104 8.082538 46 H 4.898498 7.388355 10.112015 3.882989 5.893345 47 H 6.779917 10.859160 14.518444 8.493548 9.732788 48 H 7.108318 9.846500 12.367453 6.149207 8.028320 6 7 8 9 10 6 N 0.000000 7 N 5.130642 0.000000 8 N 6.980679 2.254749 0.000000 9 N 7.612669 10.699756 12.770052 0.000000 10 C 3.203710 2.980867 4.424122 10.335199 0.000000 11 C 2.491527 4.471246 5.864759 10.046488 1.558355 12 C 3.552078 2.430273 3.603373 10.355167 1.549004 13 C 4.652378 3.361862 4.203442 11.780963 1.536039 14 C 3.034602 5.407084 6.926117 10.128260 2.553861 15 C 1.297494 4.929510 6.487950 8.869690 2.547053 16 C 5.509609 4.206064 4.390717 12.886566 2.574252 17 C 5.475980 3.643511 4.508992 12.168151 2.548477 18 C 1.379310 6.027495 7.803373 6.864806 4.411492 19 C 6.842480 5.100131 4.860981 14.184872 3.864185 20 C 6.815484 4.634039 4.966956 13.524319 3.842719 21 C 6.049947 2.199939 1.323682 12.302994 3.533972 22 C 2.314203 6.502474 7.985699 7.765998 4.791797 23 C 7.380765 5.253295 5.111282 14.450160 4.328392 24 C 2.458302 6.739546 8.670797 5.389313 5.516492 25 C 6.441093 1.321873 1.355382 11.804635 4.085036 26 C 3.736080 7.975143 9.822386 4.831795 6.819247 27 C 2.841582 6.463120 8.567765 4.832244 5.547753 28 C 4.873935 8.822177 10.749119 3.509357 7.912674 29 C 4.224168 7.477165 9.611512 3.509702 6.842016 30 C 5.069768 8.601061 10.653838 2.595168 7.923367 31 C 6.470882 9.732216 11.800637 1.160012 9.244898 32 H 3.327988 4.960920 5.978864 10.940283 2.140712 33 H 2.964901 2.720527 4.198852 9.370349 2.164794 34 H 3.992221 3.305066 3.917075 10.999726 2.197762 35 H 2.808706 5.334826 7.110639 9.347809 2.830132 36 H 4.068716 5.512467 6.830414 11.092157 2.771373 37 H 3.274920 6.411615 7.883664 10.194377 3.500355 38 H 3.769824 1.992226 4.082011 9.654170 1.934945 39 H 5.247355 3.538593 4.824860 11.464480 2.713655 40 H 7.577944 5.923260 5.389208 15.027912 4.725702 41 H 7.554946 5.217143 5.567847 13.930178 4.711450 42 H 6.376085 3.227750 2.152911 12.899118 3.925112 43 H 3.356780 7.350607 8.733152 7.730570 5.807931 44 H 7.162110 2.101103 2.150446 12.003165 4.923928 45 H 4.091025 8.431467 10.132194 5.633757 7.126278 46 H 2.472853 5.648092 7.819128 5.649815 4.745318 47 H 5.836536 9.803141 11.670664 3.492225 8.900454 48 H 4.856587 7.561877 9.750398 3.492463 7.155125 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528147 0.000000 14 C 1.532142 3.910986 3.075244 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166634 3.088525 1.393914 3.836896 4.492100 17 C 3.567526 3.638142 1.394850 3.628828 4.912947 18 C 3.672840 4.412583 5.890422 4.293322 2.217687 19 C 4.447605 4.387825 2.448954 4.860072 5.831913 20 C 4.745064 4.797681 2.438531 4.689767 6.168927 21 C 4.829892 2.528358 3.456515 6.032862 5.414471 22 C 3.915445 4.551710 6.182254 4.770529 2.436298 23 C 5.075604 5.073074 2.792454 5.193303 6.529554 24 C 4.941178 5.524757 7.021469 5.352898 3.586029 25 C 5.612393 3.475239 4.082840 6.531303 6.171837 26 C 6.160105 6.704156 8.326896 6.588566 4.722489 27 C 5.226336 5.711872 7.009556 5.442657 4.126747 28 C 7.354075 7.818022 9.424774 7.674233 5.972528 29 C 6.587737 6.982372 8.278112 6.710558 5.511430 30 C 7.538600 7.939922 9.404359 7.728024 6.302940 31 C 8.919307 9.263628 10.706128 9.042024 7.720026 32 H 1.093349 2.820120 2.635368 2.149263 2.110250 33 H 2.842331 1.091639 3.462483 4.184548 2.624790 34 H 2.746592 1.088989 2.863072 4.224715 3.073245 35 H 2.167668 4.191985 3.541144 1.090550 2.755884 36 H 2.171105 4.245461 2.704024 1.092561 3.447547 37 H 2.163647 4.706025 4.017885 1.092470 2.726263 38 H 3.224550 2.424407 2.713391 3.781111 3.754935 39 H 3.755490 3.879918 2.130493 3.635162 4.939392 40 H 5.160325 5.068086 3.424301 5.640289 6.474519 41 H 5.626248 5.705578 3.422498 5.392870 7.024639 42 H 4.988220 2.864106 3.753017 6.272139 5.569774 43 H 4.950271 5.422280 7.181829 5.813754 3.495924 44 H 6.467461 4.458350 4.880797 7.254568 7.021090 45 H 6.338488 6.921574 8.607565 6.861634 4.845866 46 H 4.583622 5.064847 6.148631 4.728481 3.726970 47 H 8.289286 8.743623 10.415969 8.629996 6.866004 48 H 7.054988 7.381996 8.513991 7.065222 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630846 6.796945 0.000000 19 C 1.383873 2.783067 7.992591 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513221 4.145806 6.840048 4.232410 4.778896 22 C 6.655886 7.280905 1.367532 8.011366 8.551161 23 C 2.364894 2.384049 8.635505 1.385959 1.384966 24 C 7.900972 7.770102 1.475710 9.254456 9.142931 25 C 4.685376 4.171393 7.312153 5.296721 4.834323 26 C 9.124476 9.134620 2.509990 10.489728 10.501860 27 C 8.074427 7.529743 2.484106 9.380825 8.907819 28 C 10.313896 10.123487 3.780464 11.671823 11.503571 29 C 9.393293 8.695341 3.763727 10.681460 10.061749 30 C 10.435641 9.928701 4.269674 11.760296 11.305887 31 C 11.783417 11.148102 5.704807 13.093048 12.514815 32 H 2.751411 3.851865 4.310040 3.981767 4.822131 33 H 4.138313 4.472212 3.620817 5.461273 5.724146 34 H 2.923607 4.159673 4.700333 4.202392 5.157172 35 H 4.563391 3.834224 4.110412 5.585220 4.990102 36 H 3.374210 3.007334 5.356597 4.161288 3.855828 37 H 4.556242 4.632452 4.321512 5.524829 5.586073 38 H 3.997417 2.871696 4.913516 5.045303 4.186113 39 H 3.350880 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865454 8.647696 1.082442 3.410000 41 H 3.839309 2.163299 8.902249 3.399921 1.083117 42 H 3.414559 4.632651 7.091804 4.060824 5.146086 43 H 7.573220 8.317963 2.212406 8.918448 9.575398 44 H 5.569835 4.710395 8.037851 6.064776 5.264525 45 H 9.262244 9.535608 2.740302 10.628133 10.875713 46 H 7.297652 6.559066 2.673466 8.561870 7.928769 47 H 11.253153 11.158433 4.654719 12.618743 12.536238 48 H 9.718718 8.766122 4.630887 10.953024 10.100199 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793278 8.844621 0.000000 24 C 7.844332 2.537825 9.783700 0.000000 25 C 2.091392 7.716383 5.337595 8.016607 0.000000 26 C 8.970022 3.031375 11.090908 1.400558 9.219901 27 C 7.913556 3.763518 9.722096 1.400302 7.724064 28 C 10.000743 4.411471 12.189550 2.421720 10.039221 29 C 9.061568 4.946479 10.952499 2.422072 8.679610 30 C 10.042907 5.207788 12.128160 2.794146 9.795163 31 C 11.275046 6.618961 13.399878 4.229302 10.875936 32 H 4.832786 4.220996 4.847036 5.694017 5.970487 33 H 3.238777 3.841948 6.110401 4.619046 3.884621 34 H 2.644440 4.520549 5.145944 5.959138 4.136296 35 H 6.343659 4.880915 5.734591 4.919081 6.513717 36 H 6.019730 5.791726 4.337006 6.413588 6.495810 37 H 6.910555 4.656844 5.955424 5.393347 7.551924 38 H 3.704343 5.656420 5.086928 5.589543 3.184001 39 H 4.594725 7.261939 3.369082 7.390191 4.181235 40 H 4.723375 8.516585 2.161418 9.974086 6.027740 41 H 5.582933 9.420935 2.144300 9.812203 5.307570 42 H 1.080323 6.936722 4.875465 8.215156 3.150750 43 H 7.627738 1.079889 9.814907 2.942625 8.521002 44 H 3.135670 8.553270 5.900966 8.606439 1.080418 45 H 9.185457 2.744338 11.344479 2.162238 9.660101 46 H 7.223792 4.025719 8.807951 2.146646 6.915107 47 H 10.900811 5.074520 13.184997 3.404343 11.001724 48 H 9.329057 5.884780 11.093811 3.405026 8.709223 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435155 32 H 6.803718 6.149689 8.073708 7.528158 8.391179 33 H 5.758963 4.830540 6.833912 6.069279 6.967625 34 H 7.025212 6.364687 8.232662 7.674884 8.519510 35 H 6.212853 4.763044 7.164322 5.943637 7.049477 36 H 7.669950 6.423689 8.739158 7.662427 8.737011 37 H 6.492280 5.654833 7.606784 6.901448 7.786365 38 H 6.949007 5.179143 7.790957 6.255697 7.490825 39 H 8.783235 6.971789 9.664339 8.044713 9.337182 40 H 11.151333 10.208032 12.382163 11.535930 12.559345 41 H 11.193954 9.449613 12.122889 10.524906 11.819766 42 H 9.272506 8.450339 10.385377 9.655930 10.560204 43 H 2.929249 4.299339 4.257650 5.300001 5.282692 44 H 9.813514 8.163341 10.525568 8.999814 10.154641 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797861 0.000000 33 H 8.282098 3.310856 0.000000 34 H 9.883870 2.593216 1.778188 0.000000 35 H 8.298813 3.058448 4.284855 4.731616 0.000000 36 H 10.024739 2.492397 4.744207 4.530218 1.775857 37 H 9.105239 2.474200 4.898342 4.856633 1.774408 38 H 8.657947 4.034869 2.573320 3.479225 3.482206 39 H 10.487603 4.308075 4.508499 4.616921 3.521158 40 H 13.918815 4.511536 6.141419 4.677865 6.460466 41 H 12.965122 5.798280 6.571215 6.156895 5.546321 42 H 11.840560 4.756643 3.631756 2.540473 6.742613 43 H 6.622567 5.156267 4.672190 5.294756 5.939022 44 H 11.140272 6.907506 4.774932 5.187967 7.120486 45 H 4.583583 6.827938 6.013156 7.077831 6.645028 46 H 4.597191 5.590498 4.285785 5.829818 3.961693 47 H 2.675920 8.947400 7.748273 9.090542 8.164329 48 H 2.675821 8.060433 6.520212 8.177998 6.189001 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816086 0.000000 39 H 3.154544 4.693002 2.392686 0.000000 40 H 4.968639 6.177922 6.022872 4.948371 0.000000 41 H 4.521336 6.287869 4.732902 2.493788 4.298142 42 H 6.245742 7.042987 4.521813 5.253140 4.320204 43 H 6.830259 5.623420 6.644900 8.319732 9.356419 44 H 7.183582 8.308026 3.707797 4.555664 6.826751 45 H 7.949683 6.654856 7.500693 9.294883 11.201960 46 H 5.632522 5.100713 4.220741 5.945027 9.441390 47 H 9.706960 8.492624 8.837142 10.725135 13.291812 48 H 7.933005 7.349261 6.311289 8.010023 11.864783 41 42 43 44 45 41 H 0.000000 42 H 6.040886 0.000000 43 H 10.464133 7.607828 0.000000 44 H 5.538029 4.166697 9.360876 0.000000 45 H 11.637429 9.366065 2.294995 10.335455 0.000000 46 H 8.426563 7.829831 4.766134 7.324264 4.295011 47 H 13.175867 11.238838 4.714292 11.498350 2.454709 48 H 10.460496 10.016958 6.315936 8.906236 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833845 0.0627081 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551535980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130390874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000003513 -0.000002403 2 9 0.000000415 -0.000002339 -0.000000310 3 9 -0.000000550 0.000002059 0.000000413 4 8 -0.000000468 0.000001812 0.000000547 5 7 -0.000000220 -0.000000733 0.000003223 6 7 -0.000000148 -0.000000576 -0.000001477 7 7 -0.000000192 0.000000408 0.000004362 8 7 0.000000305 -0.000000711 0.000005714 9 7 -0.000000455 0.000001928 -0.000000576 10 6 -0.000000062 0.000000103 0.000000406 11 6 0.000000007 -0.000000228 -0.000001818 12 6 0.000000314 -0.000001347 0.000001327 13 6 -0.000000185 0.000000626 0.000000480 14 6 -0.000000293 0.000001185 -0.000003088 15 6 0.000000309 -0.000001266 -0.000002038 16 6 0.000000626 -0.000000403 -0.000000163 17 6 -0.000000503 0.000002478 0.000000498 18 6 0.000000504 -0.000001408 -0.000001624 19 6 -0.000000472 -0.000000181 -0.000000338 20 6 -0.000000371 0.000002949 0.000000637 21 6 0.000000793 -0.000002045 0.000004435 22 6 0.000000542 -0.000003367 -0.000002307 23 6 0.000000001 0.000001539 0.000000872 24 6 0.000000067 -0.000000916 -0.000001677 25 6 0.000000315 0.000000680 0.000005535 26 6 0.000000239 -0.000001807 -0.000002274 27 6 -0.000000171 0.000000964 -0.000000706 28 6 0.000000042 -0.000001075 -0.000002211 29 6 -0.000000082 0.000001644 -0.000000372 30 6 -0.000000003 0.000000637 -0.000001055 31 6 -0.000000339 0.000001367 -0.000000806 32 1 0.000000185 -0.000001513 -0.000002114 33 1 0.000000304 -0.000001494 0.000001659 34 1 0.000000435 -0.000002596 0.000001093 35 1 -0.000000478 0.000002201 -0.000002739 36 1 -0.000000420 0.000001734 -0.000003122 37 1 -0.000000179 0.000000683 -0.000004553 38 1 -0.000000177 0.000001865 0.000001936 39 1 -0.000000585 0.000003463 0.000000843 40 1 0.000000296 -0.000001175 -0.000000117 41 1 -0.000000743 0.000004311 0.000001017 42 1 0.000000472 -0.000002884 0.000003862 43 1 0.000000758 -0.000004405 -0.000002383 44 1 -0.000000209 0.000001734 0.000006705 45 1 0.000000505 -0.000003256 -0.000002618 46 1 -0.000000360 0.000001761 -0.000000478 47 1 0.000000275 -0.000001954 -0.000002232 48 1 -0.000000553 0.000003062 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000139 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 6.50D-11 DEPred=-2.97D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00316 0.00462 0.00599 0.00674 0.00844 Eigenvalues --- 0.00900 0.00990 0.01421 0.01543 0.01784 Eigenvalues --- 0.01876 0.01891 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02194 0.02201 0.02209 Eigenvalues --- 0.02213 0.02228 0.02247 0.02259 0.02276 Eigenvalues --- 0.02285 0.02290 0.02332 0.02506 0.02520 Eigenvalues --- 0.02600 0.02786 0.03290 0.03783 0.04008 Eigenvalues --- 0.05054 0.05354 0.05428 0.05600 0.05668 Eigenvalues --- 0.05711 0.06111 0.06479 0.06595 0.07399 Eigenvalues --- 0.07949 0.08194 0.08769 0.09354 0.12385 Eigenvalues --- 0.14680 0.15438 0.15820 0.15942 0.15977 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16025 Eigenvalues --- 0.16054 0.16137 0.16211 0.16743 0.17198 Eigenvalues --- 0.18106 0.19966 0.21980 0.22150 0.22314 Eigenvalues --- 0.22848 0.23116 0.23410 0.24116 0.24323 Eigenvalues --- 0.24661 0.24855 0.25012 0.25060 0.25561 Eigenvalues --- 0.25686 0.25902 0.26283 0.27177 0.28148 Eigenvalues --- 0.29093 0.29315 0.29987 0.31398 0.32387 Eigenvalues --- 0.32697 0.33175 0.34244 0.34516 0.34540 Eigenvalues --- 0.34652 0.34697 0.34813 0.35195 0.35261 Eigenvalues --- 0.35490 0.35503 0.35542 0.35637 0.35701 Eigenvalues --- 0.35816 0.36005 0.36046 0.36109 0.36320 Eigenvalues --- 0.36757 0.41123 0.41925 0.42483 0.42746 Eigenvalues --- 0.43139 0.43592 0.44931 0.46003 0.46530 Eigenvalues --- 0.46896 0.47368 0.47670 0.47827 0.48151 Eigenvalues --- 0.48809 0.49048 0.50474 0.50673 0.52362 Eigenvalues --- 0.53505 0.54251 0.55936 0.57052 0.62450 Eigenvalues --- 0.65230 0.67289 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.17362785D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30891 0.69109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 -0.00000 0.00000 2.11998 A53 2.09696 -0.00000 -0.00000 0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 -0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 -0.00000 0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A59 2.25134 -0.00000 -0.00000 0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 -0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07748 A66 2.00255 -0.00000 -0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 -0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 -0.00000 0.00000 -0.00000 0.00000 2.07403 A72 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 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0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 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 0.000020 0.000004 NO Predicted change in Energy=-6.754794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700262 2.596326 2 9 0 -3.549665 -1.001991 1.765914 3 9 0 -6.991686 -0.957365 -1.399741 4 8 0 -0.814813 0.237198 -1.265034 5 7 0 -2.120121 2.019276 0.700936 6 7 0 1.556027 -1.052315 0.249751 7 7 0 -1.849552 2.725939 -0.421266 8 7 0 -3.659740 3.572196 0.623223 9 7 0 8.633999 0.988732 -1.670969 10 6 0 -1.514325 -0.222070 -0.134161 11 6 0 -0.878576 -1.580381 0.289262 12 6 0 -1.368064 0.817735 1.004622 13 6 0 -2.998791 -0.433051 -0.467719 14 6 0 -0.819051 -2.561662 -0.885900 15 6 0 0.489752 -1.407734 0.898001 16 6 0 -3.943014 -0.807268 0.486953 17 6 0 -3.470914 -0.246530 -1.766917 18 6 0 2.659374 -0.983850 1.074635 19 6 0 -5.286036 -0.989783 0.207513 20 6 0 -4.810006 -0.418969 -2.100426 21 6 0 -3.204868 2.529816 1.300473 22 6 0 2.418028 -1.299643 2.383133 23 6 0 -5.695230 -0.787699 -1.101152 24 6 0 3.954500 -0.573914 0.498161 25 6 0 -2.799938 3.644695 -0.422025 26 6 0 5.152635 -0.726687 1.207170 27 6 0 3.991161 -0.017137 -0.786168 28 6 0 6.358195 -0.324403 0.655398 29 6 0 5.191297 0.386650 -1.349564 30 6 0 6.380422 0.235353 -0.627557 31 6 0 7.626713 0.651710 -1.204685 32 1 0 -1.529839 -1.997152 1.062289 33 1 0 -0.314042 1.082044 1.108795 34 1 0 -1.736533 0.429513 1.952995 35 1 0 -0.160759 -2.178906 -1.666573 36 1 0 -1.815326 -2.714725 -1.307441 37 1 0 -0.436289 -3.526736 -0.545876 38 1 0 -1.013362 1.183862 -1.365585 39 1 0 -2.758262 0.035209 -2.532150 40 1 0 -5.982870 -1.277174 0.984371 41 1 0 -5.163845 -0.271738 -3.113473 42 1 0 -3.614381 2.120748 2.212647 43 1 0 3.102976 -1.306412 3.217975 44 1 0 -2.867373 4.390609 -1.200721 45 1 0 5.153020 -1.174078 2.194811 46 1 0 3.064985 0.097275 -1.336604 47 1 0 7.281093 -0.447498 1.210441 48 1 0 5.211051 0.819389 -2.343316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599497 4.266339 6.292765 0.000000 5 N 5.073811 3.507966 6.083205 2.957140 0.000000 6 N 2.560102 5.326290 8.705931 3.094883 4.811685 7 N 5.960360 4.644523 6.400444 2.824263 1.353483 8 N 7.159487 4.716041 5.975883 4.772981 2.188156 9 N 9.347889 12.814710 15.748743 9.487341 11.060699 10 C 3.850940 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106405 6.372675 2.392382 3.829940 12 C 3.663059 2.941147 6.368443 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920819 4.113507 6.398377 2.824424 5.019544 15 C 1.744963 4.151481 7.839284 3.014367 4.312155 16 C 5.234453 1.352176 3.588390 3.734436 3.370175 17 C 6.251615 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247428 9.963242 4.362910 5.657031 19 C 6.542920 2.333184 2.343834 4.864741 4.395556 20 C 7.400455 4.108158 2.353839 4.134006 4.585647 21 C 5.943219 3.578991 5.813052 4.189307 1.340436 22 C 1.715500 6.006905 10.147414 5.110994 5.868544 23 C 7.498075 3.587400 1.341171 4.989564 4.889584 24 C 3.981525 7.622528 11.116117 5.149087 6.608084 25 C 7.097753 5.190458 6.301241 4.032670 2.089301 26 C 4.705409 8.724564 12.423113 6.530796 7.790352 27 C 4.969011 8.021666 11.040083 4.836464 6.611069 28 C 6.079410 9.992900 13.521966 7.446844 8.796406 29 C 6.287239 9.382906 12.256996 6.008563 7.767036 30 C 6.759309 10.289138 13.447384 7.223420 8.786724 31 C 8.190313 11.682064 14.707983 8.451913 10.025090 32 H 2.775151 2.359052 6.080668 3.304544 4.075623 33 H 3.333973 3.904390 7.419089 2.568970 2.075253 34 H 3.346743 2.317681 6.385992 3.352949 2.059645 35 H 4.388157 4.965056 6.944417 2.535069 5.202782 36 H 4.787442 3.922614 5.467316 3.117158 5.151432 37 H 3.827437 4.627291 7.092530 3.850671 5.928582 38 H 5.212739 4.584438 6.350306 0.972474 2.488644 39 H 6.458864 4.491710 4.493266 2.328815 3.846634 40 H 6.949303 2.570413 2.608443 5.836263 5.086035 41 H 8.353297 5.191075 2.597685 4.752875 5.390984 42 H 5.823608 3.155195 5.824973 4.845576 2.127998 43 H 2.452357 6.816068 11.106185 6.150543 6.684044 44 H 8.043664 6.192461 6.756507 4.633353 3.130160 45 H 4.439001 8.714946 12.667346 7.041112 8.082559 46 H 4.898496 7.388342 10.112017 3.882980 5.893300 47 H 6.779917 10.859159 14.518445 8.493555 9.732800 48 H 7.108316 9.846488 12.367457 6.149201 8.028281 6 7 8 9 10 6 N 0.000000 7 N 5.130636 0.000000 8 N 6.980674 2.254749 0.000000 9 N 7.612669 10.699742 12.770028 0.000000 10 C 3.203709 2.980866 4.424127 10.335197 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552073 2.430273 3.603374 10.355158 1.549004 13 C 4.652378 3.361863 4.203452 11.780963 1.536038 14 C 3.034604 5.407082 6.926123 10.128266 2.553861 15 C 1.297494 4.929509 6.487950 8.869690 2.547054 16 C 5.509606 4.206066 4.390731 12.886563 2.574251 17 C 5.475982 3.643510 4.509002 12.168155 2.548477 18 C 1.379310 6.027492 7.803367 6.864806 4.411492 19 C 6.842478 5.100134 4.860999 14.184872 3.864185 20 C 6.815485 4.634039 4.966969 13.524324 3.842719 21 C 6.049942 2.199939 1.323682 12.302974 3.533976 22 C 2.314203 6.502476 7.985697 7.765997 4.791798 23 C 7.380765 5.253298 5.111299 14.450163 4.328392 24 C 2.458302 6.739539 8.670785 5.389313 5.516491 25 C 6.441088 1.321873 1.355381 11.804615 4.085038 26 C 3.736078 7.975152 9.822390 4.831795 6.819249 27 C 2.841585 6.463091 8.567729 4.832244 5.547747 28 C 4.873933 8.822182 10.749118 3.509357 7.912676 29 C 4.224170 7.477135 9.611475 3.509702 6.842010 30 C 5.069769 8.601049 10.653818 2.595168 7.923365 31 C 6.470883 9.732203 11.800615 1.160012 9.244896 32 H 3.327988 4.960920 5.978871 10.940284 2.140712 33 H 2.964895 2.720527 4.198849 9.370338 2.164795 34 H 3.992218 3.305066 3.917075 10.999717 2.197762 35 H 2.808711 5.334821 7.110641 9.347819 2.830129 36 H 4.068719 5.512468 6.830426 11.092166 2.771375 37 H 3.274921 6.411613 7.883671 10.194382 3.500355 38 H 3.769822 1.992223 4.082012 9.654165 1.934946 39 H 5.247358 3.538589 4.824865 11.464486 2.713655 40 H 7.577942 5.923263 5.389226 15.027909 4.725702 41 H 7.554948 5.217143 5.567859 13.930186 4.711450 42 H 6.376081 3.227751 2.152911 12.899099 3.925117 43 H 3.356780 7.350610 8.733149 7.730567 5.807933 44 H 7.162105 2.101104 2.150446 12.003143 4.923931 45 H 4.091020 8.431489 10.132213 5.633757 7.126284 46 H 2.472860 5.648043 7.819075 5.649815 4.745306 47 H 5.836533 9.803155 11.670672 3.492225 8.900458 48 H 4.856591 7.561833 9.750346 3.492463 7.155116 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166633 3.088524 1.393913 3.836896 4.492097 17 C 3.567527 3.638140 1.394850 3.628830 4.912948 18 C 3.672840 4.412581 5.890422 4.293323 2.217687 19 C 4.447604 4.387824 2.448954 4.860073 5.831911 20 C 4.745064 4.797679 2.438531 4.689769 6.168927 21 C 4.829896 2.528359 3.456523 6.032868 5.414472 22 C 3.915445 4.551711 6.182254 4.770529 2.436298 23 C 5.075603 5.073072 2.792453 5.193304 6.529553 24 C 4.941178 5.524751 7.021469 5.352901 3.586029 25 C 5.612395 3.475239 4.082847 6.531306 6.171837 26 C 6.160102 6.704162 8.326898 6.588559 4.722487 27 C 5.226340 5.711851 7.009553 5.442674 4.126748 28 C 7.354073 7.818025 9.424775 7.674228 5.972527 29 C 6.587740 6.982352 8.278110 6.710574 5.511431 30 C 7.538601 7.939913 9.404359 7.728030 6.302940 31 C 8.919309 9.263618 10.706128 9.042030 7.720027 32 H 1.093349 2.820121 2.635366 2.149263 2.110250 33 H 2.842331 1.091639 3.462483 4.184547 2.624789 34 H 2.746593 1.088989 2.863069 4.224716 3.073245 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224551 2.424406 2.713393 3.781111 3.754936 39 H 3.755491 3.879916 2.130493 3.635164 4.939394 40 H 5.160323 5.068085 3.424301 5.640289 6.474516 41 H 5.626249 5.705576 3.422498 5.392872 7.024640 42 H 4.988225 2.864107 3.753025 6.272147 5.569775 43 H 4.950271 5.422282 7.181829 5.813754 3.495924 44 H 6.467463 4.458351 4.880804 7.254571 7.021090 45 H 6.338482 6.921590 8.607567 6.861618 4.845862 46 H 4.583628 5.064813 6.148625 4.728511 3.726974 47 H 8.289283 8.743632 10.415971 8.629987 6.866002 48 H 7.054993 7.381968 8.513987 7.065245 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630843 6.796947 0.000000 19 C 1.383873 2.783067 7.992588 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513232 4.145812 6.840043 4.232422 4.778904 22 C 6.655883 7.280907 1.367531 8.011362 8.551162 23 C 2.364894 2.384049 8.635505 1.385959 1.384967 24 C 7.900969 7.770105 1.475710 9.254454 9.142933 25 C 4.685385 4.171399 7.312148 5.296733 4.834332 26 C 9.124475 9.134624 2.509990 10.489727 10.501862 27 C 8.074422 7.529745 2.484106 9.380822 8.907822 28 C 10.313895 10.123490 3.780464 11.671822 11.503575 29 C 9.393288 8.695343 3.763727 10.681458 10.061753 30 C 10.435638 9.928705 4.269674 11.760295 11.305891 31 C 11.783414 11.148107 5.704807 13.093047 12.514820 32 H 2.751408 3.851864 4.310039 3.981764 4.822129 33 H 4.138312 4.472212 3.620813 5.461273 5.724146 34 H 2.923604 4.159670 4.700331 4.202389 5.157168 35 H 4.563389 3.834224 4.110417 5.585219 4.990101 36 H 3.374212 3.007338 5.356599 4.161290 3.855831 37 H 4.556245 4.632455 4.321511 5.524832 5.586076 38 H 3.997419 2.871699 4.913516 5.045306 4.186116 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414571 4.632658 7.091798 4.060837 5.146094 43 H 7.573216 8.317965 2.212405 8.918445 9.575398 44 H 5.569845 4.710403 8.037847 6.064789 5.264536 45 H 9.262244 9.535611 2.740301 10.628132 10.875714 46 H 7.297644 6.559067 2.673466 8.561866 7.928772 47 H 11.253153 11.158437 4.654719 12.618743 12.536241 48 H 9.718711 8.766125 4.630887 10.953021 10.100204 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793288 8.844619 0.000000 24 C 7.844322 2.537824 9.783701 0.000000 25 C 2.091393 7.716383 5.337606 8.016597 0.000000 26 C 8.970026 3.031377 11.090909 1.400558 9.219907 27 C 7.913525 3.763515 9.722097 1.400302 7.724030 28 C 10.000743 4.411472 12.189552 2.421720 10.039222 29 C 9.061536 4.946477 10.952501 2.422072 8.679575 30 C 10.042891 5.207787 12.128162 2.794146 9.795146 31 C 11.275028 6.618960 13.399881 4.229302 10.875917 32 H 4.832793 4.220995 4.847034 5.694016 5.970492 33 H 3.238774 3.841950 6.110401 4.619039 3.884620 34 H 2.644440 4.520550 5.145940 5.959133 4.136296 35 H 6.343660 4.880918 5.734591 4.919088 6.513716 36 H 6.019739 5.791725 4.337009 6.413592 6.495818 37 H 6.910561 4.656841 5.955428 5.393348 7.551927 38 H 3.704343 5.656423 5.086931 5.589541 3.184001 39 H 4.594728 7.261943 3.369083 7.390195 4.181238 40 H 4.723388 8.516580 2.161418 9.974082 6.027752 41 H 5.582939 9.420937 2.144300 9.812207 5.307578 42 H 1.080323 6.936721 4.875475 8.215146 3.150750 43 H 7.627736 1.079889 9.814905 2.942624 8.521001 44 H 3.135670 8.553270 5.900980 8.606429 1.080418 45 H 9.185475 2.744342 11.344479 2.162237 9.660121 46 H 7.223745 4.025715 8.807951 2.146646 6.915054 47 H 10.900820 5.074521 13.184998 3.404343 11.001735 48 H 9.329011 5.884777 11.093813 3.405026 8.709171 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149691 8.073706 7.528161 8.391180 33 H 5.758971 4.830514 6.833916 6.069255 6.967615 34 H 7.025219 6.364668 8.232665 7.674865 8.519502 35 H 6.212849 4.763066 7.164320 5.943658 7.049486 36 H 7.669944 6.423707 8.739154 7.662445 8.737019 37 H 6.492266 5.654852 7.606774 6.901465 7.786369 38 H 6.949013 5.179129 7.790961 6.255684 7.490821 39 H 8.783239 6.971794 9.664345 8.044719 9.337188 40 H 11.151330 10.208027 12.382160 11.535925 12.559342 41 H 11.193958 9.449619 12.122894 10.524913 11.819772 42 H 9.272510 8.450309 10.385377 9.655900 10.560188 43 H 2.929252 4.299333 4.257651 5.299995 5.282690 44 H 9.813520 8.163306 10.525569 8.999777 10.154624 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282087 3.310857 0.000000 34 H 9.883861 2.593218 1.778188 0.000000 35 H 8.298823 3.058448 4.284853 4.731615 0.000000 36 H 10.024747 2.492396 4.744208 4.530219 1.775857 37 H 9.105243 2.474202 4.898341 4.856634 1.774408 38 H 8.657943 4.034869 2.573320 3.479223 3.482202 39 H 10.487609 4.308075 4.508499 4.616918 3.521158 40 H 13.918812 4.511533 6.141418 4.677862 6.460465 41 H 12.965130 5.798279 6.571215 6.156891 5.546321 42 H 11.840542 4.756652 3.631753 2.540474 6.742616 43 H 6.622565 5.156266 4.672192 5.294758 5.939025 44 H 11.140252 6.907510 4.774931 5.187967 7.120485 45 H 4.583584 6.827932 6.013176 7.077847 6.645014 46 H 4.597191 5.590503 4.285740 5.829787 3.961730 47 H 2.675920 8.947397 7.748284 9.090551 8.164322 48 H 2.675821 8.060437 6.520177 8.177972 6.189030 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154549 4.693005 2.392688 0.000000 40 H 4.968640 6.177924 6.022874 4.948371 0.000000 41 H 4.521340 6.287873 4.732905 2.493788 4.298143 42 H 6.245752 7.042996 4.521814 5.253143 4.320217 43 H 6.830259 5.623417 6.644903 8.319736 9.356412 44 H 7.183590 8.308029 3.707797 4.555669 6.826765 45 H 7.949667 6.654829 7.500704 9.294887 11.201957 46 H 5.632551 5.100748 4.220714 5.945031 9.441384 47 H 9.706951 8.492606 8.837150 10.725141 13.291810 48 H 7.933031 7.349289 6.311269 8.010028 11.864778 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464134 7.607825 0.000000 44 H 5.538039 4.166697 9.360875 0.000000 45 H 11.637430 9.366083 2.295006 10.335477 0.000000 46 H 8.426570 7.829786 4.766127 7.324210 4.295011 47 H 13.175872 11.238846 4.714296 11.498362 2.454710 48 H 10.460505 10.016915 6.315929 8.906181 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627082 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550381387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129236539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2392 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003539 -0.000002341 2 9 0.000000412 -0.000002324 -0.000000333 3 9 -0.000000395 0.000002057 0.000000485 4 8 -0.000000288 0.000001689 0.000000602 5 7 0.000000069 -0.000000908 0.000003526 6 7 -0.000000076 -0.000000442 -0.000001616 7 7 0.000000091 0.000000662 0.000004063 8 7 0.000000387 -0.000000949 0.000005788 9 7 -0.000000441 0.000001941 -0.000000581 10 6 -0.000000034 0.000000153 0.000000198 11 6 0.000000011 -0.000000360 -0.000001793 12 6 0.000000326 -0.000001440 0.000001471 13 6 -0.000000134 0.000000683 0.000000289 14 6 -0.000000282 0.000001194 -0.000003126 15 6 0.000000309 -0.000001224 -0.000001969 16 6 0.000000188 -0.000000532 -0.000000065 17 6 -0.000000462 0.000002442 0.000000558 18 6 0.000000206 -0.000001531 -0.000001830 19 6 -0.000000088 -0.000000171 -0.000000032 20 6 -0.000000447 0.000002942 0.000000703 21 6 0.000000295 -0.000001630 0.000004287 22 6 0.000000534 -0.000003353 -0.000002145 23 6 -0.000000218 0.000001595 0.000000519 24 6 0.000000146 -0.000000839 -0.000001613 25 6 -0.000000036 0.000000705 0.000005708 26 6 0.000000319 -0.000001795 -0.000002089 27 6 -0.000000190 0.000000917 -0.000000884 28 6 0.000000086 -0.000001113 -0.000001859 29 6 -0.000000261 0.000001618 -0.000000555 30 6 -0.000000150 0.000000628 -0.000001095 31 6 -0.000000140 0.000001402 -0.000000879 32 1 0.000000200 -0.000001447 -0.000002167 33 1 0.000000332 -0.000001502 0.000001647 34 1 0.000000463 -0.000002598 0.000001120 35 1 -0.000000464 0.000002203 -0.000002748 36 1 -0.000000387 0.000001768 -0.000003096 37 1 -0.000000218 0.000000710 -0.000004518 38 1 -0.000000276 0.000001843 0.000001958 39 1 -0.000000586 0.000003455 0.000000846 40 1 0.000000232 -0.000001181 -0.000000155 41 1 -0.000000750 0.000004305 0.000000998 42 1 0.000000605 -0.000002883 0.000003785 43 1 0.000000743 -0.000004437 -0.000002380 44 1 -0.000000140 0.000001657 0.000006705 45 1 0.000000494 -0.000003129 -0.000002673 46 1 -0.000000323 0.000001664 -0.000000483 47 1 0.000000291 -0.000001865 -0.000002207 48 1 -0.000000529 0.000002960 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001848 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 0.000000030 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 92 190 DE= -2.27D-11 DEPred=-6.75D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00311 0.00408 0.00579 0.00672 0.00835 Eigenvalues --- 0.00884 0.00990 0.01426 0.01543 0.01784 Eigenvalues --- 0.01872 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02194 0.02201 0.02208 Eigenvalues --- 0.02212 0.02228 0.02248 0.02260 0.02277 Eigenvalues --- 0.02285 0.02291 0.02332 0.02506 0.02519 Eigenvalues --- 0.02592 0.02786 0.03290 0.03762 0.04000 Eigenvalues --- 0.05054 0.05354 0.05422 0.05600 0.05661 Eigenvalues --- 0.05711 0.06099 0.06478 0.06596 0.07396 Eigenvalues --- 0.07945 0.08193 0.08770 0.09354 0.12383 Eigenvalues --- 0.14683 0.15435 0.15818 0.15943 0.15977 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16026 Eigenvalues --- 0.16055 0.16138 0.16210 0.16764 0.17197 Eigenvalues --- 0.18105 0.19950 0.21978 0.22115 0.22313 Eigenvalues --- 0.22846 0.23115 0.23411 0.24116 0.24320 Eigenvalues --- 0.24662 0.24857 0.25012 0.25061 0.25565 Eigenvalues --- 0.25676 0.25899 0.26284 0.27172 0.28143 Eigenvalues --- 0.29095 0.29311 0.29980 0.31392 0.32386 Eigenvalues --- 0.32699 0.33155 0.34242 0.34516 0.34540 Eigenvalues --- 0.34652 0.34697 0.34811 0.35195 0.35238 Eigenvalues --- 0.35490 0.35502 0.35541 0.35637 0.35700 Eigenvalues --- 0.35816 0.35986 0.36045 0.36106 0.36320 Eigenvalues --- 0.36763 0.41126 0.41924 0.42488 0.42747 Eigenvalues --- 0.43144 0.43593 0.44958 0.46004 0.46530 Eigenvalues --- 0.46895 0.47370 0.47666 0.47827 0.48154 Eigenvalues --- 0.48815 0.49055 0.50465 0.50775 0.52362 Eigenvalues --- 0.53506 0.54221 0.55967 0.57055 0.62434 Eigenvalues --- 0.65222 0.67237 1.30150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.36519992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.10526311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.570863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700266 2.596326 2 9 0 -3.549665 -1.001995 1.765913 3 9 0 -6.991687 -0.957357 -1.399740 4 8 0 -0.814811 0.237194 -1.265033 5 7 0 -2.120118 2.019275 0.700936 6 7 0 1.556026 -1.052318 0.249752 7 7 0 -1.849542 2.725939 -0.421263 8 7 0 -3.659737 3.572194 0.623216 9 7 0 8.633994 0.988742 -1.670970 10 6 0 -1.514324 -0.222073 -0.134160 11 6 0 -0.878577 -1.580384 0.289263 12 6 0 -1.368064 0.817732 1.004623 13 6 0 -2.998791 -0.433051 -0.467718 14 6 0 -0.819053 -2.561665 -0.885899 15 6 0 0.489752 -1.407738 0.898001 16 6 0 -3.943014 -0.807269 0.486954 17 6 0 -3.470914 -0.246527 -1.766916 18 6 0 2.659374 -0.983853 1.074635 19 6 0 -5.286036 -0.989782 0.207513 20 6 0 -4.810007 -0.418963 -2.100425 21 6 0 -3.204869 2.529813 1.300468 22 6 0 2.418028 -1.299647 2.383133 23 6 0 -5.695231 -0.787693 -1.101151 24 6 0 3.954499 -0.573915 0.498160 25 6 0 -2.799929 3.644695 -0.422026 26 6 0 5.152634 -0.726683 1.207171 27 6 0 3.991160 -0.017141 -0.786170 28 6 0 6.358193 -0.324396 0.655398 29 6 0 5.191294 0.386648 -1.349566 30 6 0 6.380420 0.235357 -0.627558 31 6 0 7.626710 0.651718 -1.204686 32 1 0 -1.529840 -1.997154 1.062291 33 1 0 -0.314041 1.082040 1.108798 34 1 0 -1.736535 0.429510 1.952995 35 1 0 -0.160761 -2.178910 -1.666572 36 1 0 -1.815328 -2.714728 -1.307440 37 1 0 -0.436292 -3.526740 -0.545875 38 1 0 -1.013357 1.183859 -1.365583 39 1 0 -2.758261 0.035213 -2.532148 40 1 0 -5.982871 -1.277173 0.984371 41 1 0 -5.163845 -0.271728 -3.113471 42 1 0 -3.614387 2.120744 2.212638 43 1 0 3.102977 -1.306416 3.217975 44 1 0 -2.867359 4.390610 -1.200722 45 1 0 5.153020 -1.174071 2.194813 46 1 0 3.064983 0.097267 -1.336606 47 1 0 7.281091 -0.447486 1.210443 48 1 0 5.211048 0.819385 -2.343319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599496 4.266339 6.292765 0.000000 5 N 5.073811 3.507970 6.083203 2.957139 0.000000 6 N 2.560102 5.326289 8.705931 3.094880 4.811682 7 N 5.960358 4.644529 6.400448 2.824264 1.353484 8 N 7.159489 4.716045 5.975874 4.772977 2.188155 9 N 9.347889 12.814708 15.748739 9.487336 11.060690 10 C 3.850940 2.891568 5.669553 1.406811 2.467390 11 C 2.834395 3.106403 6.372677 2.392382 3.829940 12 C 3.663059 2.941148 6.368441 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855122 14 C 3.920819 4.113504 6.398379 2.824424 5.019544 15 C 1.744963 4.151480 7.839285 3.014366 4.312154 16 C 5.234453 1.352176 3.588391 3.734436 3.370176 17 C 6.251616 3.613560 3.610532 2.746043 3.612312 18 C 2.534284 6.247427 9.963243 4.362908 5.657028 19 C 6.542921 2.333184 2.343834 4.864741 4.395557 20 C 7.400457 4.108158 2.353839 4.134006 4.585644 21 C 5.943222 3.578993 5.813043 4.189304 1.340436 22 C 1.715500 6.006905 10.147415 5.110993 5.868543 23 C 7.498077 3.587400 1.341171 4.989564 4.889583 24 C 3.981525 7.622527 11.116116 5.149084 6.608080 25 C 7.097753 5.190464 6.301241 4.032668 2.089301 26 C 4.705409 8.724563 12.423113 6.530793 7.790345 27 C 4.969011 8.021664 11.040081 4.836461 6.611066 28 C 6.079410 9.992899 13.521964 7.446840 8.796398 29 C 6.287239 9.382904 12.256993 6.008559 7.767031 30 C 6.759309 10.289136 13.447381 7.223415 8.786717 31 C 8.190313 11.682062 14.707980 8.451908 10.025082 32 H 2.775151 2.359050 6.080670 3.304545 4.075624 33 H 3.333972 3.904391 7.419088 2.568971 2.075253 34 H 3.346746 2.317682 6.385989 3.352949 2.059645 35 H 4.388157 4.965053 6.944418 2.535069 5.202781 36 H 4.787442 3.922611 5.467318 3.117158 5.151432 37 H 3.827437 4.627288 7.092533 3.850671 5.928582 38 H 5.212737 4.584440 6.350307 0.972474 2.488642 39 H 6.458865 4.491710 4.493266 2.328814 3.846630 40 H 6.949305 2.570413 2.608444 5.836263 5.086036 41 H 8.353299 5.191075 2.597685 4.752875 5.390980 42 H 5.823613 3.155195 5.824958 4.845573 2.127998 43 H 2.452357 6.816069 11.106186 6.150541 6.684042 44 H 8.043663 6.192468 6.756511 4.633352 3.130160 45 H 4.439002 8.714945 12.667347 7.041109 8.082553 46 H 4.898496 7.388340 10.112015 3.882977 5.893299 47 H 6.779918 10.859157 14.518444 8.493551 9.732792 48 H 7.108316 9.846486 12.367453 6.149197 8.028276 6 7 8 9 10 6 N 0.000000 7 N 5.130632 0.000000 8 N 6.980671 2.254749 0.000000 9 N 7.612669 10.699727 12.770017 0.000000 10 C 3.203708 2.980868 4.424124 10.335194 0.000000 11 C 2.491527 4.471246 5.864762 10.046489 1.558355 12 C 3.552072 2.430273 3.603373 10.355153 1.549004 13 C 4.652377 3.361867 4.203448 11.780959 1.536038 14 C 3.034605 5.407083 6.926120 10.128268 2.553861 15 C 1.297494 4.929507 6.487949 8.869690 2.547053 16 C 5.509606 4.206072 4.390730 12.886560 2.574251 17 C 5.475982 3.643512 4.508993 12.168151 2.548477 18 C 1.379310 6.027486 7.803365 6.864806 4.411490 19 C 6.842478 5.100140 4.860996 14.184869 3.864185 20 C 6.815485 4.634041 4.966958 13.524320 3.842718 21 C 6.049941 2.199939 1.323682 12.302968 3.533974 22 C 2.314203 6.502472 7.985698 7.765997 4.791798 23 C 7.380765 5.253302 5.111291 14.450159 4.328392 24 C 2.458302 6.739530 8.670781 5.389314 5.516489 25 C 6.441084 1.321873 1.355381 11.804599 4.085039 26 C 3.736078 7.975140 9.822384 4.831795 6.819247 27 C 2.841584 6.463083 8.567725 4.832244 5.547744 28 C 4.873933 8.822168 10.749110 3.509358 7.912673 29 C 4.224170 7.477125 9.611468 3.509702 6.842007 30 C 5.069769 8.601036 10.653810 2.595168 7.923362 31 C 6.470883 9.732189 11.800605 1.160012 9.244893 32 H 3.327988 4.960923 5.978870 10.940284 2.140712 33 H 2.964894 2.720525 4.198850 9.370333 2.164795 34 H 3.992219 3.305066 3.917075 10.999715 2.197762 35 H 2.808711 5.334821 7.110637 9.347821 2.830129 36 H 4.068719 5.512471 6.830422 11.092167 2.771374 37 H 3.274922 6.411614 7.883669 10.194386 3.500355 38 H 3.769818 1.992223 4.082008 9.654156 1.934946 39 H 5.247358 3.538589 4.824854 11.464482 2.713655 40 H 7.577941 5.923270 5.389225 15.027906 4.725702 41 H 7.554949 5.217144 5.567846 13.930182 4.711450 42 H 6.376081 3.227751 2.152911 12.899096 3.925113 43 H 3.356780 7.350604 8.733150 7.730568 5.807932 44 H 7.162100 2.101104 2.150446 12.003123 4.923932 45 H 4.091021 8.431477 10.132207 5.633757 7.126282 46 H 2.472859 5.648038 7.819072 5.649815 4.745305 47 H 5.836533 9.803140 11.670663 3.492225 8.900455 48 H 4.856590 7.561823 9.750339 3.492463 7.155113 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075245 0.000000 15 C 1.507546 2.900959 3.871064 2.495359 0.000000 16 C 3.166633 3.088524 1.393913 3.836895 4.492097 17 C 3.567528 3.638139 1.394850 3.628833 4.912949 18 C 3.672840 4.412580 5.890421 4.293324 2.217687 19 C 4.447605 4.387824 2.448954 4.860073 5.831911 20 C 4.745066 4.797677 2.438531 4.689772 6.168929 21 C 4.829895 2.528359 3.456517 6.032865 5.414472 22 C 3.915445 4.551711 6.182254 4.770529 2.436298 23 C 5.075605 5.073071 2.792453 5.193306 6.529554 24 C 4.941178 5.524749 7.021467 5.352902 3.586029 25 C 5.612395 3.475239 4.082848 6.531305 6.171835 26 C 6.160103 6.704158 8.326896 6.588561 4.722488 27 C 5.226339 5.711849 7.009551 5.442673 4.126748 28 C 7.354074 7.818021 9.424773 7.674231 5.972527 29 C 6.587739 6.982349 8.278107 6.710574 5.511431 30 C 7.538601 7.939910 9.404356 7.728031 6.302940 31 C 8.919309 9.263614 10.706125 9.042032 7.720027 32 H 1.093349 2.820121 2.635368 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184547 2.624788 34 H 2.746593 1.088989 2.863068 4.224716 3.073247 35 H 2.167668 4.191983 3.541142 1.090550 2.755886 36 H 2.171105 4.245462 2.704027 1.092561 3.447548 37 H 2.163648 4.706025 4.017887 1.092470 2.726262 38 H 3.224550 2.424405 2.713394 3.781111 3.754934 39 H 3.755493 3.879914 2.130493 3.635168 4.939395 40 H 5.160322 5.068085 3.424301 5.640288 6.474516 41 H 5.626251 5.705574 3.422498 5.392876 7.024641 42 H 4.988224 2.864107 3.753017 6.272143 5.569777 43 H 4.950271 5.422281 7.181829 5.813755 3.495924 44 H 6.467463 4.458351 4.880807 7.254571 7.021088 45 H 6.338483 6.921586 8.607566 6.861621 4.845863 46 H 4.583627 5.064813 6.148623 4.728508 3.726973 47 H 8.289283 8.743627 10.415969 8.629990 6.866002 48 H 7.054992 7.381966 8.513984 7.065244 6.144661 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796947 0.000000 19 C 1.383874 2.783068 7.992588 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513229 4.145803 6.840043 4.232417 4.778893 22 C 6.655883 7.280907 1.367531 8.011363 8.551163 23 C 2.364894 2.384049 8.635504 1.385959 1.384967 24 C 7.900967 7.770103 1.475710 9.254453 9.142932 25 C 4.685389 4.171397 7.312143 5.296737 4.834330 26 C 9.124474 9.134622 2.509990 10.489727 10.501861 27 C 8.074420 7.529743 2.484106 9.380820 8.907820 28 C 10.313893 10.123488 3.780464 11.671821 11.503573 29 C 9.393286 8.695340 3.763727 10.681455 10.061750 30 C 10.435635 9.928702 4.269674 11.760293 11.305888 31 C 11.783412 11.148103 5.704807 13.093045 12.514816 32 H 2.751409 3.851867 4.310040 3.981765 4.822132 33 H 4.138312 4.472211 3.620811 5.461272 5.724145 34 H 2.923602 4.159668 4.700332 4.202387 5.157165 35 H 4.563388 3.834226 4.110417 5.585219 4.990103 36 H 3.374210 3.007341 5.356600 4.161290 3.855835 37 H 4.556244 4.632459 4.321512 5.524832 5.586080 38 H 3.997421 2.871700 4.913511 5.045308 4.186118 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414563 4.632645 7.091801 4.060826 5.146079 43 H 7.573217 8.317965 2.212405 8.918446 9.575399 44 H 5.569850 4.710403 8.037840 6.064795 5.264536 45 H 9.262243 9.535610 2.740302 10.628133 10.875714 46 H 7.297642 6.559064 2.673466 8.561863 7.928769 47 H 11.253151 11.158435 4.654719 12.618741 12.536240 48 H 9.718708 8.766120 4.630887 10.953017 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793279 8.844620 0.000000 24 C 7.844320 2.537825 9.783700 0.000000 25 C 2.091393 7.716379 5.337607 8.016589 0.000000 26 C 8.970023 3.031377 11.090908 1.400558 9.219896 27 C 7.913523 3.763516 9.722095 1.400302 7.724022 28 C 10.000738 4.411472 12.189550 2.421720 10.039209 29 C 9.061532 4.946477 10.952498 2.422072 8.679564 30 C 10.042886 5.207787 12.128160 2.794146 9.795133 31 C 11.275022 6.618960 13.399878 4.229302 10.875903 32 H 4.832792 4.220995 4.847036 5.694016 5.970493 33 H 3.238776 3.841948 6.110400 4.619036 3.884619 34 H 2.644441 4.520552 5.145937 5.959133 4.136296 35 H 6.343657 4.880918 5.734592 4.919089 6.513714 36 H 6.019735 5.791725 4.337011 6.413593 6.495818 37 H 6.910559 4.656841 5.955430 5.393350 7.551927 38 H 3.704340 5.656419 5.086933 5.589535 3.183999 39 H 4.594718 7.261943 3.369083 7.390193 4.181233 40 H 4.723384 8.516580 2.161418 9.974081 6.027758 41 H 5.582927 9.420938 2.144300 9.812206 5.307574 42 H 1.080323 6.936726 4.875460 8.215147 3.150750 43 H 7.627739 1.079889 9.814906 2.942624 8.520998 44 H 3.135670 8.553266 5.900983 8.606419 1.080418 45 H 9.185472 2.744342 11.344479 2.162237 9.660111 46 H 7.223744 4.025715 8.807948 2.146646 6.915049 47 H 10.900815 5.074521 13.184997 3.404343 11.001721 48 H 9.329008 5.884777 11.093809 3.405026 8.709161 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149691 8.073707 7.528161 8.391180 33 H 5.758966 4.830513 6.833910 6.069253 6.967611 34 H 7.025218 6.364669 8.232663 7.674865 8.519501 35 H 6.212851 4.763066 7.164323 5.943658 7.049487 36 H 7.669947 6.423706 8.739157 7.662444 8.737020 37 H 6.492271 5.654852 7.606779 6.901467 7.786372 38 H 6.949006 5.179122 7.790953 6.255677 7.490812 39 H 8.783237 6.971791 9.664342 8.044715 9.337184 40 H 11.151329 10.208025 12.382159 11.535923 12.559340 41 H 11.193957 9.449617 12.122892 10.524910 11.819769 42 H 9.272511 8.450310 10.385377 9.655899 10.560187 43 H 2.929252 4.299334 4.257651 5.299996 5.282690 44 H 9.813507 8.163296 10.525553 8.999764 10.154608 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282083 3.310856 0.000000 34 H 9.883859 2.593218 1.778188 0.000000 35 H 8.298824 3.058448 4.284853 4.731615 0.000000 36 H 10.024749 2.492396 4.744208 4.530218 1.775857 37 H 9.105247 2.474202 4.898340 4.856635 1.774408 38 H 8.657934 4.034870 2.573319 3.479223 3.482202 39 H 10.487605 4.308077 4.508498 4.616916 3.521161 40 H 13.918810 4.511533 6.141417 4.677860 6.460464 41 H 12.965126 5.798282 6.571213 6.156888 5.546324 42 H 11.840540 4.756650 3.631756 2.540475 6.742612 43 H 6.622565 5.156267 4.672190 5.294760 5.939025 44 H 11.140234 6.907512 4.774930 5.187967 7.120483 45 H 4.583584 6.827934 6.013170 7.077846 6.645017 46 H 4.597191 5.590502 4.285742 5.829789 3.961727 47 H 2.675920 8.947398 7.748278 9.090549 8.164325 48 H 2.675821 8.060436 6.520176 8.177972 6.189029 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816085 0.000000 39 H 3.154554 4.693009 2.392688 0.000000 40 H 4.968639 6.177924 6.022876 4.948371 0.000000 41 H 4.521345 6.287878 4.732906 2.493789 4.298143 42 H 6.245746 7.042993 4.521811 5.253131 4.320208 43 H 6.830259 5.623418 6.644899 8.319736 9.356413 44 H 7.183591 8.308029 3.707796 4.555665 6.826772 45 H 7.949671 6.654835 7.500697 9.294886 11.201958 46 H 5.632549 5.100746 4.220709 5.945028 9.441382 47 H 9.706954 8.492612 8.837141 10.725138 13.291809 48 H 7.933029 7.349289 6.311262 8.010023 11.864775 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464135 7.607832 0.000000 44 H 5.538037 4.166697 9.360870 0.000000 45 H 11.637431 9.366084 2.295005 10.335463 0.000000 46 H 8.426567 7.829788 4.766128 7.324203 4.295011 47 H 13.175870 11.238845 4.714296 11.498344 2.454710 48 H 10.460500 10.016914 6.315930 8.906168 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552873988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131729039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000593 -0.000003555 -0.000002343 2 9 0.000000405 -0.000002286 -0.000000352 3 9 -0.000000368 0.000002028 0.000000491 4 8 -0.000000315 0.000001733 0.000000640 5 7 0.000000200 -0.000001011 0.000003453 6 7 -0.000000056 -0.000000474 -0.000001626 7 7 -0.000000013 0.000000527 0.000004032 8 7 0.000000417 -0.000000782 0.000005798 9 7 -0.000000341 0.000001926 -0.000000610 10 6 -0.000000025 0.000000170 0.000000182 11 6 0.000000017 -0.000000379 -0.000001794 12 6 0.000000325 -0.000001414 0.000001532 13 6 -0.000000131 0.000000701 0.000000304 14 6 -0.000000276 0.000001184 -0.000003106 15 6 0.000000276 -0.000001199 -0.000001957 16 6 0.000000140 -0.000000563 -0.000000090 17 6 -0.000000418 0.000002447 0.000000624 18 6 0.000000190 -0.000001546 -0.000001829 19 6 -0.000000001 -0.000000152 0.000000035 20 6 -0.000000476 0.000002912 0.000000688 21 6 0.000000372 -0.000001499 0.000004258 22 6 0.000000529 -0.000003310 -0.000002166 23 6 -0.000000266 0.000001602 0.000000459 24 6 0.000000136 -0.000000818 -0.000001600 25 6 -0.000000161 0.000000657 0.000005771 26 6 0.000000336 -0.000001822 -0.000002086 27 6 -0.000000178 0.000000963 -0.000000883 28 6 0.000000162 -0.000001091 -0.000001958 29 6 -0.000000215 0.000001648 -0.000000544 30 6 -0.000000106 0.000000614 -0.000001078 31 6 -0.000000371 0.000001356 -0.000000793 32 1 0.000000194 -0.000001418 -0.000002196 33 1 0.000000299 -0.000001486 0.000001643 34 1 0.000000484 -0.000002595 0.000001113 35 1 -0.000000459 0.000002207 -0.000002765 36 1 -0.000000389 0.000001765 -0.000003101 37 1 -0.000000219 0.000000707 -0.000004519 38 1 -0.000000272 0.000001822 0.000001941 39 1 -0.000000604 0.000003440 0.000000821 40 1 0.000000212 -0.000001179 -0.000000165 41 1 -0.000000741 0.000004285 0.000000984 42 1 0.000000628 -0.000002909 0.000003843 43 1 0.000000743 -0.000004447 -0.000002370 44 1 -0.000000147 0.000001630 0.000006699 45 1 0.000000493 -0.000003167 -0.000002686 46 1 -0.000000328 0.000001707 -0.000000461 47 1 0.000000268 -0.000001915 -0.000002236 48 1 -0.000000542 0.000002986 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001848 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 0.000000071 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 92 191 DE= -4.05D-11 DEPred=-1.57D-12 R= 2.58D+01 Trust test= 2.58D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.17759801D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19210 R16 2.94486 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-6.899191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763636 -1.700267 2.596323 2 9 0 -3.549648 -1.001972 1.765927 3 9 0 -6.991699 -0.957401 -1.399697 4 8 0 -0.814828 0.237175 -1.265066 5 7 0 -2.120117 2.019282 0.700890 6 7 0 1.556024 -1.052311 0.249751 7 7 0 -1.849563 2.725919 -0.421332 8 7 0 -3.659695 3.572240 0.623200 9 7 0 8.634005 0.988752 -1.670931 10 6 0 -1.514328 -0.222077 -0.134178 11 6 0 -0.878579 -1.580383 0.289259 12 6 0 -1.368058 0.817743 1.004587 13 6 0 -2.998798 -0.433061 -0.467718 14 6 0 -0.819055 -2.561676 -0.885893 15 6 0 0.489750 -1.407732 0.897998 16 6 0 -3.943009 -0.807267 0.486967 17 6 0 -3.470933 -0.246558 -1.766915 18 6 0 2.659371 -0.983849 1.074638 19 6 0 -5.286034 -0.989791 0.207542 20 6 0 -4.810027 -0.419007 -2.100409 21 6 0 -3.204828 2.529861 1.300454 22 6 0 2.418023 -1.299648 2.383134 23 6 0 -5.695241 -0.787726 -1.101121 24 6 0 3.954497 -0.573908 0.498169 25 6 0 -2.799926 3.644700 -0.422077 26 6 0 5.152642 -0.726789 1.207137 27 6 0 3.991149 -0.017018 -0.786111 28 6 0 6.358204 -0.324499 0.655372 29 6 0 5.191286 0.386775 -1.349498 30 6 0 6.380423 0.235370 -0.627533 31 6 0 7.626717 0.651731 -1.204653 32 1 0 -1.529841 -1.997146 1.062291 33 1 0 -0.314034 1.082055 1.108750 34 1 0 -1.736522 0.429536 1.952968 35 1 0 -0.160774 -2.178922 -1.666575 36 1 0 -1.815333 -2.714754 -1.307424 37 1 0 -0.436281 -3.526744 -0.545863 38 1 0 -1.013371 1.183840 -1.365624 39 1 0 -2.758288 0.035174 -2.532158 40 1 0 -5.982858 -1.277174 0.984413 41 1 0 -5.163876 -0.271790 -3.113453 42 1 0 -3.614326 2.120818 2.212646 43 1 0 3.102972 -1.306414 3.217976 44 1 0 -2.867368 4.390602 -1.200784 45 1 0 5.153032 -1.174271 2.194737 46 1 0 3.064964 0.097476 -1.336516 47 1 0 7.281111 -0.447678 1.210383 48 1 0 5.211034 0.819603 -2.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447650 0.000000 3 F 8.755869 4.676631 0.000000 4 O 4.599516 4.266338 6.292764 0.000000 5 N 5.073829 3.507968 6.083209 2.957138 0.000000 6 N 2.560102 5.326276 8.705933 3.094897 4.811675 7 N 5.960384 4.644520 6.400438 2.824254 1.353484 8 N 7.159497 4.716074 5.975953 4.772995 2.188154 9 N 9.347887 12.814694 15.748769 9.487363 11.060681 10 C 3.850948 2.891568 5.669553 1.406812 2.467389 11 C 2.834393 3.106399 6.372670 2.392385 3.829940 12 C 3.663075 2.941146 6.368443 2.407165 1.449662 13 C 5.014984 2.369867 4.133616 2.419649 2.855120 14 C 3.920811 4.113510 6.398377 2.824421 5.019543 15 C 1.744964 4.151467 7.839278 3.014380 4.312155 16 C 5.234438 1.352177 3.588391 3.734434 3.370175 17 C 6.251615 3.613561 3.610532 2.746042 3.612312 18 C 2.534283 6.247409 9.963241 4.362931 5.657029 19 C 6.542901 2.333185 2.343835 4.864741 4.395560 20 C 7.400448 4.108158 2.353839 4.134004 4.585646 21 C 5.943228 3.579024 5.813106 4.189320 1.340436 22 C 1.715501 6.006884 10.147405 5.111019 5.868557 23 C 7.498060 3.587399 1.341172 4.989562 4.889586 24 C 3.981523 7.622509 11.116122 5.149108 6.608075 25 C 7.097773 5.190473 6.301273 4.032675 2.089301 26 C 4.705409 8.724553 12.423116 6.530828 7.790392 27 C 4.969007 8.021636 11.040098 4.836468 6.610995 28 C 6.079409 9.992889 13.521974 7.446875 8.796437 29 C 6.287235 9.382879 12.257017 6.008570 7.766967 30 C 6.759307 10.289119 13.447401 7.223440 8.786707 31 C 8.190311 11.682047 14.708006 8.451934 10.025071 32 H 2.775145 2.359045 6.080654 3.304546 4.075627 33 H 3.334000 3.904388 7.419090 2.568972 2.075254 34 H 3.346753 2.317677 6.385988 3.352948 2.059645 35 H 4.388159 4.965053 6.944413 2.535058 5.202772 36 H 4.787431 3.922621 5.467319 3.117160 5.151438 37 H 3.827421 4.627299 7.092536 3.850666 5.928583 38 H 5.212758 4.584440 6.350314 0.972474 2.488640 39 H 6.458871 4.491710 4.493266 2.328812 3.846628 40 H 6.949277 2.570411 2.608447 5.836261 5.086038 41 H 8.353292 5.191075 2.597684 4.752873 5.390983 42 H 5.823611 3.155243 5.825041 4.845593 2.127998 43 H 2.452360 6.816046 11.106174 6.150568 6.684058 44 H 8.043686 6.192474 6.756538 4.633358 3.130161 45 H 4.439002 8.714942 12.667340 7.041148 8.082639 46 H 4.898490 7.388303 10.112034 3.882964 5.893167 47 H 6.779918 10.859153 14.518452 8.493591 9.732859 48 H 7.108311 9.846456 12.367484 6.149198 8.028172 6 7 8 9 10 6 N 0.000000 7 N 5.130633 0.000000 8 N 6.980664 2.254747 0.000000 9 N 7.612672 10.699741 12.769985 0.000000 10 C 3.203710 2.980859 4.424146 10.335201 0.000000 11 C 2.491529 4.471240 5.864781 10.046495 1.558355 12 C 3.552061 2.430273 3.603375 10.355139 1.549002 13 C 4.652380 3.361852 4.203490 11.780975 1.536038 14 C 3.034612 5.407071 6.926148 10.128286 2.553860 15 C 1.297493 4.929512 6.487953 8.869691 2.547056 16 C 5.509600 4.206059 4.390776 12.886563 2.574250 17 C 5.475992 3.643494 4.509046 12.168186 2.548476 18 C 1.379310 6.027502 7.803354 6.864806 4.411496 19 C 6.842474 5.100129 4.861058 14.184879 3.864185 20 C 6.815493 4.634027 4.967027 13.524358 3.842717 21 C 6.049930 2.199939 1.323682 12.302932 3.533995 22 C 2.314204 6.502501 7.985695 7.765993 4.791806 23 C 7.380766 5.253290 5.111364 14.450185 4.328391 24 C 2.458302 6.739544 8.670761 5.389313 5.516493 25 C 6.441084 1.321873 1.355381 11.804595 4.085047 26 C 3.736069 7.975211 9.822420 4.831795 6.819264 27 C 2.841597 6.463024 8.567634 4.832245 5.547733 28 C 4.873927 8.822232 10.749135 3.509357 7.912689 29 C 4.224180 7.477074 9.611378 3.509703 6.842000 30 C 5.069770 8.601048 10.653779 2.595168 7.923367 31 C 6.470886 9.732201 11.800573 1.160012 9.244899 32 H 3.327988 4.960918 5.978892 10.940286 2.140713 33 H 2.964880 2.720531 4.198837 9.370312 2.164795 34 H 3.992202 3.305065 3.917074 10.999691 2.197760 35 H 2.808729 5.334801 7.110653 9.347851 2.830122 36 H 4.068729 5.512463 6.830467 11.092193 2.771380 37 H 3.274920 6.411604 7.883697 10.194389 3.500356 38 H 3.769827 1.992213 4.082023 9.654177 1.934947 39 H 5.247374 3.538569 4.824900 11.464527 2.713654 40 H 7.577931 5.923259 5.389284 15.027906 4.725700 41 H 7.554960 5.217130 5.567917 13.930232 4.711449 42 H 6.376066 3.227751 2.152911 12.899045 3.925141 43 H 3.356780 7.350638 8.733144 7.730557 5.807942 44 H 7.162105 2.101104 2.150445 12.003133 4.923938 45 H 4.091003 8.431586 10.132288 5.633758 7.126304 46 H 2.472883 5.647907 7.818920 5.649817 4.745276 47 H 5.836524 9.803235 11.670722 3.492223 8.900477 48 H 4.856605 7.561725 9.750202 3.492464 7.155097 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526794 2.528143 0.000000 14 C 1.532142 3.910983 3.075248 0.000000 15 C 1.507546 2.900957 3.871063 2.495360 0.000000 16 C 3.166628 3.088522 1.393912 3.836898 4.492089 17 C 3.567526 3.638138 1.394851 3.628833 4.912952 18 C 3.672841 4.412575 5.890424 4.293328 2.217686 19 C 4.447599 4.387824 2.448954 4.860074 5.831902 20 C 4.745060 4.797677 2.438530 4.689770 6.168927 21 C 4.829912 2.528361 3.456557 6.032891 5.414473 22 C 3.915445 4.551719 6.182255 4.770527 2.436299 23 C 5.075598 5.073071 2.792453 5.193304 6.529548 24 C 4.941180 5.524739 7.021473 5.352910 3.586028 25 C 5.612403 3.475241 4.082863 6.531315 6.171842 26 C 6.160094 6.704188 8.326907 6.588532 4.722480 27 C 5.226354 5.711788 7.009552 5.442729 4.126755 28 C 7.354068 7.818042 9.424786 7.674210 5.972522 29 C 6.587753 6.982295 8.278112 6.710625 5.511437 30 C 7.538606 7.939894 9.404367 7.728046 6.302940 31 C 8.919314 9.263599 10.706139 9.042049 7.720028 32 H 1.093349 2.820126 2.635360 2.149263 2.110249 33 H 2.842332 1.091639 3.462482 4.184545 2.624791 34 H 2.746592 1.088989 2.863064 4.224716 3.073240 35 H 2.167667 4.191974 3.541139 1.090550 2.755893 36 H 2.171106 4.245466 2.704037 1.092561 3.447549 37 H 2.163649 4.706025 4.017894 1.092471 2.726257 38 H 3.224552 2.424403 2.713397 3.781109 3.754943 39 H 3.755492 3.879912 2.130493 3.635167 4.939402 40 H 5.160314 5.068084 3.424300 5.640288 6.474502 41 H 5.626246 5.705574 3.422497 5.392873 7.024642 42 H 4.988248 2.864111 3.753068 6.272179 5.569776 43 H 4.950272 5.422291 7.181830 5.813752 3.495925 44 H 6.467470 4.458352 4.880818 7.254578 7.021097 45 H 6.338463 6.921647 8.607577 6.861559 4.845848 46 H 4.583654 5.064704 6.148616 4.728610 3.726986 47 H 8.289272 8.743669 10.415985 8.629951 6.865994 48 H 7.055013 7.381883 8.513987 7.065323 6.144671 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796958 0.000000 19 C 1.383875 2.783068 7.992581 0.000000 20 C 2.756262 1.390730 8.135839 2.424668 0.000000 21 C 3.513274 4.145849 6.840027 4.232472 4.778949 22 C 6.655871 7.280914 1.367531 8.011349 8.551164 23 C 2.364893 2.384049 8.635504 1.385957 1.384967 24 C 7.900961 7.770121 1.475710 9.254450 9.142947 25 C 4.685404 4.171418 7.312150 5.296760 4.834358 26 C 9.124473 9.134641 2.509988 10.489725 10.501875 27 C 8.074410 7.529763 2.484106 9.380819 8.907843 28 C 10.313895 10.123512 3.780462 11.671823 11.503593 29 C 9.393279 8.695366 3.763726 10.681458 10.061780 30 C 10.435634 9.928729 4.269673 11.760297 11.305917 31 C 11.783413 11.148134 5.704806 13.093053 12.514850 32 H 2.751398 3.851857 4.310037 3.981752 4.822118 33 H 4.138310 4.472211 3.620809 5.461273 5.724145 34 H 2.923598 4.159665 4.700318 4.202385 5.157162 35 H 4.563386 3.834221 4.110434 5.585216 4.990097 36 H 3.374219 3.007347 5.356605 4.161296 3.855837 37 H 4.556253 4.632462 4.321504 5.524840 5.586081 38 H 3.997422 2.871704 4.913530 5.045312 4.186123 39 H 3.350878 1.082974 6.587746 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410001 41 H 3.839308 2.163298 8.902265 3.399920 1.083116 42 H 3.414627 4.632703 7.091776 4.060904 5.146149 43 H 7.573203 8.317972 2.212403 8.918430 9.575399 44 H 5.569861 4.710419 8.037854 6.064813 5.264559 45 H 9.262243 9.535624 2.740298 10.628127 10.875719 46 H 7.297626 6.559082 2.673467 8.561859 7.928794 47 H 11.253155 11.158459 4.654717 12.618744 12.536259 48 H 9.718700 8.766149 4.630887 10.953022 10.100236 21 22 23 24 25 21 C 0.000000 22 C 6.888671 0.000000 23 C 4.793339 8.844611 0.000000 24 C 7.844296 2.537823 9.783705 0.000000 25 C 2.091394 7.716397 5.337636 8.016591 0.000000 26 C 8.970050 3.031382 11.090912 1.400557 9.219956 27 C 7.913434 3.763507 9.722107 1.400302 7.723949 28 C 10.000754 4.411474 12.189560 2.421719 10.039262 29 C 9.061446 4.946469 10.952516 2.422072 8.679496 30 C 10.042851 5.207783 12.128177 2.794146 9.795129 31 C 11.274986 6.618957 13.399900 4.229302 10.875899 32 H 4.832814 4.220991 4.847020 5.694015 5.970502 33 H 3.238763 3.841966 6.110401 4.619024 3.884616 34 H 2.644440 4.520550 5.145934 5.959114 4.136296 35 H 6.343671 4.880928 5.734587 4.919110 6.513714 36 H 6.019776 5.791722 4.337013 6.413604 6.495838 37 H 6.910586 4.656826 5.955433 5.393345 7.551936 38 H 3.704353 5.656445 5.086939 5.589554 3.184006 39 H 4.594755 7.261958 3.369083 7.390219 4.181250 40 H 4.723436 8.516557 2.161419 9.974069 6.027779 41 H 5.582983 9.420943 2.144300 9.812228 5.307604 42 H 1.080323 6.936706 4.875540 8.215111 3.150751 43 H 7.627728 1.079889 9.814896 2.942619 8.521016 44 H 3.135671 8.553290 5.901007 8.606430 1.080418 45 H 9.185541 2.744355 11.344475 2.162237 9.660214 46 H 7.223600 4.025703 8.807961 2.146647 6.914906 47 H 10.900861 5.074526 13.185006 3.404342 11.001808 48 H 9.328881 5.884766 11.093833 3.405025 8.709042 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788888 1.385923 2.426337 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719959 3.720183 2.453945 2.454079 1.435156 32 H 6.803703 6.149702 8.073697 7.528171 8.391181 33 H 5.759006 4.830431 6.833938 6.069180 6.967590 34 H 7.025236 6.364604 8.232673 7.674805 8.519477 35 H 6.212834 4.763141 7.164314 5.943727 7.049516 36 H 7.669922 6.423766 8.739141 7.662503 8.737041 37 H 6.492212 5.654912 7.606731 6.901519 7.786374 38 H 6.949052 5.179103 7.790996 6.255664 7.490832 39 H 8.783264 6.971822 9.664375 8.044752 9.337222 40 H 11.151319 10.208015 12.382151 11.535916 12.559334 41 H 11.193975 9.449651 12.122919 10.524953 11.819808 42 H 9.272521 8.450215 10.385375 9.655805 10.560139 43 H 2.929263 4.299315 4.257655 5.299977 5.282680 44 H 9.813579 8.163229 10.525619 8.999703 10.154615 45 H 1.084249 3.402156 2.131712 3.872974 3.385082 46 H 3.392342 1.083454 3.871835 2.145952 3.393220 47 H 2.146693 3.872378 1.083959 3.408324 2.157713 48 H 3.872946 2.147700 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282062 3.310865 0.000000 34 H 9.883835 2.593224 1.778189 0.000000 35 H 8.298854 3.058447 4.284844 4.731610 0.000000 36 H 10.024773 2.492392 4.744212 4.530224 1.775857 37 H 9.105250 2.474208 4.898338 4.856638 1.774407 38 H 8.657954 4.034871 2.573317 3.479220 3.482192 39 H 10.487647 4.308070 4.508497 4.616912 3.521155 40 H 13.918808 4.511517 6.141416 4.677855 6.460461 41 H 12.965172 5.798268 6.571215 6.156886 5.546318 42 H 11.840490 4.756681 3.631740 2.540475 6.742636 43 H 6.622556 5.156263 4.672210 5.294759 5.939036 44 H 11.140242 6.907518 4.774928 5.187967 7.120481 45 H 4.583586 6.827910 6.013251 7.077896 6.644967 46 H 4.597192 5.590523 4.285598 5.829686 3.961857 47 H 2.675920 8.947383 7.748331 9.090579 8.164297 48 H 2.675822 8.060454 6.520069 8.177887 6.189128 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980649 4.816081 0.000000 39 H 3.154558 4.693009 2.392691 0.000000 40 H 4.968644 6.177931 6.022879 4.948371 0.000000 41 H 4.521345 6.287877 4.732912 2.493789 4.298143 42 H 6.245800 7.043031 4.521826 5.253177 4.320284 43 H 6.830255 5.623403 6.644925 8.319751 9.356387 44 H 7.183608 8.308036 3.707802 4.555679 6.826789 45 H 7.949612 6.654730 7.500759 9.294906 11.201943 46 H 5.632653 5.100864 4.220645 5.945057 9.441370 47 H 9.706918 8.492537 8.837199 10.725171 13.291802 48 H 7.933117 7.349377 6.311225 8.010064 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040945 0.000000 43 H 10.464140 7.607805 0.000000 44 H 5.538064 4.166698 9.360896 0.000000 45 H 11.637438 9.366136 2.295043 10.335579 0.000000 46 H 8.426605 7.829647 4.766103 7.324064 4.295011 47 H 13.175895 11.238871 4.714307 11.498447 2.454712 48 H 10.460553 10.016784 6.315906 8.906051 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627083 0.0596540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8539813836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8118670010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1519 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2699 1516. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 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 0.000000618 -0.000003599 -0.000002303 2 9 0.000000319 -0.000002253 -0.000000728 3 9 0.000000020 0.000002071 0.000000689 4 8 0.000000299 0.000001261 0.000000702 5 7 0.000001501 -0.000000859 0.000003167 6 7 0.000000813 0.000000203 -0.000002109 7 7 -0.000000047 0.000000861 0.000004628 8 7 -0.000000398 -0.000000383 0.000005918 9 7 0.000000158 0.000002250 -0.000000876 10 6 -0.000000135 0.000000451 -0.000000090 11 6 0.000000077 -0.000000680 -0.000001644 12 6 -0.000000130 -0.000000998 0.000001932 13 6 0.000000019 0.000000662 -0.000000293 14 6 -0.000000227 0.000001106 -0.000003270 15 6 -0.000000485 -0.000001527 -0.000001380 16 6 -0.000000915 -0.000000911 0.000000497 17 6 -0.000000271 0.000002281 0.000000848 18 6 -0.000000049 -0.000001963 -0.000002271 19 6 0.000001097 -0.000000134 0.000000881 20 6 -0.000000825 0.000002937 0.000000829 21 6 -0.000000018 -0.000001887 0.000003980 22 6 0.000000575 -0.000003112 -0.000002198 23 6 -0.000000818 0.000001783 -0.000000518 24 6 0.000000016 -0.000000651 -0.000001452 25 6 0.000000067 0.000000275 0.000005686 26 6 0.000000287 -0.000001923 -0.000001765 27 6 -0.000000158 0.000000803 -0.000001053 28 6 0.000000506 -0.000001235 -0.000001237 29 6 -0.000000659 0.000001762 -0.000000865 30 6 -0.000000050 0.000000780 -0.000001398 31 6 -0.000000949 0.000000960 -0.000000386 32 1 0.000000293 -0.000001198 -0.000002398 33 1 0.000000282 -0.000001687 0.000001656 34 1 0.000000638 -0.000002659 0.000001117 35 1 -0.000000366 0.000002233 -0.000002861 36 1 -0.000000292 0.000001893 -0.000002999 37 1 -0.000000334 0.000000777 -0.000004392 38 1 -0.000000596 0.000001789 0.000001989 39 1 -0.000000553 0.000003432 0.000000799 40 1 -0.000000003 -0.000001193 -0.000000270 41 1 -0.000000769 0.000004303 0.000000935 42 1 0.000000769 -0.000002855 0.000003887 43 1 0.000000673 -0.000004495 -0.000002368 44 1 -0.000000043 0.000001661 0.000006663 45 1 0.000000523 -0.000003052 -0.000002933 46 1 -0.000000205 0.000001651 -0.000000425 47 1 0.000000283 -0.000001870 -0.000002258 48 1 -0.000000537 0.000002942 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006663 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000745 RMS 0.000000177 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= 3.37D-11 DEPred=-6.90D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.59194935D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45985 0.54015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19210 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87562 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18406 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06031 -0.00000 0.00000 -0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12506 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 -0.00000 0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 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D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.035876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700269 2.596325 2 9 0 -3.549658 -1.001978 1.765921 3 9 0 -6.991693 -0.957375 -1.399720 4 8 0 -0.814818 0.237183 -1.265048 5 7 0 -2.120115 2.019278 0.700915 6 7 0 1.556025 -1.052315 0.249752 7 7 0 -1.849550 2.725929 -0.421296 8 7 0 -3.659717 3.572214 0.623208 9 7 0 8.633997 0.988752 -1.670951 10 6 0 -1.514326 -0.222075 -0.134169 11 6 0 -0.878579 -1.580385 0.289262 12 6 0 -1.368059 0.817737 1.004606 13 6 0 -2.998794 -0.433055 -0.467718 14 6 0 -0.819055 -2.561671 -0.885895 15 6 0 0.489751 -1.407737 0.898000 16 6 0 -3.943012 -0.807264 0.486961 17 6 0 -3.470922 -0.246544 -1.766916 18 6 0 2.659372 -0.983852 1.074636 19 6 0 -5.286036 -0.989781 0.207527 20 6 0 -4.810015 -0.418985 -2.100418 21 6 0 -3.204848 2.529834 1.300461 22 6 0 2.418026 -1.299650 2.383133 23 6 0 -5.695235 -0.787707 -1.101137 24 6 0 3.954497 -0.573912 0.498164 25 6 0 -2.799927 3.644696 -0.422050 26 6 0 5.152638 -0.726734 1.207154 27 6 0 3.991153 -0.017081 -0.786142 28 6 0 6.358197 -0.324445 0.655385 29 6 0 5.191288 0.386711 -1.349533 30 6 0 6.380420 0.235365 -0.627546 31 6 0 7.626711 0.651727 -1.204670 32 1 0 -1.529841 -1.997151 1.062292 33 1 0 -0.314035 1.082046 1.108774 34 1 0 -1.736526 0.429522 1.952983 35 1 0 -0.160766 -2.178919 -1.666572 36 1 0 -1.815331 -2.714740 -1.307432 37 1 0 -0.436290 -3.526744 -0.545868 38 1 0 -1.013364 1.183848 -1.365604 39 1 0 -2.758272 0.035189 -2.532154 40 1 0 -5.982867 -1.277166 0.984391 41 1 0 -5.163858 -0.271761 -3.113464 42 1 0 -3.614355 2.120778 2.212642 43 1 0 3.102975 -1.306418 3.217974 44 1 0 -2.867363 4.390605 -1.200751 45 1 0 5.153026 -1.174169 2.194776 46 1 0 3.064972 0.097368 -1.336562 47 1 0 7.281100 -0.447577 1.210413 48 1 0 5.211038 0.819493 -2.343266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755880 4.676631 0.000000 4 O 4.599505 4.266339 6.292764 0.000000 5 N 5.073820 3.507966 6.083207 2.957139 0.000000 6 N 2.560102 5.326284 8.705931 3.094886 4.811677 7 N 5.960371 4.644521 6.400443 2.824260 1.353484 8 N 7.159493 4.716051 5.975909 4.772986 2.188155 9 N 9.347888 12.814701 15.748751 9.487345 11.060681 10 C 3.850944 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372673 2.392383 3.829940 12 C 3.663067 2.941146 6.368443 2.407166 1.449661 13 C 5.014986 2.369867 4.133616 2.419650 2.855122 14 C 3.920814 4.113510 6.398378 2.824423 5.019544 15 C 1.744963 4.151476 7.839282 3.014372 4.312154 16 C 5.234448 1.352176 3.588391 3.734435 3.370174 17 C 6.251615 3.613560 3.610532 2.746043 3.612315 18 C 2.534283 6.247420 9.963242 4.362917 5.657027 19 C 6.542913 2.333184 2.343834 4.864741 4.395557 20 C 7.400453 4.108158 2.353839 4.134005 4.585647 21 C 5.943225 3.579001 5.813072 4.189311 1.340436 22 C 1.715500 6.006897 10.147410 5.111004 5.868549 23 C 7.498070 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622519 11.116118 5.149093 6.608075 25 C 7.097763 5.190462 6.301254 4.032672 2.089301 26 C 4.705409 8.724559 12.423113 6.530808 7.790365 27 C 4.969009 8.021651 11.040087 4.836461 6.611028 28 C 6.079410 9.992894 13.521968 7.446854 8.796413 29 C 6.287237 9.382891 12.257002 6.008561 7.766996 30 C 6.759308 10.289128 13.447389 7.223424 8.786708 31 C 8.190312 11.682054 14.707990 8.451917 10.025072 32 H 2.775148 2.359051 6.080662 3.304545 4.075625 33 H 3.333986 3.904389 7.419090 2.568971 2.075254 34 H 3.346749 2.317679 6.385991 3.352949 2.059645 35 H 4.388156 4.965056 6.944417 2.535065 5.202778 36 H 4.787437 3.922620 5.467318 3.117157 5.151434 37 H 3.827429 4.627296 7.092533 3.850669 5.928582 38 H 5.212749 4.584438 6.350308 0.972474 2.488642 39 H 6.458867 4.491710 4.493266 2.328813 3.846633 40 H 6.949294 2.570412 2.608445 5.836262 5.086035 41 H 8.353295 5.191075 2.597684 4.752874 5.390985 42 H 5.823611 3.155210 5.824998 4.845582 2.127998 43 H 2.452358 6.816060 11.106181 6.150553 6.684049 44 H 8.043675 6.192465 6.756520 4.633356 3.130160 45 H 4.439002 8.714945 12.667343 7.041126 8.082592 46 H 4.898493 7.388322 10.112022 3.882967 5.893232 47 H 6.779918 10.859156 14.518447 8.493568 9.732821 48 H 7.108314 9.846471 12.367465 6.149194 8.028221 6 7 8 9 10 6 N 0.000000 7 N 5.130631 0.000000 8 N 6.980666 2.254748 0.000000 9 N 7.612670 10.699729 12.769998 0.000000 10 C 3.203708 2.980864 4.424133 10.335195 0.000000 11 C 2.491528 4.471243 5.864770 10.046491 1.558355 12 C 3.552065 2.430273 3.603374 10.355142 1.549003 13 C 4.652377 3.361860 4.203466 11.780965 1.536038 14 C 3.034609 5.407078 6.926132 10.128278 2.553860 15 C 1.297494 4.929510 6.487950 8.869691 2.547054 16 C 5.509603 4.206063 4.390746 12.886560 2.574251 17 C 5.475984 3.643506 4.509019 12.168165 2.548476 18 C 1.379310 6.027493 7.803359 6.864806 4.411492 19 C 6.842476 5.100133 4.861019 14.184872 3.864185 20 C 6.815487 4.634036 4.966991 13.524335 3.842718 21 C 6.049933 2.199939 1.323682 12.302946 3.533983 22 C 2.314204 6.502486 7.985696 7.765995 4.791802 23 C 7.380765 5.253296 5.111323 14.450169 4.328392 24 C 2.458302 6.739534 8.670770 5.389313 5.516489 25 C 6.441083 1.321873 1.355381 11.804593 4.085042 26 C 3.736074 7.975172 9.822400 4.831795 6.819254 27 C 2.841590 6.463051 8.567678 4.832245 5.547737 28 C 4.873930 8.822196 10.749120 3.509357 7.912679 29 C 4.224174 7.477096 9.611421 3.509702 6.842002 30 C 5.069769 8.601038 10.653792 2.595168 7.923363 31 C 6.470884 9.732190 11.800586 1.160012 9.244894 32 H 3.327988 4.960920 5.978878 10.940285 2.140712 33 H 2.964885 2.720529 4.198845 9.370318 2.164795 34 H 3.992209 3.305066 3.917075 10.999699 2.197761 35 H 2.808719 5.334814 7.110645 9.347835 2.830127 36 H 4.068724 5.512467 6.830441 11.092180 2.771376 37 H 3.274923 6.411610 7.883681 10.194392 3.500355 38 H 3.769822 1.992220 4.082016 9.654163 1.934946 39 H 5.247363 3.538584 4.824879 11.464500 2.713655 40 H 7.577937 5.923262 5.389246 15.027905 4.725701 41 H 7.554952 5.217140 5.567882 13.930202 4.711450 42 H 6.376071 3.227751 2.152911 12.899066 3.925125 43 H 3.356780 7.350620 8.733147 7.730562 5.807937 44 H 7.162101 2.101104 2.150446 12.003124 4.923934 45 H 4.091012 8.431528 10.132245 5.633758 7.126292 46 H 2.472870 5.647971 7.818996 5.649816 4.745289 47 H 5.836529 9.803183 11.670690 3.492224 8.900464 48 H 4.856597 7.561771 9.750269 3.492464 7.155103 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836898 4.492094 17 C 3.567526 3.638140 1.394850 3.628831 4.912949 18 C 3.672840 4.412576 5.890422 4.293326 2.217687 19 C 4.447603 4.387824 2.448954 4.860075 5.831908 20 C 4.745062 4.797679 2.438531 4.689769 6.168927 21 C 4.829902 2.528360 3.456535 6.032876 5.414471 22 C 3.915445 4.551714 6.182255 4.770528 2.436298 23 C 5.075601 5.073072 2.792453 5.193305 6.529551 24 C 4.941179 5.524741 7.021469 5.352906 3.586028 25 C 5.612398 3.475240 4.082853 6.531309 6.171838 26 C 6.160098 6.704170 8.326901 6.588547 4.722484 27 C 5.226346 5.711816 7.009549 5.442700 4.126751 28 C 7.354071 7.818028 9.424778 7.674221 5.972524 29 C 6.587746 6.982319 8.278107 6.710599 5.511434 30 C 7.538603 7.939899 9.404359 7.728039 6.302940 31 C 8.919311 9.263603 10.706129 9.042041 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110249 33 H 2.842331 1.091639 3.462483 4.184546 2.624788 34 H 2.746592 1.088989 2.863067 4.224715 3.073242 35 H 2.167667 4.191979 3.541142 1.090550 2.755888 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726260 38 H 3.224551 2.424405 2.713394 3.781110 3.754939 39 H 3.755491 3.879915 2.130493 3.635164 4.939397 40 H 5.160320 5.068084 3.424301 5.640290 6.474510 41 H 5.626247 5.705576 3.422498 5.392872 7.024640 42 H 4.988233 2.864108 3.753040 6.272158 5.569774 43 H 4.950271 5.422285 7.181829 5.813753 3.495925 44 H 6.467466 4.458351 4.880810 7.254574 7.021092 45 H 6.338473 6.921613 8.607571 6.861591 4.845855 46 H 4.583639 5.064757 6.148617 4.728558 3.726979 47 H 8.289278 8.743645 10.415976 8.629971 6.865998 48 H 7.055002 7.381922 8.513983 7.065283 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796951 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390730 8.135833 2.424668 0.000000 21 C 3.513246 4.145827 6.840034 4.232439 4.778921 22 C 6.655879 7.280910 1.367531 8.011357 8.551163 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900964 7.770110 1.475710 9.254451 9.142938 25 C 4.685392 4.171408 7.312145 5.296743 4.834344 26 C 9.124473 9.134629 2.509989 10.489726 10.501866 27 C 8.074414 7.529750 2.484106 9.380818 8.907829 28 C 10.313894 10.123497 3.780463 11.671821 11.503580 29 C 9.393281 8.695349 3.763727 10.681455 10.061761 30 C 10.435634 9.928712 4.269673 11.760294 11.305899 31 C 11.783411 11.148115 5.704807 13.093047 12.514829 32 H 2.751405 3.851861 4.310039 3.981760 4.822124 33 H 4.138311 4.472212 3.620808 5.461273 5.724146 34 H 2.923601 4.159669 4.700323 4.202387 5.157166 35 H 4.563390 3.834224 4.110423 5.585220 4.990101 36 H 3.374217 3.007340 5.356602 4.161295 3.855833 37 H 4.556249 4.632457 4.321510 5.524836 5.586078 38 H 3.997420 2.871701 4.913520 5.045308 4.186119 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410001 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414590 4.632674 7.091787 4.060860 5.146114 43 H 7.573211 8.317968 2.212404 8.918439 9.575398 44 H 5.569850 4.710411 8.037846 6.064798 5.264547 45 H 9.262244 9.535615 2.740300 10.628130 10.875715 46 H 7.297633 6.559069 2.673467 8.561859 7.928778 47 H 11.253153 11.158444 4.654718 12.618743 12.536247 48 H 9.718702 8.766131 4.630887 10.953017 10.100214 21 22 23 24 25 21 C 0.000000 22 C 6.888674 0.000000 23 C 4.793307 8.844616 0.000000 24 C 7.844306 2.537824 9.783701 0.000000 25 C 2.091393 7.716388 5.337618 8.016588 0.000000 26 C 8.970034 3.031380 11.090909 1.400558 9.219923 27 C 7.913477 3.763511 9.722099 1.400302 7.723984 28 C 10.000743 4.411473 12.189554 2.421720 10.039232 29 C 9.061487 4.946473 10.952504 2.422072 8.679528 30 C 10.042866 5.207785 12.128166 2.794146 9.795128 31 C 11.275001 6.618959 13.399886 4.229302 10.875897 32 H 4.832801 4.220993 4.847028 5.694016 5.970496 33 H 3.238770 3.841955 6.110401 4.619027 3.884618 34 H 2.644440 4.520549 5.145938 5.959121 4.136296 35 H 6.343664 4.880921 5.734591 4.919098 6.513716 36 H 6.019753 5.791724 4.337012 6.413598 6.495826 37 H 6.910570 4.656835 5.955430 5.393350 7.551931 38 H 3.704347 5.656432 5.086934 5.589543 3.184003 39 H 4.594739 7.261949 3.369083 7.390203 4.181245 40 H 4.723404 8.516571 2.161419 9.974075 6.027762 41 H 5.582956 9.420939 2.144300 9.812214 5.307590 42 H 1.080323 6.936715 4.875498 8.215127 3.150750 43 H 7.627733 1.079889 9.814902 2.942622 8.521007 44 H 3.135670 8.553278 5.900991 8.606423 1.080418 45 H 9.185504 2.744348 11.344477 2.162237 9.660160 46 H 7.223671 4.025709 8.807952 2.146646 6.914977 47 H 10.900834 5.074524 13.185000 3.404342 11.001761 48 H 9.328942 5.884772 11.093817 3.405026 8.709099 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149696 8.073702 7.528165 8.391180 33 H 5.758982 4.830469 6.833920 6.069213 6.967596 34 H 7.025223 6.364634 8.232665 7.674832 8.519485 35 H 6.212841 4.763101 7.164317 5.943690 7.049500 36 H 7.669934 6.423734 8.739149 7.662472 8.737030 37 H 6.492245 5.654884 7.606759 6.901495 7.786377 38 H 6.949027 5.179111 7.790973 6.255668 7.490820 39 H 8.783248 6.971802 9.664355 8.044729 9.337199 40 H 11.151325 10.208020 12.382156 11.535919 12.559337 41 H 11.193963 9.449630 12.122902 10.524927 11.819785 42 H 9.272513 8.450260 10.385373 9.655850 10.560160 43 H 2.929257 4.299325 4.257652 5.299987 5.282685 44 H 9.813540 8.163261 10.525583 8.999731 10.154608 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282068 3.310860 0.000000 34 H 9.883843 2.593220 1.778189 0.000000 35 H 8.298838 3.058448 4.284848 4.731613 0.000000 36 H 10.024760 2.492394 4.744209 4.530221 1.775857 37 H 9.105253 2.474204 4.898339 4.856635 1.774408 38 H 8.657941 4.034870 2.573319 3.479222 3.482198 39 H 10.487622 4.308072 4.508499 4.616916 3.521156 40 H 13.918808 4.511527 6.141417 4.677859 6.460465 41 H 12.965145 5.798274 6.571215 6.156889 5.546321 42 H 11.840511 4.756662 3.631749 2.540474 6.742623 43 H 6.622560 5.156265 4.672199 5.294758 5.939028 44 H 11.140234 6.907514 4.774930 5.187967 7.120484 45 H 4.583585 6.827923 6.013207 7.077868 6.644991 46 H 4.597192 5.590512 4.285668 5.829736 3.961790 47 H 2.675920 8.947391 7.748300 9.090561 8.164310 48 H 2.675822 8.060445 6.520120 8.177927 6.189077 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816083 0.000000 39 H 3.154550 4.693005 2.392689 0.000000 40 H 4.968644 6.177929 6.022875 4.948371 0.000000 41 H 4.521341 6.287874 4.732908 2.493789 4.298143 42 H 6.245770 7.043009 4.521818 5.253156 4.320239 43 H 6.830257 5.623411 6.644912 8.319742 9.356403 44 H 7.183597 8.308032 3.707800 4.555676 6.826773 45 H 7.949642 6.654786 7.500727 9.294893 11.201952 46 H 5.632598 5.100806 4.220676 5.945038 9.441375 47 H 9.706937 8.492579 8.837168 10.725151 13.291806 48 H 7.933071 7.349335 6.311241 8.010039 11.864771 41 42 43 44 45 41 H 0.000000 42 H 6.040912 0.000000 43 H 10.464137 7.607818 0.000000 44 H 5.538051 4.166698 9.360883 0.000000 45 H 11.637432 9.366107 2.295023 10.335518 0.000000 46 H 8.426582 7.829716 4.766116 7.324133 4.295011 47 H 13.175880 11.238855 4.714301 11.498392 2.454711 48 H 10.460522 10.016847 6.315918 8.906108 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627083 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8548442052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8127297532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1383 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000610 -0.000003594 -0.000002351 2 9 0.000000370 -0.000002291 -0.000000503 3 9 -0.000000235 0.000002069 0.000000560 4 8 -0.000000129 0.000001597 0.000000654 5 7 0.000000680 -0.000000855 0.000003185 6 7 0.000000293 -0.000000237 -0.000001809 7 7 -0.000000027 0.000000629 0.000004427 8 7 0.000000007 -0.000000545 0.000005848 9 7 -0.000000194 0.000002059 -0.000000689 10 6 -0.000000066 0.000000271 0.000000114 11 6 0.000000051 -0.000000476 -0.000001768 12 6 0.000000108 -0.000001204 0.000001663 13 6 -0.000000065 0.000000663 0.000000114 14 6 -0.000000261 0.000001146 -0.000003165 15 6 -0.000000068 -0.000001333 -0.000001693 16 6 -0.000000182 -0.000000699 0.000000141 17 6 -0.000000387 0.000002399 0.000000681 18 6 0.000000174 -0.000001678 -0.000001947 19 6 0.000000346 -0.000000145 0.000000287 20 6 -0.000000594 0.000002940 0.000000737 21 6 0.000000291 -0.000001816 0.000004176 22 6 0.000000548 -0.000003220 -0.000002222 23 6 -0.000000452 0.000001654 0.000000150 24 6 0.000000080 -0.000000785 -0.000001552 25 6 0.000000072 0.000000443 0.000005673 26 6 0.000000235 -0.000001825 -0.000002011 27 6 -0.000000167 0.000000848 -0.000000889 28 6 0.000000285 -0.000001141 -0.000001668 29 6 -0.000000410 0.000001688 -0.000000688 30 6 -0.000000097 0.000000667 -0.000001159 31 6 -0.000000503 0.000001224 -0.000000691 32 1 0.000000236 -0.000001352 -0.000002263 33 1 0.000000277 -0.000001569 0.000001641 34 1 0.000000542 -0.000002621 0.000001118 35 1 -0.000000428 0.000002217 -0.000002790 36 1 -0.000000360 0.000001810 -0.000003069 37 1 -0.000000260 0.000000728 -0.000004474 38 1 -0.000000365 0.000001814 0.000001954 39 1 -0.000000583 0.000003445 0.000000813 40 1 0.000000140 -0.000001185 -0.000000203 41 1 -0.000000747 0.000004302 0.000000971 42 1 0.000000637 -0.000002888 0.000003865 43 1 0.000000711 -0.000004469 -0.000002365 44 1 -0.000000122 0.000001667 0.000006693 45 1 0.000000519 -0.000003126 -0.000002772 46 1 -0.000000272 0.000001689 -0.000000457 47 1 0.000000287 -0.000001893 -0.000002248 48 1 -0.000000527 0.000002978 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000057 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= -3.37D-11 DEPred=-7.04D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.52218979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 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=-2.910992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700276 2.596326 2 9 0 -3.549660 -1.001980 1.765921 3 9 0 -6.991693 -0.957364 -1.399722 4 8 0 -0.814815 0.237178 -1.265045 5 7 0 -2.120109 2.019277 0.700916 6 7 0 1.556023 -1.052320 0.249753 7 7 0 -1.849537 2.725929 -0.421293 8 7 0 -3.659710 3.572213 0.623200 9 7 0 8.633988 0.988768 -1.670953 10 6 0 -1.514325 -0.222079 -0.134166 11 6 0 -0.878580 -1.580389 0.289265 12 6 0 -1.368057 0.817733 1.004608 13 6 0 -2.998793 -0.433057 -0.467717 14 6 0 -0.819057 -2.561677 -0.885891 15 6 0 0.489750 -1.407742 0.898002 16 6 0 -3.943013 -0.807264 0.486961 17 6 0 -3.470920 -0.246543 -1.766916 18 6 0 2.659371 -0.983856 1.074636 19 6 0 -5.286037 -0.989777 0.207526 20 6 0 -4.810014 -0.418980 -2.100419 21 6 0 -3.204846 2.529832 1.300455 22 6 0 2.418026 -1.299655 2.383134 23 6 0 -5.695235 -0.787700 -1.101138 24 6 0 3.954495 -0.573913 0.498164 25 6 0 -2.799913 3.644696 -0.422053 26 6 0 5.152636 -0.726730 1.207153 27 6 0 3.991148 -0.017083 -0.786143 28 6 0 6.358194 -0.324437 0.655384 29 6 0 5.191282 0.386713 -1.349534 30 6 0 6.380414 0.235372 -0.627547 31 6 0 7.626704 0.651739 -1.204672 32 1 0 -1.529843 -1.997154 1.062295 33 1 0 -0.314033 1.082039 1.108779 34 1 0 -1.736528 0.429520 1.952985 35 1 0 -0.160767 -2.178926 -1.666568 36 1 0 -1.815333 -2.714742 -1.307430 37 1 0 -0.436296 -3.526750 -0.545863 38 1 0 -1.013358 1.183843 -1.365601 39 1 0 -2.758269 0.035189 -2.532152 40 1 0 -5.982869 -1.277161 0.984389 41 1 0 -5.163855 -0.271754 -3.113464 42 1 0 -3.614360 2.120774 2.212633 43 1 0 3.102976 -1.306423 3.217974 44 1 0 -2.867344 4.390605 -1.200753 45 1 0 5.153026 -1.174164 2.194775 46 1 0 3.064967 0.097362 -1.336563 47 1 0 7.281097 -0.447565 1.210412 48 1 0 5.211030 0.819494 -2.343268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599504 4.266339 6.292765 0.000000 5 N 5.073821 3.507969 6.083206 2.957139 0.000000 6 N 2.560102 5.326284 8.705931 3.094881 4.811673 7 N 5.960370 4.644527 6.400448 2.824261 1.353484 8 N 7.159497 4.716054 5.975900 4.772982 2.188155 9 N 9.347888 12.814698 15.748743 9.487335 11.060665 10 C 3.850945 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106403 6.372675 2.392383 3.829940 12 C 3.663069 2.941147 6.368442 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920814 4.113509 6.398380 2.824423 5.019544 15 C 1.744963 4.151477 7.839283 3.014370 4.312153 16 C 5.234451 1.352176 3.588391 3.734435 3.370176 17 C 6.251617 3.613560 3.610532 2.746043 3.612315 18 C 2.534284 6.247421 9.963241 4.362912 5.657022 19 C 6.542917 2.333184 2.343834 4.864741 4.395559 20 C 7.400456 4.108158 2.353839 4.134006 4.585647 21 C 5.943230 3.579001 5.813062 4.189308 1.340436 22 C 1.715500 6.006900 10.147412 5.111001 5.868546 23 C 7.498074 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622519 11.116116 5.149086 6.608067 25 C 7.097764 5.190467 6.301254 4.032670 2.089301 26 C 4.705409 8.724560 12.423112 6.530801 7.790356 27 C 4.969008 8.021648 11.040082 4.836453 6.611018 28 C 6.079410 9.992894 13.521965 7.446846 8.796402 29 C 6.287237 9.382889 12.256995 6.008552 7.766984 30 C 6.759308 10.289126 13.447383 7.223415 8.786695 31 C 8.190312 11.682052 14.707983 8.451908 10.025058 32 H 2.775149 2.359051 6.080665 3.304545 4.075625 33 H 3.333984 3.904389 7.419089 2.568972 2.075253 34 H 3.346753 2.317679 6.385988 3.352949 2.059645 35 H 4.388154 4.965056 6.944420 2.535066 5.202778 36 H 4.787437 3.922617 5.467320 3.117157 5.151434 37 H 3.827428 4.627293 7.092535 3.850669 5.928583 38 H 5.212747 4.584439 6.350309 0.972474 2.488641 39 H 6.458868 4.491710 4.493266 2.328813 3.846632 40 H 6.949299 2.570413 2.608444 5.836262 5.086037 41 H 8.353298 5.191075 2.597684 4.752874 5.390984 42 H 5.823619 3.155207 5.824983 4.845578 2.127998 43 H 2.452358 6.816063 11.106183 6.150549 6.684047 44 H 8.043674 6.192470 6.756524 4.633354 3.130160 45 H 4.439003 8.714947 12.667344 7.041120 8.082584 46 H 4.898492 7.388319 10.112015 3.882959 5.893224 47 H 6.779918 10.859157 14.518445 8.493560 9.732809 48 H 7.108313 9.846467 12.367455 6.149184 8.028209 6 7 8 9 10 6 N 0.000000 7 N 5.130624 0.000000 8 N 6.980661 2.254748 0.000000 9 N 7.612670 10.699704 12.769978 0.000000 10 C 3.203705 2.980866 4.424131 10.335188 0.000000 11 C 2.491527 4.471244 5.864768 10.046491 1.558355 12 C 3.552062 2.430273 3.603374 10.355134 1.549003 13 C 4.652375 3.361865 4.203462 11.780957 1.536038 14 C 3.034609 5.407080 6.926129 10.128280 2.553861 15 C 1.297494 4.929507 6.487949 8.869691 2.547054 16 C 5.509602 4.206069 4.390744 12.886555 2.574251 17 C 5.475982 3.643511 4.509012 12.168155 2.548477 18 C 1.379310 6.027483 7.803355 6.864806 4.411490 19 C 6.842476 5.100139 4.861015 14.184866 3.864185 20 C 6.815486 4.634041 4.966982 13.524325 3.842718 21 C 6.049930 2.199939 1.323682 12.302932 3.533980 22 C 2.314203 6.502479 7.985696 7.765995 4.791801 23 C 7.380764 5.253301 5.111315 14.450162 4.328392 24 C 2.458302 6.739520 8.670762 5.389313 5.516486 25 C 6.441076 1.321873 1.355381 11.804567 4.085042 26 C 3.736074 7.975156 9.822391 4.831795 6.819250 27 C 2.841589 6.463036 8.567668 4.832245 5.547732 28 C 4.873930 8.822177 10.749108 3.509358 7.912675 29 C 4.224173 7.477078 9.611407 3.509702 6.841996 30 C 5.069769 8.601017 10.653777 2.595168 7.923357 31 C 6.470884 9.732167 11.800569 1.160012 9.244887 32 H 3.327988 4.960922 5.978878 10.940285 2.140712 33 H 2.964881 2.720527 4.198846 9.370310 2.164795 34 H 3.992209 3.305066 3.917075 10.999695 2.197761 35 H 2.808718 5.334816 7.110643 9.347835 2.830128 36 H 4.068724 5.512469 6.830436 11.092180 2.771376 37 H 3.274926 6.411611 7.883678 10.194399 3.500355 38 H 3.769816 1.992220 4.082012 9.654148 1.934946 39 H 5.247360 3.538588 4.824871 11.464488 2.713655 40 H 7.577937 5.923268 5.389243 15.027900 4.725701 41 H 7.554950 5.217145 5.567871 13.930191 4.711450 42 H 6.376071 3.227751 2.152911 12.899058 3.925121 43 H 3.356780 7.350613 8.733148 7.730563 5.807936 44 H 7.162093 2.101104 2.150446 12.003092 4.923934 45 H 4.091013 8.431513 10.132238 5.633758 7.126289 46 H 2.472868 5.647958 7.818986 5.649816 4.745283 47 H 5.836529 9.803163 11.670677 3.492225 8.900460 48 H 4.856596 7.561752 9.750253 3.492464 7.155096 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075246 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836898 4.492095 17 C 3.567527 3.638139 1.394850 3.628832 4.912950 18 C 3.672840 4.412573 5.890420 4.293326 2.217687 19 C 4.447604 4.387824 2.448954 4.860076 5.831909 20 C 4.745064 4.797678 2.438531 4.689772 6.168928 21 C 4.829900 2.528359 3.456530 6.032873 5.414471 22 C 3.915445 4.551713 6.182255 4.770528 2.436298 23 C 5.075603 5.073071 2.792453 5.193307 6.529552 24 C 4.941178 5.524737 7.021465 5.352907 3.586028 25 C 5.612397 3.475240 4.082855 6.531309 6.171836 26 C 6.160099 6.704165 8.326898 6.588550 4.722484 27 C 5.226345 5.711811 7.009544 5.442700 4.126750 28 C 7.354071 7.818022 9.424774 7.674224 5.972525 29 C 6.587744 6.982313 8.278100 6.710599 5.511433 30 C 7.538602 7.939892 9.404353 7.728041 6.302940 31 C 8.919310 9.263595 10.706123 9.042043 7.720027 32 H 1.093349 2.820122 2.635365 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073244 35 H 2.167667 4.191980 3.541143 1.090550 2.755887 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726261 38 H 3.224551 2.424405 2.713395 3.781110 3.754936 39 H 3.755492 3.879915 2.130492 3.635166 4.939396 40 H 5.160321 5.068084 3.424301 5.640291 6.474512 41 H 5.626249 5.705575 3.422498 5.392875 7.024641 42 H 4.988231 2.864108 3.753032 6.272154 5.569776 43 H 4.950271 5.422285 7.181830 5.813753 3.495925 44 H 6.467465 4.458351 4.880813 7.254574 7.021089 45 H 6.338474 6.921609 8.607570 6.861594 4.845856 46 H 4.583637 5.064753 6.148611 4.728556 3.726978 47 H 8.289278 8.743638 10.415972 8.629975 6.865999 48 H 7.055000 7.381915 8.513975 7.065283 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796949 0.000000 19 C 1.383874 2.783068 7.992585 0.000000 20 C 2.756263 1.390730 8.135832 2.424668 0.000000 21 C 3.513242 4.145818 6.840032 4.232433 4.778911 22 C 6.655881 7.280909 1.367531 8.011359 8.551163 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900963 7.770105 1.475710 9.254449 9.142934 25 C 4.685395 4.171407 7.312137 5.296746 4.834343 26 C 9.124472 9.134625 2.509989 10.489725 10.501863 27 C 8.074410 7.529743 2.484105 9.380814 8.907822 28 C 10.313892 10.123492 3.780463 11.671819 11.503575 29 C 9.393276 8.695341 3.763726 10.681449 10.061753 30 C 10.435630 9.928705 4.269673 11.760289 11.305892 31 C 11.783406 11.148106 5.704806 13.093042 12.514821 32 H 2.751406 3.851863 4.310039 3.981762 4.822127 33 H 4.138311 4.472212 3.620804 5.461272 5.724146 34 H 2.923600 4.159667 4.700324 4.202385 5.157164 35 H 4.563390 3.834226 4.110422 5.585221 4.990103 36 H 3.374216 3.007342 5.356602 4.161295 3.855835 37 H 4.556248 4.632458 4.321513 5.524836 5.586080 38 H 3.997421 2.871701 4.913513 5.045309 4.186119 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410001 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414581 4.632663 7.091788 4.060848 5.146101 43 H 7.573214 8.317967 2.212404 8.918442 9.575399 44 H 5.569855 4.710412 8.037836 6.064803 5.264548 45 H 9.262244 9.535613 2.740300 10.628132 10.875714 46 H 7.297628 6.559062 2.673466 8.561854 7.928771 47 H 11.253152 11.158439 4.654718 12.618741 12.536243 48 H 9.718696 8.766121 4.630886 10.953010 10.100204 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793298 8.844618 0.000000 24 C 7.844301 2.537824 9.783699 0.000000 25 C 2.091393 7.716383 5.337619 8.016575 0.000000 26 C 8.970028 3.031380 11.090908 1.400558 9.219908 27 C 7.913470 3.763511 9.722093 1.400302 7.723969 28 C 10.000735 4.411473 12.189550 2.421720 10.039214 29 C 9.061477 4.946473 10.952497 2.422072 8.679509 30 C 10.042856 5.207785 12.128160 2.794146 9.795107 31 C 11.274989 6.618959 13.399879 4.229302 10.875874 32 H 4.832800 4.220994 4.847031 5.694016 5.970497 33 H 3.238772 3.841952 6.110400 4.619021 3.884618 34 H 2.644440 4.520552 5.145936 5.959120 4.136296 35 H 6.343661 4.880919 5.734593 4.919096 6.513715 36 H 6.019748 5.791724 4.337013 6.413598 6.495825 37 H 6.910567 4.656836 5.955432 5.393355 7.551930 38 H 3.704343 5.656427 5.086934 5.589533 3.184000 39 H 4.594731 7.261947 3.369083 7.390197 4.181243 40 H 4.723399 8.516574 2.161419 9.974075 6.027765 41 H 5.582946 9.420939 2.144300 9.812210 5.307588 42 H 1.080323 6.936720 4.875484 8.215126 3.150750 43 H 7.627736 1.079889 9.814904 2.942622 8.521002 44 H 3.135670 8.553271 5.900995 8.606407 1.080418 45 H 9.185500 2.744349 11.344477 2.162237 9.660147 46 H 7.223664 4.025709 8.807945 2.146646 6.914964 47 H 10.900826 5.074524 13.184998 3.404342 11.001742 48 H 9.328931 5.884772 11.093808 3.405026 8.709079 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149695 8.073704 7.528164 8.391180 33 H 5.758975 4.830464 6.833912 6.069207 6.967589 34 H 7.025223 6.364632 8.232663 7.674829 8.519482 35 H 6.212841 4.763099 7.164317 5.943689 7.049500 36 H 7.669936 6.423732 8.739151 7.662470 8.737030 37 H 6.492252 5.654888 7.606766 6.901500 7.786383 38 H 6.949017 5.179100 7.790960 6.255655 7.490806 39 H 8.783242 6.971794 9.664348 8.044719 9.337190 40 H 11.151326 10.208016 12.382155 11.535914 12.559334 41 H 11.193960 9.449623 12.122896 10.524917 11.819776 42 H 9.272512 8.450257 10.385370 9.655844 10.560155 43 H 2.929257 4.299325 4.257653 5.299987 5.282685 44 H 9.813522 8.163243 10.525560 8.999708 10.154583 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282060 3.310858 0.000000 34 H 9.883839 2.593220 1.778188 0.000000 35 H 8.298838 3.058448 4.284849 4.731614 0.000000 36 H 10.024761 2.492395 4.744208 4.530220 1.775857 37 H 9.105260 2.474203 4.898338 4.856635 1.774408 38 H 8.657927 4.034870 2.573320 3.479222 3.482199 39 H 10.487611 4.308074 4.508499 4.616915 3.521159 40 H 13.918804 4.511530 6.141416 4.677857 6.460466 41 H 12.965135 5.798277 6.571215 6.156887 5.546324 42 H 11.840505 4.756660 3.631752 2.540475 6.742620 43 H 6.622561 5.156266 4.672195 5.294761 5.939026 44 H 11.140205 6.907515 4.774929 5.187968 7.120483 45 H 4.583585 6.827925 6.013200 7.077868 6.644991 46 H 4.597192 5.590509 4.285665 5.829734 3.961787 47 H 2.675920 8.947393 7.748292 9.090559 8.164311 48 H 2.675822 8.060443 6.520114 8.177923 6.189075 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816083 0.000000 39 H 3.154552 4.693007 2.392690 0.000000 40 H 4.968644 6.177928 6.022876 4.948371 0.000000 41 H 4.521344 6.287877 4.732908 2.493789 4.298143 42 H 6.245763 7.043005 4.521814 5.253146 4.320229 43 H 6.830257 5.623413 6.644907 8.319740 9.356407 44 H 7.183597 8.308031 3.707797 4.555675 6.826779 45 H 7.949645 6.654793 7.500717 9.294889 11.201955 46 H 5.632594 5.100807 4.220666 5.945029 9.441370 47 H 9.706939 8.492587 8.837156 10.725144 13.291807 48 H 7.933068 7.349339 6.311227 8.010027 11.864765 41 42 43 44 45 41 H 0.000000 42 H 6.040897 0.000000 43 H 10.464137 7.607825 0.000000 44 H 5.538052 4.166698 9.360876 0.000000 45 H 11.637430 9.366108 2.295023 10.335502 0.000000 46 H 8.426574 7.829712 4.766116 7.324117 4.295010 47 H 13.175874 11.238852 4.714301 11.498368 2.454711 48 H 10.460510 10.016840 6.315919 8.906083 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552273771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131129120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000619 -0.000003555 -0.000002338 2 9 0.000000399 -0.000002283 -0.000000463 3 9 -0.000000270 0.000002028 0.000000547 4 8 -0.000000241 0.000001665 0.000000649 5 7 0.000000546 -0.000000891 0.000003178 6 7 0.000000159 -0.000000326 -0.000001755 7 7 -0.000000129 0.000000516 0.000004329 8 7 0.000000118 -0.000000559 0.000005815 9 7 -0.000000235 0.000001961 -0.000000643 10 6 -0.000000050 0.000000244 0.000000142 11 6 0.000000045 -0.000000449 -0.000001792 12 6 0.000000166 -0.000001244 0.000001662 13 6 -0.000000085 0.000000693 0.000000126 14 6 -0.000000274 0.000001166 -0.000003138 15 6 0.000000059 -0.000001291 -0.000001776 16 6 -0.000000097 -0.000000652 0.000000059 17 6 -0.000000346 0.000002428 0.000000728 18 6 0.000000169 -0.000001623 -0.000001893 19 6 0.000000271 -0.000000161 0.000000224 20 6 -0.000000576 0.000002923 0.000000728 21 6 0.000000410 -0.000001718 0.000004292 22 6 0.000000542 -0.000003260 -0.000002208 23 6 -0.000000406 0.000001640 0.000000209 24 6 0.000000085 -0.000000790 -0.000001576 25 6 0.000000025 0.000000495 0.000005667 26 6 0.000000270 -0.000001849 -0.000002050 27 6 -0.000000181 0.000000920 -0.000000853 28 6 0.000000254 -0.000001167 -0.000001730 29 6 -0.000000393 0.000001691 -0.000000670 30 6 -0.000000118 0.000000619 -0.000001096 31 6 -0.000000400 0.000001337 -0.000000781 32 1 0.000000219 -0.000001370 -0.000002245 33 1 0.000000285 -0.000001539 0.000001635 34 1 0.000000538 -0.000002600 0.000001098 35 1 -0.000000442 0.000002218 -0.000002788 36 1 -0.000000372 0.000001789 -0.000003081 37 1 -0.000000239 0.000000722 -0.000004492 38 1 -0.000000324 0.000001797 0.000001949 39 1 -0.000000605 0.000003456 0.000000814 40 1 0.000000160 -0.000001194 -0.000000195 41 1 -0.000000742 0.000004297 0.000000969 42 1 0.000000631 -0.000002899 0.000003873 43 1 0.000000714 -0.000004476 -0.000002361 44 1 -0.000000147 0.000001646 0.000006699 45 1 0.000000511 -0.000003118 -0.000002733 46 1 -0.000000284 0.000001690 -0.000000466 47 1 0.000000278 -0.000001890 -0.000002244 48 1 -0.000000517 0.000002964 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006699 RMS 0.000001849 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 0.000000064 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.00D-11 DEPred=-2.91D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.79957444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 -0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 -0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84359 -0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 -0.00000 0.00000 0.00000 0.00000 -0.75781 D7 1.35526 0.00000 0.00000 0.00000 0.00000 1.35526 D8 3.03750 -0.00000 0.00000 0.00001 0.00001 3.03751 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00001 0.00001 -1.02778 D11 1.05869 0.00000 0.00000 0.00001 0.00001 1.05870 D12 3.12170 0.00000 0.00000 0.00001 0.00001 3.12171 D13 1.97370 0.00000 0.00000 0.00003 0.00003 1.97372 D14 -2.22301 0.00000 0.00000 0.00003 0.00003 -2.22299 D15 -0.16000 0.00000 0.00000 0.00003 0.00003 -0.15998 D16 -0.01592 -0.00000 0.00000 0.00000 0.00000 -0.01592 D17 3.13227 0.00000 0.00000 -0.00000 -0.00000 3.13227 D18 -3.02910 0.00000 0.00000 -0.00001 -0.00001 -3.02911 D19 0.11909 0.00000 0.00000 -0.00001 -0.00001 0.11908 D20 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D26 0.01432 0.00000 0.00000 -0.00000 -0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13421 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92186 0.00000 0.00000 0.00001 0.00001 -0.92186 D31 1.24999 0.00000 0.00000 0.00001 0.00001 1.25000 D32 -2.98756 0.00000 0.00000 0.00001 0.00001 -2.98755 D33 -2.99270 0.00000 0.00000 0.00000 0.00000 -2.99269 D34 -0.82084 0.00000 0.00000 0.00001 0.00001 -0.82083 D35 1.22479 0.00000 0.00000 0.00001 0.00001 1.22480 D36 1.17418 -0.00000 0.00000 0.00001 0.00001 1.17418 D37 -2.93715 -0.00000 0.00000 0.00001 0.00001 -2.93714 D38 -0.89152 -0.00000 0.00000 0.00001 0.00001 -0.89151 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96153 0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 -0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 -0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07215 -0.00000 0.00000 -0.00000 -0.00000 -3.07216 D49 0.06285 -0.00000 0.00000 -0.00000 -0.00000 0.06285 D50 1.14811 0.00000 0.00000 -0.00000 -0.00000 1.14811 D51 -2.00007 0.00000 0.00000 -0.00000 -0.00000 -2.00007 D52 -0.97060 -0.00000 0.00000 -0.00000 -0.00000 -0.97060 D53 2.16441 -0.00000 0.00000 -0.00000 -0.00000 2.16441 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98386 0.00000 0.00000 -0.00000 -0.00000 -0.98386 D56 -3.07146 0.00000 0.00000 -0.00000 -0.00000 -3.07146 D57 -1.07272 -0.00000 0.00000 -0.00001 -0.00001 -1.07272 D58 3.10805 -0.00000 0.00000 -0.00001 -0.00001 3.10804 D59 1.02045 -0.00000 0.00000 -0.00001 -0.00001 1.02044 D60 -3.12423 0.00000 0.00000 -0.00000 -0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 -0.00000 -0.00000 1.05653 D62 -1.03106 0.00000 0.00000 -0.00001 -0.00001 -1.03107 D63 1.92984 0.00000 0.00000 0.00000 0.00000 1.92985 D64 -1.22261 0.00000 0.00000 0.00000 0.00000 -1.22261 D65 -2.17093 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95980 -0.00000 0.00000 0.00000 0.00000 0.95980 D67 -0.10489 0.00000 0.00000 0.00000 0.00000 -0.10488 D68 3.02585 -0.00000 0.00000 0.00000 0.00000 3.02585 D69 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00467 D70 3.13076 0.00000 0.00000 0.00000 0.00000 3.13076 D71 -3.13995 -0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D74 0.01635 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92618 0.00000 0.00000 0.00004 0.00004 -2.92614 D90 0.21703 0.00000 0.00000 0.00004 0.00004 0.21707 D91 0.23004 0.00000 0.00000 0.00004 0.00004 0.23008 D92 -2.90994 0.00000 0.00000 0.00004 0.00004 -2.90990 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D106 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.650924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763637 -1.700270 2.596323 2 9 0 -3.549649 -1.001976 1.765926 3 9 0 -6.991698 -0.957394 -1.399700 4 8 0 -0.814825 0.237177 -1.265061 5 7 0 -2.120114 2.019283 0.700896 6 7 0 1.556024 -1.052310 0.249752 7 7 0 -1.849559 2.725922 -0.421325 8 7 0 -3.659703 3.572231 0.623197 9 7 0 8.634004 0.988754 -1.670934 10 6 0 -1.514327 -0.222076 -0.134176 11 6 0 -0.878579 -1.580383 0.289260 12 6 0 -1.368057 0.817743 1.004591 13 6 0 -2.998797 -0.433059 -0.467718 14 6 0 -0.819055 -2.561674 -0.885893 15 6 0 0.489750 -1.407733 0.897999 16 6 0 -3.943010 -0.807267 0.486967 17 6 0 -3.470931 -0.246552 -1.766914 18 6 0 2.659371 -0.983850 1.074637 19 6 0 -5.286034 -0.989789 0.207540 20 6 0 -4.810026 -0.418999 -2.100409 21 6 0 -3.204834 2.529853 1.300453 22 6 0 2.418024 -1.299651 2.383133 23 6 0 -5.695240 -0.787721 -1.101123 24 6 0 3.954497 -0.573909 0.498168 25 6 0 -2.799927 3.644696 -0.422075 26 6 0 5.152641 -0.726777 1.207141 27 6 0 3.991149 -0.017032 -0.786118 28 6 0 6.358202 -0.324487 0.655376 29 6 0 5.191286 0.386761 -1.349505 30 6 0 6.380422 0.235369 -0.627535 31 6 0 7.626716 0.651731 -1.204657 32 1 0 -1.529842 -1.997146 1.062291 33 1 0 -0.314033 1.082052 1.108755 34 1 0 -1.736521 0.429534 1.952972 35 1 0 -0.160769 -2.178923 -1.666572 36 1 0 -1.815331 -2.714747 -1.307428 37 1 0 -0.436286 -3.526744 -0.545862 38 1 0 -1.013371 1.183841 -1.365621 39 1 0 -2.758286 0.035180 -2.532156 40 1 0 -5.982860 -1.277174 0.984408 41 1 0 -5.163873 -0.271779 -3.113454 42 1 0 -3.614333 2.120808 2.212643 43 1 0 3.102974 -1.306419 3.217974 44 1 0 -2.867369 4.390598 -1.200782 45 1 0 5.153031 -1.174249 2.194745 46 1 0 3.064966 0.097452 -1.336525 47 1 0 7.281109 -0.447656 1.210390 48 1 0 5.211034 0.819579 -2.343223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447653 0.000000 3 F 8.755872 4.676631 0.000000 4 O 4.599514 4.266338 6.292765 0.000000 5 N 5.073829 3.507971 6.083210 2.957138 0.000000 6 N 2.560102 5.326276 8.705932 3.094893 4.811674 7 N 5.960383 4.644523 6.400440 2.824255 1.353483 8 N 7.159500 4.716069 5.975935 4.772990 2.188155 9 N 9.347887 12.814695 15.748765 9.487358 11.060678 10 C 3.850948 2.891568 5.669553 1.406812 2.467389 11 C 2.834393 3.106399 6.372670 2.392384 3.829940 12 C 3.663075 2.941148 6.368443 2.407166 1.449661 13 C 5.014985 2.369867 4.133616 2.419650 2.855122 14 C 3.920811 4.113508 6.398378 2.824421 5.019544 15 C 1.744963 4.151467 7.839279 3.014378 4.312154 16 C 5.234440 1.352176 3.588391 3.734435 3.370178 17 C 6.251616 3.613560 3.610532 2.746043 3.612312 18 C 2.534283 6.247411 9.963241 4.362927 5.657028 19 C 6.542904 2.333184 2.343834 4.864741 4.395562 20 C 7.400451 4.108158 2.353839 4.134005 4.585646 21 C 5.943230 3.579019 5.813094 4.189316 1.340436 22 C 1.715500 6.006886 10.147406 5.111016 5.868556 23 C 7.498063 3.587400 1.341171 4.989563 4.889588 24 C 3.981523 7.622510 11.116121 5.149104 6.608074 25 C 7.097773 5.190471 6.301264 4.032673 2.089301 26 C 4.705409 8.724553 12.423115 6.530823 7.790385 27 C 4.969007 8.021638 11.040095 4.836466 6.611000 28 C 6.079409 9.992889 13.521973 7.446870 8.796429 29 C 6.287236 9.382880 12.257013 6.008567 7.766971 30 C 6.759307 10.289120 13.447398 7.223436 8.786705 31 C 8.190311 11.682047 14.708003 8.451930 10.025069 32 H 2.775146 2.359044 6.080655 3.304545 4.075626 33 H 3.333999 3.904389 7.419090 2.568971 2.075254 34 H 3.346754 2.317680 6.385990 3.352949 2.059645 35 H 4.388156 4.965054 6.944419 2.535062 5.202775 36 H 4.787433 3.922620 5.467319 3.117156 5.151436 37 H 3.827421 4.627294 7.092533 3.850667 5.928583 38 H 5.212759 4.584440 6.350311 0.972474 2.488641 39 H 6.458872 4.491709 4.493266 2.328813 3.846628 40 H 6.949281 2.570412 2.608445 5.836262 5.086041 41 H 8.353294 5.191075 2.597684 4.752874 5.390983 42 H 5.823613 3.155236 5.825027 4.845589 2.127998 43 H 2.452359 6.816049 11.106176 6.150565 6.684057 44 H 8.043686 6.192472 6.756528 4.633355 3.130160 45 H 4.439002 8.714941 12.667340 7.041143 8.082627 46 H 4.898491 7.388306 10.112031 3.882964 5.893179 47 H 6.779918 10.859153 14.518451 8.493586 9.732849 48 H 7.108312 9.846458 12.367479 6.149196 8.028180 6 7 8 9 10 6 N 0.000000 7 N 5.130631 0.000000 8 N 6.980663 2.254748 0.000000 9 N 7.612672 10.699736 12.769989 0.000000 10 C 3.203708 2.980860 4.424140 10.335200 0.000000 11 C 2.491528 4.471240 5.864776 10.046494 1.558355 12 C 3.552060 2.430273 3.603375 10.355138 1.549003 13 C 4.652379 3.361854 4.203480 11.780973 1.536038 14 C 3.034612 5.407073 6.926141 10.128284 2.553860 15 C 1.297494 4.929511 6.487952 8.869692 2.547056 16 C 5.509600 4.206062 4.390766 12.886562 2.574250 17 C 5.475990 3.643496 4.509032 12.168182 2.548477 18 C 1.379310 6.027500 7.803356 6.864806 4.411495 19 C 6.842474 5.100132 4.861044 14.184877 3.864185 20 C 6.815492 4.634028 4.967010 13.524354 3.842718 21 C 6.049928 2.199939 1.323682 12.302934 3.533990 22 C 2.314204 6.502499 7.985699 7.765993 4.791806 23 C 7.380766 5.253292 5.111347 14.450182 4.328391 24 C 2.458302 6.739541 8.670764 5.389313 5.516492 25 C 6.441082 1.321873 1.355381 11.804595 4.085044 26 C 3.736070 7.975201 9.822417 4.831795 6.819261 27 C 2.841595 6.463029 8.567644 4.832246 5.547734 28 C 4.873928 8.822223 10.749134 3.509357 7.912686 29 C 4.224178 7.477077 9.611388 3.509703 6.842000 30 C 5.069770 8.601044 10.653783 2.595168 7.923366 31 C 6.470885 9.732196 11.800577 1.160012 9.244898 32 H 3.327988 4.960918 5.978886 10.940286 2.140712 33 H 2.964879 2.720531 4.198841 9.370311 2.164794 34 H 3.992202 3.305065 3.917074 10.999691 2.197761 35 H 2.808724 5.334806 7.110651 9.347845 2.830125 36 H 4.068727 5.512461 6.830455 11.092189 2.771377 37 H 3.274924 6.411605 7.883690 10.194394 3.500356 38 H 3.769826 1.992214 4.082019 9.654176 1.934946 39 H 5.247372 3.538571 4.824887 11.464522 2.713655 40 H 7.577932 5.923263 5.389273 15.027906 4.725700 41 H 7.554959 5.217131 5.567899 13.930227 4.711449 42 H 6.376065 3.227751 2.152911 12.899048 3.925135 43 H 3.356780 7.350636 8.733149 7.730558 5.807941 44 H 7.162102 2.101104 2.150445 12.003131 4.923935 45 H 4.091005 8.431572 10.132281 5.633758 7.126301 46 H 2.472880 5.647919 7.818937 5.649817 4.745278 47 H 5.836525 9.803222 11.670717 3.492223 8.900474 48 H 4.856603 7.561733 9.750217 3.492465 7.155098 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526794 2.528144 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166628 3.088523 1.393913 3.836898 4.492089 17 C 3.567527 3.638138 1.394850 3.628834 4.912952 18 C 3.672841 4.412575 5.890423 4.293326 2.217687 19 C 4.447599 4.387825 2.448954 4.860074 5.831903 20 C 4.745061 4.797678 2.438531 4.689772 6.168928 21 C 4.829908 2.528360 3.456549 6.032885 5.414472 22 C 3.915445 4.551719 6.182256 4.770526 2.436298 23 C 5.075599 5.073072 2.792453 5.193305 6.529549 24 C 4.941179 5.524739 7.021472 5.352909 3.586028 25 C 5.612399 3.475240 4.082857 6.531311 6.171840 26 C 6.160095 6.704183 8.326906 6.588535 4.722481 27 C 5.226352 5.711793 7.009551 5.442722 4.126754 28 C 7.354068 7.818038 9.424784 7.674212 5.972522 29 C 6.587751 6.982299 8.278110 6.710619 5.511436 30 C 7.538605 7.939894 9.404365 7.728044 6.302940 31 C 8.919313 9.263599 10.706136 9.042047 7.720028 32 H 1.093349 2.820125 2.635361 2.149263 2.110249 33 H 2.842331 1.091639 3.462482 4.184544 2.624789 34 H 2.746593 1.088989 2.863066 4.224717 3.073240 35 H 2.167667 4.191976 3.541143 1.090550 2.755890 36 H 2.171106 4.245465 2.704035 1.092561 3.447548 37 H 2.163648 4.706025 4.017892 1.092471 2.726259 38 H 3.224551 2.424404 2.713395 3.781109 3.754943 39 H 3.755493 3.879913 2.130493 3.635169 4.939402 40 H 5.160315 5.068086 3.424300 5.640288 6.474503 41 H 5.626247 5.705575 3.422498 5.392875 7.024642 42 H 4.988242 2.864109 3.753059 6.272172 5.569774 43 H 4.950271 5.422291 7.181830 5.813751 3.495925 44 H 6.467466 4.458352 4.880812 7.254574 7.021095 45 H 6.338465 6.921639 8.607576 6.861566 4.845849 46 H 4.583650 5.064715 6.148616 4.728598 3.726985 47 H 8.289273 8.743663 10.415983 8.629955 6.865995 48 H 7.055011 7.381890 8.513985 7.065314 6.144670 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796957 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390730 8.135838 2.424668 0.000000 21 C 3.513266 4.145839 6.840029 4.232462 4.778937 22 C 6.655873 7.280914 1.367531 8.011351 8.551164 23 C 2.364894 2.384049 8.635504 1.385958 1.384967 24 C 7.900961 7.770119 1.475710 9.254449 9.142946 25 C 4.685400 4.171409 7.312149 5.296753 4.834348 26 C 9.124472 9.134639 2.509988 10.489724 10.501874 27 C 8.074410 7.529760 2.484105 9.380818 8.907841 28 C 10.313894 10.123509 3.780462 11.671822 11.503591 29 C 9.393279 8.695362 3.763726 10.681456 10.061776 30 C 10.435633 9.928726 4.269673 11.760296 11.305913 31 C 11.783412 11.148130 5.704806 13.093051 12.514846 32 H 2.751398 3.851858 4.310038 3.981752 4.822119 33 H 4.138311 4.472211 3.620808 5.461274 5.724146 34 H 2.923601 4.159666 4.700319 4.202387 5.157164 35 H 4.563389 3.834227 4.110428 5.585220 4.990104 36 H 3.374218 3.007345 5.356603 4.161296 3.855837 37 H 4.556248 4.632461 4.321507 5.524835 5.586080 38 H 3.997421 2.871701 4.913530 5.045310 4.186120 39 H 3.350879 1.082974 6.587745 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410001 41 H 3.839308 2.163298 8.902264 3.399921 1.083116 42 H 3.414617 4.632692 7.091778 4.060891 5.146136 43 H 7.573206 8.317972 2.212404 8.918432 9.575400 44 H 5.569856 4.710410 8.037853 6.064806 5.264548 45 H 9.262242 9.535622 2.740298 10.628127 10.875718 46 H 7.297627 6.559079 2.673467 8.561859 7.928791 47 H 11.253155 11.158456 4.654717 12.618743 12.536257 48 H 9.718700 8.766145 4.630887 10.953020 10.100231 21 22 23 24 25 21 C 0.000000 22 C 6.888674 0.000000 23 C 4.793327 8.844613 0.000000 24 C 7.844298 2.537823 9.783704 0.000000 25 C 2.091393 7.716397 5.337627 8.016591 0.000000 26 C 8.970046 3.031381 11.090912 1.400557 9.219949 27 C 7.913443 3.763507 9.722105 1.400302 7.723957 28 C 10.000752 4.411473 12.189559 2.421720 10.039256 29 C 9.061454 4.946469 10.952513 2.422072 8.679502 30 C 10.042854 5.207783 12.128174 2.794146 9.795128 31 C 11.274989 6.618957 13.399897 4.229302 10.875898 32 H 4.832809 4.220992 4.847021 5.694015 5.970498 33 H 3.238766 3.841964 6.110401 4.619023 3.884618 34 H 2.644439 4.520550 5.145936 5.959114 4.136296 35 H 6.343669 4.880923 5.734592 4.919104 6.513714 36 H 6.019767 5.791721 4.337013 6.413601 6.495829 37 H 6.910579 4.656828 5.955431 5.393349 7.551932 38 H 3.704350 5.656444 5.086936 5.589553 3.184003 39 H 4.594746 7.261958 3.369083 7.390217 4.181242 40 H 4.723428 8.516560 2.161419 9.974070 6.027774 41 H 5.582970 9.420943 2.144300 9.812226 5.307593 42 H 1.080323 6.936709 4.875526 8.215114 3.150750 43 H 7.627733 1.079889 9.814898 2.942620 8.521018 44 H 3.135670 8.553290 5.900997 8.606429 1.080418 45 H 9.185534 2.744353 11.344476 2.162237 9.660203 46 H 7.223615 4.025704 8.807959 2.146647 6.914921 47 H 10.900855 5.074526 13.185005 3.404342 11.001799 48 H 9.328893 5.884768 11.093829 3.405026 8.709053 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720183 2.453945 2.454080 1.435156 32 H 6.803705 6.149700 8.073699 7.528169 8.391180 33 H 5.758999 4.830437 6.833932 6.069185 6.967589 34 H 7.025232 6.364609 8.232670 7.674810 8.519477 35 H 6.212832 4.763129 7.164312 5.943716 7.049509 36 H 7.669923 6.423757 8.739141 7.662494 8.737037 37 H 6.492222 5.654909 7.606741 6.901517 7.786378 38 H 6.949048 5.179106 7.790993 6.255666 7.490830 39 H 8.783261 6.971818 9.664371 8.044747 9.337218 40 H 11.151320 10.208016 12.382152 11.535916 12.559335 41 H 11.193973 9.449647 12.122916 10.524947 11.819803 42 H 9.272519 8.450224 10.385374 9.655813 10.560142 43 H 2.929261 4.299317 4.257654 5.299979 5.282681 44 H 9.813571 8.163236 10.525612 8.999708 10.154613 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282061 3.310863 0.000000 34 H 9.883835 2.593224 1.778189 0.000000 35 H 8.298848 3.058447 4.284844 4.731612 0.000000 36 H 10.024768 2.492393 4.744209 4.530224 1.775857 37 H 9.105255 2.474205 4.898337 4.856637 1.774408 38 H 8.657952 4.034870 2.573319 3.479222 3.482195 39 H 10.487642 4.308071 4.508497 4.616913 3.521162 40 H 13.918808 4.511518 6.141417 4.677858 6.460464 41 H 12.965167 5.798270 6.571215 6.156887 5.546325 42 H 11.840493 4.756675 3.631743 2.540474 6.742633 43 H 6.622556 5.156264 4.672209 5.294760 5.939030 44 H 11.140240 6.907515 4.774930 5.187967 7.120481 45 H 4.583585 6.827913 6.013240 7.077889 6.644969 46 H 4.597192 5.590520 4.285612 5.829696 3.961840 47 H 2.675919 8.947385 7.748323 9.090574 8.164296 48 H 2.675822 8.060452 6.520078 8.177895 6.189115 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816082 0.000000 39 H 3.154556 4.693010 2.392688 0.000000 40 H 4.968644 6.177926 6.022878 4.948371 0.000000 41 H 4.521345 6.287878 4.732909 2.493789 4.298143 42 H 6.245790 7.043023 4.521823 5.253168 4.320273 43 H 6.830255 5.623404 6.644925 8.319751 9.356391 44 H 7.183599 8.308032 3.707799 4.555669 6.826784 45 H 7.949617 6.654745 7.500753 9.294904 11.201945 46 H 5.632638 5.100854 4.220653 5.945054 9.441370 47 H 9.706922 8.492549 8.837194 10.725167 13.291803 48 H 7.933104 7.349372 6.311229 8.010059 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040932 0.000000 43 H 10.464140 7.607811 0.000000 44 H 5.538051 4.166698 9.360898 0.000000 45 H 11.637437 9.366129 2.295038 10.335567 0.000000 46 H 8.426601 7.829661 4.766106 7.324078 4.295010 47 H 13.175892 11.238868 4.714306 11.498436 2.454712 48 H 10.460546 10.016796 6.315909 8.906062 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833838 0.0627083 0.0596540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8542919071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8121774980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000625 -0.000003559 -0.000002320 2 9 0.000000369 -0.000002286 -0.000000520 3 9 -0.000000152 0.000002069 0.000000600 4 8 0.000000016 0.000001441 0.000000679 5 7 0.000000796 -0.000000918 0.000003388 6 7 0.000000286 -0.000000121 -0.000001906 7 7 0.000000076 0.000000825 0.000004378 8 7 -0.000000034 -0.000000762 0.000005868 9 7 -0.000000073 0.000002145 -0.000000787 10 6 -0.000000069 0.000000282 -0.000000001 11 6 0.000000037 -0.000000523 -0.000001661 12 6 0.000000101 -0.000001230 0.000001738 13 6 -0.000000075 0.000000688 -0.000000094 14 6 -0.000000245 0.000001162 -0.000003220 15 6 -0.000000049 -0.000001369 -0.000001726 16 6 -0.000000447 -0.000000718 0.000000191 17 6 -0.000000322 0.000002341 0.000000774 18 6 -0.000000035 -0.000001762 -0.000002073 19 6 0.000000606 -0.000000143 0.000000519 20 6 -0.000000637 0.000002929 0.000000776 21 6 0.000000099 -0.000001715 0.000004138 22 6 0.000000542 -0.000003278 -0.000002065 23 6 -0.000000591 0.000001709 -0.000000083 24 6 0.000000115 -0.000000719 -0.000001521 25 6 -0.000000014 0.000000548 0.000005666 26 6 0.000000427 -0.000001870 -0.000001862 27 6 -0.000000148 0.000000902 -0.000001097 28 6 0.000000329 -0.000001094 -0.000001677 29 6 -0.000000295 0.000001672 -0.000000648 30 6 -0.000000021 0.000000747 -0.000001324 31 6 -0.000000869 0.000001041 -0.000000429 32 1 0.000000250 -0.000001304 -0.000002293 33 1 0.000000319 -0.000001599 0.000001666 34 1 0.000000554 -0.000002626 0.000001097 35 1 -0.000000415 0.000002210 -0.000002805 36 1 -0.000000327 0.000001841 -0.000003046 37 1 -0.000000286 0.000000744 -0.000004453 38 1 -0.000000444 0.000001811 0.000001965 39 1 -0.000000568 0.000003430 0.000000824 40 1 0.000000093 -0.000001182 -0.000000220 41 1 -0.000000767 0.000004305 0.000000952 42 1 0.000000708 -0.000002868 0.000003794 43 1 0.000000711 -0.000004469 -0.000002370 44 1 -0.000000081 0.000001657 0.000006691 45 1 0.000000494 -0.000003086 -0.000002801 46 1 -0.000000285 0.000001637 -0.000000456 47 1 0.000000252 -0.000001857 -0.000002228 48 1 -0.000000550 0.000002925 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006691 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000110 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= 3.82D-11 DEPred=-1.65D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.51420936D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29467 0.70533 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 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 -0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 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2.07781 -0.00000 -0.00000 0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 -0.00000 0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 -0.00000 0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 A85 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13876 0.00000 0.00000 -0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 -0.00000 -0.00000 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D115 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 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 0.000020 0.000004 NO Predicted change in Energy=-3.728172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700272 2.596324 2 9 0 -3.549655 -1.001978 1.765922 3 9 0 -6.991694 -0.957379 -1.399714 4 8 0 -0.814819 0.237181 -1.265051 5 7 0 -2.120113 2.019280 0.700910 6 7 0 1.556024 -1.052313 0.249752 7 7 0 -1.849551 2.725928 -0.421304 8 7 0 -3.659715 3.572216 0.623202 9 7 0 8.633998 0.988754 -1.670945 10 6 0 -1.514326 -0.222075 -0.134170 11 6 0 -0.878579 -1.580384 0.289262 12 6 0 -1.368057 0.817739 1.004602 13 6 0 -2.998794 -0.433056 -0.467718 14 6 0 -0.819055 -2.561672 -0.885894 15 6 0 0.489750 -1.407736 0.898000 16 6 0 -3.943011 -0.807265 0.486963 17 6 0 -3.470924 -0.246545 -1.766915 18 6 0 2.659372 -0.983852 1.074636 19 6 0 -5.286035 -0.989783 0.207531 20 6 0 -4.810018 -0.418987 -2.100415 21 6 0 -3.204845 2.529838 1.300457 22 6 0 2.418026 -1.299652 2.383133 23 6 0 -5.695237 -0.787709 -1.101133 24 6 0 3.954497 -0.573911 0.498165 25 6 0 -2.799928 3.644694 -0.422059 26 6 0 5.152639 -0.726746 1.207150 27 6 0 3.991152 -0.017067 -0.786135 28 6 0 6.358199 -0.324456 0.655383 29 6 0 5.191287 0.386726 -1.349525 30 6 0 6.380420 0.235367 -0.627543 31 6 0 7.626712 0.651730 -1.204666 32 1 0 -1.529842 -1.997149 1.062292 33 1 0 -0.314034 1.082047 1.108769 34 1 0 -1.736524 0.429527 1.952981 35 1 0 -0.160765 -2.178921 -1.666570 36 1 0 -1.815331 -2.714740 -1.307432 37 1 0 -0.436292 -3.526744 -0.545864 38 1 0 -1.013366 1.183845 -1.365609 39 1 0 -2.758276 0.035188 -2.532154 40 1 0 -5.982865 -1.277168 0.984396 41 1 0 -5.163862 -0.271764 -3.113461 42 1 0 -3.614350 2.120784 2.212640 43 1 0 3.102976 -1.306422 3.217974 44 1 0 -2.867366 4.390600 -1.200762 45 1 0 5.153027 -1.174191 2.194767 46 1 0 3.064970 0.097391 -1.336552 47 1 0 7.281102 -0.447598 1.210407 48 1 0 5.211037 0.819517 -2.343254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447661 0.000000 3 F 8.755878 4.676631 0.000000 4 O 4.599508 4.266339 6.292765 0.000000 5 N 5.073824 3.507969 6.083208 2.957139 0.000000 6 N 2.560102 5.326281 8.705931 3.094887 4.811675 7 N 5.960376 4.644523 6.400443 2.824259 1.353483 8 N 7.159498 4.716055 5.975910 4.772986 2.188155 9 N 9.347888 12.814698 15.748754 9.487348 11.060678 10 C 3.850946 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106401 6.372672 2.392383 3.829940 12 C 3.663071 2.941147 6.368443 2.407166 1.449661 13 C 5.014987 2.369867 4.133616 2.419650 2.855122 14 C 3.920813 4.113509 6.398378 2.824422 5.019544 15 C 1.744963 4.151473 7.839281 3.014373 4.312154 16 C 5.234446 1.352176 3.588391 3.734435 3.370177 17 C 6.251616 3.613560 3.610532 2.746043 3.612315 18 C 2.534283 6.247417 9.963241 4.362919 5.657026 19 C 6.542911 2.333184 2.343834 4.864741 4.395560 20 C 7.400453 4.108158 2.353839 4.134006 4.585647 21 C 5.943229 3.579005 5.813074 4.189311 1.340436 22 C 1.715500 6.006894 10.147409 5.111007 5.868551 23 C 7.498069 3.587400 1.341171 4.989563 4.889587 24 C 3.981524 7.622516 11.116118 5.149095 6.608073 25 C 7.097768 5.190464 6.301253 4.032671 2.089301 26 C 4.705409 8.724557 12.423113 6.530811 7.790369 27 C 4.969008 8.021646 11.040089 4.836461 6.611019 28 C 6.079409 9.992892 13.521969 7.446858 8.796416 29 C 6.287237 9.382888 12.257005 6.008561 7.766987 30 C 6.759308 10.289125 13.447391 7.223426 8.786705 31 C 8.190312 11.682051 14.707993 8.451920 10.025069 32 H 2.775148 2.359048 6.080660 3.304545 4.075625 33 H 3.333991 3.904390 7.419090 2.568970 2.075254 34 H 3.346752 2.317680 6.385991 3.352949 2.059645 35 H 4.388154 4.965056 6.944420 2.535065 5.202778 36 H 4.787436 3.922619 5.467319 3.117155 5.151434 37 H 3.827425 4.627293 7.092531 3.850669 5.928582 38 H 5.212753 4.584438 6.350308 0.972474 2.488642 39 H 6.458869 4.491709 4.493266 2.328814 3.846632 40 H 6.949291 2.570413 2.608444 5.836263 5.086039 41 H 8.353296 5.191075 2.597685 4.752875 5.390985 42 H 5.823614 3.155216 5.825002 4.845583 2.127998 43 H 2.452358 6.816057 11.106180 6.150556 6.684052 44 H 8.043680 6.192466 6.756519 4.633354 3.130160 45 H 4.439002 8.714944 12.667342 7.041130 8.082601 46 H 4.898492 7.388317 10.112024 3.882965 5.893216 47 H 6.779918 10.859155 14.518448 8.493572 9.732827 48 H 7.108313 9.846466 12.367468 6.149193 8.028208 6 7 8 9 10 6 N 0.000000 7 N 5.130630 0.000000 8 N 6.980664 2.254748 0.000000 9 N 7.612671 10.699728 12.769995 0.000000 10 C 3.203707 2.980863 4.424133 10.335196 0.000000 11 C 2.491528 4.471243 5.864770 10.046492 1.558355 12 C 3.552062 2.430273 3.603374 10.355140 1.549003 13 C 4.652377 3.361858 4.203466 11.780966 1.536038 14 C 3.034610 5.407077 6.926132 10.128280 2.553861 15 C 1.297494 4.929510 6.487950 8.869691 2.547055 16 C 5.509602 4.206064 4.390748 12.886560 2.574251 17 C 5.475986 3.643503 4.509017 12.168169 2.548477 18 C 1.379310 6.027494 7.803359 6.864806 4.411493 19 C 6.842475 5.100133 4.861022 14.184872 3.864185 20 C 6.815489 4.634034 4.966990 13.524340 3.842718 21 C 6.049931 2.199939 1.323682 12.302942 3.533983 22 C 2.314204 6.502490 7.985699 7.765995 4.791803 23 C 7.380765 5.253295 5.111323 14.450172 4.328392 24 C 2.458302 6.739535 8.670769 5.389313 5.516490 25 C 6.441081 1.321873 1.355381 11.804592 4.085041 26 C 3.736073 7.975179 9.822405 4.831795 6.819256 27 C 2.841591 6.463044 8.567669 4.832245 5.547735 28 C 4.873930 8.822202 10.749125 3.509357 7.912681 29 C 4.224175 7.477089 9.611412 3.509703 6.842000 30 C 5.069769 8.601037 10.653789 2.595168 7.923363 31 C 6.470884 9.732190 11.800584 1.160012 9.244894 32 H 3.327988 4.960919 5.978878 10.940286 2.140712 33 H 2.964881 2.720529 4.198845 9.370314 2.164794 34 H 3.992206 3.305066 3.917075 10.999696 2.197761 35 H 2.808719 5.334813 7.110646 9.347837 2.830128 36 H 4.068724 5.512464 6.830440 11.092181 2.771376 37 H 3.274926 6.411609 7.883680 10.194395 3.500355 38 H 3.769823 1.992219 4.082015 9.654166 1.934946 39 H 5.247365 3.538580 4.824876 11.464505 2.713655 40 H 7.577935 5.923263 5.389250 15.027905 4.725701 41 H 7.554954 5.217137 5.567880 13.930209 4.711450 42 H 6.376068 3.227751 2.152911 12.899061 3.925126 43 H 3.356780 7.350626 8.733151 7.730561 5.807938 44 H 7.162100 2.101104 2.150446 12.003125 4.923933 45 H 4.091011 8.431539 10.132257 5.633758 7.126294 46 H 2.472872 5.647956 7.818979 5.649816 4.745285 47 H 5.836528 9.803192 11.670699 3.492224 8.900467 48 H 4.856598 7.561759 9.750254 3.492464 7.155101 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836898 4.492093 17 C 3.567526 3.638139 1.394850 3.628832 4.912950 18 C 3.672840 4.412575 5.890422 4.293325 2.217687 19 C 4.447601 4.387825 2.448954 4.860074 5.831906 20 C 4.745062 4.797679 2.438531 4.689771 6.168928 21 C 4.829902 2.528359 3.456536 6.032877 5.414471 22 C 3.915445 4.551716 6.182255 4.770526 2.436298 23 C 5.075601 5.073073 2.792453 5.193305 6.529550 24 C 4.941179 5.524740 7.021469 5.352907 3.586028 25 C 5.612397 3.475240 4.082852 6.531308 6.171838 26 C 6.160097 6.704173 8.326902 6.588544 4.722483 27 C 5.226348 5.711809 7.009549 5.442706 4.126752 28 C 7.354070 7.818030 9.424779 7.674219 5.972524 29 C 6.587747 6.982312 8.278107 6.710604 5.511434 30 C 7.538603 7.939896 9.404360 7.728040 6.302940 31 C 8.919311 9.263601 10.706131 9.042043 7.720027 32 H 1.093349 2.820123 2.635363 2.149263 2.110249 33 H 2.842330 1.091639 3.462483 4.184545 2.624788 34 H 2.746592 1.088989 2.863067 4.224716 3.073241 35 H 2.167667 4.191979 3.541144 1.090550 2.755888 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726260 38 H 3.224551 2.424405 2.713394 3.781109 3.754941 39 H 3.755492 3.879915 2.130492 3.635166 4.939399 40 H 5.160318 5.068086 3.424301 5.640290 6.474508 41 H 5.626248 5.705576 3.422498 5.392874 7.024641 42 H 4.988234 2.864108 3.753043 6.272160 5.569773 43 H 4.950271 5.422288 7.181830 5.813751 3.495925 44 H 6.467465 4.458351 4.880808 7.254572 7.021092 45 H 6.338471 6.921620 8.607572 6.861584 4.845854 46 H 4.583642 5.064744 6.148616 4.728568 3.726981 47 H 8.289277 8.743649 10.415978 8.629967 6.865998 48 H 7.055004 7.381912 8.513983 7.065291 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796953 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390730 8.135835 2.424668 0.000000 21 C 3.513249 4.145826 6.840033 4.232443 4.778921 22 C 6.655877 7.280911 1.367531 8.011355 8.551164 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900963 7.770112 1.475710 9.254450 9.142940 25 C 4.685393 4.171405 7.312147 5.296744 4.834341 26 C 9.124473 9.134632 2.509989 10.489725 10.501868 27 C 8.074412 7.529752 2.484105 9.380817 8.907832 28 C 10.313893 10.123500 3.780463 11.671821 11.503583 29 C 9.393280 8.695352 3.763726 10.681454 10.061765 30 C 10.435633 9.928715 4.269673 11.760293 11.305903 31 C 11.783411 11.148119 5.704806 13.093047 12.514833 32 H 2.751402 3.851860 4.310038 3.981757 4.822123 33 H 4.138312 4.472212 3.620807 5.461273 5.724146 34 H 2.923602 4.159668 4.700322 4.202388 5.157166 35 H 4.563391 3.834228 4.110422 5.585221 4.990105 36 H 3.374217 3.007341 5.356601 4.161295 3.855834 37 H 4.556247 4.632458 4.321511 5.524834 5.586078 38 H 3.997420 2.871699 4.913523 5.045308 4.186118 39 H 3.350879 1.082974 6.587737 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902259 3.399921 1.083116 42 H 3.414594 4.632675 7.091784 4.060865 5.146116 43 H 7.573210 8.317970 2.212404 8.918437 9.575400 44 H 5.569850 4.710406 8.037848 6.064798 5.264542 45 H 9.262243 9.535617 2.740299 10.628129 10.875716 46 H 7.297631 6.559072 2.673467 8.561859 7.928781 47 H 11.253153 11.158447 4.654718 12.618742 12.536250 48 H 9.718701 8.766134 4.630887 10.953017 10.100218 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793309 8.844615 0.000000 24 C 7.844304 2.537823 9.783702 0.000000 25 C 2.091393 7.716392 5.337617 8.016589 0.000000 26 C 8.970037 3.031380 11.090910 1.400558 9.219931 27 C 7.913467 3.763510 9.722100 1.400302 7.723976 28 C 10.000745 4.411473 12.189555 2.421720 10.039238 29 C 9.061477 4.946472 10.952506 2.422072 8.679520 30 C 10.042862 5.207784 12.128168 2.794146 9.795127 31 C 11.274997 6.618958 13.399889 4.229302 10.875896 32 H 4.832801 4.220993 4.847026 5.694016 5.970495 33 H 3.238770 3.841958 6.110401 4.619024 3.884619 34 H 2.644440 4.520550 5.145938 5.959118 4.136296 35 H 6.343665 4.880919 5.734594 4.919097 6.513715 36 H 6.019753 5.791723 4.337012 6.413598 6.495823 37 H 6.910570 4.656833 5.955429 5.393352 7.551929 38 H 3.704347 5.656437 5.086933 5.589546 3.184002 39 H 4.594737 7.261952 3.369083 7.390207 4.181240 40 H 4.723408 8.516568 2.161418 9.974074 6.027764 41 H 5.582956 9.420941 2.144300 9.812217 5.307586 42 H 1.080323 6.936715 4.875502 8.215123 3.150750 43 H 7.627736 1.079889 9.814901 2.942621 8.521013 44 H 3.135670 8.553283 5.900989 8.606424 1.080418 45 H 9.185513 2.744349 11.344477 2.162237 9.660172 46 H 7.223655 4.025708 8.807954 2.146646 6.914961 47 H 10.900840 5.074524 13.185001 3.404342 11.001771 48 H 9.328928 5.884771 11.093820 3.405026 8.709085 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149697 8.073702 7.528166 8.391180 33 H 5.758985 4.830459 6.833922 6.069204 6.967593 34 H 7.025225 6.364626 8.232665 7.674825 8.519482 35 H 6.212837 4.763107 7.164314 5.943696 7.049501 36 H 7.669931 6.423739 8.739146 7.662477 8.737031 37 H 6.492241 5.654893 7.606757 6.901504 7.786380 38 H 6.949033 5.179110 7.790978 6.255667 7.490822 39 H 8.783251 6.971806 9.664359 8.044733 9.337204 40 H 11.151324 10.208018 12.382155 11.535918 12.559336 41 H 11.193966 9.449635 12.122906 10.524932 11.819789 42 H 9.272514 8.450249 10.385373 9.655839 10.560154 43 H 2.929258 4.299323 4.257653 5.299985 5.282684 44 H 9.813549 8.163254 10.525591 8.999724 10.154609 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282065 3.310860 0.000000 34 H 9.883840 2.593221 1.778188 0.000000 35 H 8.298839 3.058448 4.284847 4.731613 0.000000 36 H 10.024761 2.492395 4.744208 4.530222 1.775857 37 H 9.105256 2.474203 4.898338 4.856636 1.774408 38 H 8.657944 4.034870 2.573320 3.479223 3.482198 39 H 10.487627 4.308072 4.508498 4.616916 3.521161 40 H 13.918808 4.511524 6.141418 4.677860 6.460466 41 H 12.965150 5.798273 6.571215 6.156889 5.546325 42 H 11.840506 4.756664 3.631748 2.540474 6.742625 43 H 6.622559 5.156265 4.672203 5.294759 5.939026 44 H 11.140235 6.907512 4.774931 5.187967 7.120483 45 H 4.583585 6.827920 6.013215 7.077873 6.644983 46 H 4.597192 5.590514 4.285651 5.829724 3.961802 47 H 2.675919 8.947390 7.748305 9.090563 8.164304 48 H 2.675822 8.060446 6.520107 8.177917 6.189086 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154551 4.693007 2.392687 0.000000 40 H 4.968644 6.177925 6.022876 4.948371 0.000000 41 H 4.521342 6.287875 4.732906 2.493789 4.298143 42 H 6.245772 7.043010 4.521818 5.253156 4.320246 43 H 6.830256 5.623409 6.644918 8.319745 9.356400 44 H 7.183593 8.308030 3.707798 4.555669 6.826775 45 H 7.949635 6.654777 7.500734 9.294896 11.201950 46 H 5.632607 5.100821 4.220670 5.945042 9.441373 47 H 9.706932 8.492573 8.837175 10.725155 13.291805 48 H 7.933079 7.349348 6.311237 8.010044 11.864770 41 42 43 44 45 41 H 0.000000 42 H 6.040913 0.000000 43 H 10.464138 7.607818 0.000000 44 H 5.538046 4.166698 9.360890 0.000000 45 H 11.637434 9.366113 2.295027 10.335532 0.000000 46 H 8.426587 7.829700 4.766113 7.324117 4.295010 47 H 13.175883 11.238859 4.714302 11.498404 2.454711 48 H 10.460528 10.016832 6.315916 8.906094 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833840 0.0627083 0.0596540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8548001294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8126856799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2660 3. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000564 -0.000003573 -0.000002356 2 9 0.000000396 -0.000002294 -0.000000457 3 9 -0.000000240 0.000002072 0.000000546 4 8 -0.000000183 0.000001582 0.000000624 5 7 0.000000542 -0.000000850 0.000003152 6 7 0.000000330 -0.000000268 -0.000001754 7 7 -0.000000075 0.000000697 0.000004256 8 7 0.000000159 -0.000000694 0.000005843 9 7 -0.000000157 0.000002070 -0.000000715 10 6 0.000000026 0.000000246 0.000000117 11 6 0.000000065 -0.000000446 -0.000001777 12 6 0.000000194 -0.000001310 0.000001619 13 6 0.000000008 0.000000693 0.000000191 14 6 -0.000000261 0.000001144 -0.000003166 15 6 -0.000000087 -0.000001349 -0.000001705 16 6 -0.000000174 -0.000000685 0.000000247 17 6 -0.000000503 0.000002422 0.000000491 18 6 0.000000322 -0.000001598 -0.000001869 19 6 0.000000176 -0.000000136 0.000000119 20 6 -0.000000615 0.000002907 0.000000773 21 6 0.000000165 -0.000001664 0.000004304 22 6 0.000000544 -0.000003258 -0.000002328 23 6 -0.000000339 0.000001654 0.000000233 24 6 0.000000032 -0.000000818 -0.000001558 25 6 0.000000151 0.000000424 0.000005705 26 6 0.000000179 -0.000001845 -0.000002089 27 6 -0.000000136 0.000000877 -0.000000808 28 6 0.000000244 -0.000001119 -0.000001829 29 6 -0.000000289 0.000001684 -0.000000580 30 6 0.000000011 0.000000715 -0.000001238 31 6 -0.000000718 0.000001160 -0.000000575 32 1 0.000000194 -0.000001381 -0.000002209 33 1 0.000000321 -0.000001549 0.000001651 34 1 0.000000489 -0.000002644 0.000001148 35 1 -0.000000433 0.000002219 -0.000002785 36 1 -0.000000383 0.000001800 -0.000003082 37 1 -0.000000250 0.000000729 -0.000004487 38 1 -0.000000352 0.000001868 0.000001969 39 1 -0.000000549 0.000003451 0.000000814 40 1 0.000000184 -0.000001176 -0.000000189 41 1 -0.000000726 0.000004301 0.000001001 42 1 0.000000625 -0.000002900 0.000003866 43 1 0.000000716 -0.000004458 -0.000002371 44 1 -0.000000140 0.000001669 0.000006700 45 1 0.000000523 -0.000003166 -0.000002746 46 1 -0.000000295 0.000001718 -0.000000466 47 1 0.000000284 -0.000001921 -0.000002239 48 1 -0.000000543 0.000003000 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 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= -4.64D-11 DEPred=-3.73D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.20910911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59075 0.40925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 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 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.555971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.700282 2.596325 2 9 0 -3.549655 -1.001971 1.765926 3 9 0 -6.991697 -0.957370 -1.399706 4 8 0 -0.814819 0.237169 -1.265055 5 7 0 -2.120103 2.019279 0.700901 6 7 0 1.556022 -1.052319 0.249753 7 7 0 -1.849536 2.725924 -0.421313 8 7 0 -3.659698 3.572221 0.623188 9 7 0 8.633987 0.988781 -1.670940 10 6 0 -1.514325 -0.222082 -0.134172 11 6 0 -0.878581 -1.580391 0.289264 12 6 0 -1.368053 0.817736 1.004597 13 6 0 -2.998794 -0.433059 -0.467717 14 6 0 -0.819060 -2.561682 -0.885889 15 6 0 0.489749 -1.407744 0.898001 16 6 0 -3.943012 -0.807261 0.486966 17 6 0 -3.470925 -0.246551 -1.766914 18 6 0 2.659369 -0.983858 1.074637 19 6 0 -5.286036 -0.989775 0.207537 20 6 0 -4.810020 -0.418990 -2.100412 21 6 0 -3.204834 2.529842 1.300446 22 6 0 2.418025 -1.299661 2.383133 23 6 0 -5.695239 -0.787705 -1.101127 24 6 0 3.954493 -0.573911 0.498166 25 6 0 -2.799908 3.644695 -0.422071 26 6 0 5.152637 -0.726761 1.207143 27 6 0 3.991143 -0.017046 -0.786125 28 6 0 6.358196 -0.324464 0.655377 29 6 0 5.191277 0.386753 -1.349514 30 6 0 6.380412 0.235380 -0.627539 31 6 0 7.626703 0.651750 -1.204661 32 1 0 -1.529845 -1.997152 1.062296 33 1 0 -0.314028 1.082040 1.108764 34 1 0 -1.736521 0.429527 1.952976 35 1 0 -0.160770 -2.178934 -1.666567 36 1 0 -1.815336 -2.714749 -1.307426 37 1 0 -0.436298 -3.526754 -0.545858 38 1 0 -1.013360 1.183834 -1.365614 39 1 0 -2.758276 0.035176 -2.532155 40 1 0 -5.982866 -1.277155 0.984404 41 1 0 -5.163865 -0.271769 -3.113458 42 1 0 -3.614343 2.120792 2.212629 43 1 0 3.102976 -1.306429 3.217973 44 1 0 -2.867341 4.390600 -1.200775 45 1 0 5.153029 -1.174223 2.194752 46 1 0 3.064959 0.097423 -1.336535 47 1 0 7.281102 -0.447618 1.210395 48 1 0 5.211023 0.819562 -2.343236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447662 0.000000 3 F 8.755879 4.676631 0.000000 4 O 4.599511 4.266339 6.292764 0.000000 5 N 5.073828 3.507969 6.083208 2.957139 0.000000 6 N 2.560102 5.326279 8.705931 3.094884 4.811667 7 N 5.960379 4.644525 6.400447 2.824259 1.353484 8 N 7.159502 4.716057 5.975912 4.772984 2.188155 9 N 9.347887 12.814690 15.748749 9.487339 11.060652 10 C 3.850949 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106402 6.372673 2.392383 3.829940 12 C 3.663075 2.941146 6.368442 2.407166 1.449661 13 C 5.014988 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113511 6.398381 2.824421 5.019544 15 C 1.744963 4.151473 7.839281 3.014374 4.312152 16 C 5.234447 1.352176 3.588391 3.734435 3.370176 17 C 6.251618 3.613561 3.610532 2.746043 3.612315 18 C 2.534283 6.247415 9.963240 4.362917 5.657019 19 C 6.542912 2.333184 2.343834 4.864741 4.395560 20 C 7.400454 4.108158 2.353839 4.134005 4.585647 21 C 5.943234 3.579005 5.813072 4.189310 1.340436 22 C 1.715501 6.006893 10.147409 5.111008 5.868550 23 C 7.498069 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622512 11.116116 5.149091 6.608060 25 C 7.097772 5.190468 6.301259 4.032671 2.089301 26 C 4.705409 8.724555 12.423112 6.530809 7.790364 27 C 4.969007 8.021638 11.040085 4.836452 6.610991 28 C 6.079410 9.992889 13.521967 7.446854 8.796406 29 C 6.287236 9.382878 12.257000 6.008551 7.766957 30 C 6.759307 10.289118 13.447387 7.223419 8.786684 31 C 8.190311 11.682044 14.707988 8.451911 10.025045 32 H 2.775148 2.359049 6.080660 3.304545 4.075626 33 H 3.333994 3.904388 7.419089 2.568972 2.075254 34 H 3.346757 2.317677 6.385988 3.352949 2.059645 35 H 4.388152 4.965057 6.944423 2.535064 5.202777 36 H 4.787434 3.922622 5.467322 3.117154 5.151435 37 H 3.827422 4.627296 7.092535 3.850668 5.928582 38 H 5.212755 4.584439 6.350310 0.972474 2.488641 39 H 6.458870 4.491710 4.493266 2.328813 3.846632 40 H 6.949292 2.570412 2.608445 5.836262 5.086038 41 H 8.353297 5.191075 2.597684 4.752874 5.390985 42 H 5.823621 3.155214 5.824995 4.845581 2.127998 43 H 2.452359 6.816056 11.106180 6.150557 6.684051 44 H 8.043683 6.192471 6.756528 4.633354 3.130160 45 H 4.439003 8.714945 12.667341 7.041130 8.082605 46 H 4.898490 7.388305 10.112019 3.882952 5.893178 47 H 6.779918 10.859153 14.518446 8.493569 9.732822 48 H 7.108312 9.846454 12.367462 6.149180 8.028169 6 7 8 9 10 6 N 0.000000 7 N 5.130620 0.000000 8 N 6.980656 2.254748 0.000000 9 N 7.612670 10.699696 12.769961 0.000000 10 C 3.203704 2.980864 4.424133 10.335187 0.000000 11 C 2.491528 4.471243 5.864770 10.046492 1.558355 12 C 3.552056 2.430273 3.603374 10.355122 1.549003 13 C 4.652375 3.361862 4.203467 11.780959 1.536038 14 C 3.034612 5.407078 6.926133 10.128287 2.553860 15 C 1.297494 4.929508 6.487949 8.869691 2.547054 16 C 5.509600 4.206068 4.390750 12.886552 2.574251 17 C 5.475984 3.643508 4.509019 12.168162 2.548477 18 C 1.379310 6.027485 7.803350 6.864805 4.411490 19 C 6.842474 5.100137 4.861024 14.184866 3.864185 20 C 6.815488 4.634039 4.966992 13.524334 3.842718 21 C 6.049924 2.199939 1.323682 12.302914 3.533983 22 C 2.314204 6.502486 7.985698 7.765994 4.791803 23 C 7.380764 5.253300 5.111325 14.450166 4.328391 24 C 2.458302 6.739518 8.670753 5.389313 5.516485 25 C 6.441072 1.321873 1.355381 11.804555 4.085042 26 C 3.736071 7.975170 9.822398 4.831795 6.819253 27 C 2.841593 6.463011 8.567636 4.832245 5.547726 28 C 4.873929 8.822187 10.749111 3.509357 7.912677 29 C 4.224176 7.477053 9.611374 3.509702 6.841990 30 C 5.069769 8.601011 10.653762 2.595168 7.923355 31 C 6.470884 9.732160 11.800552 1.160012 9.244886 32 H 3.327988 4.960921 5.978880 10.940286 2.140712 33 H 2.964873 2.720528 4.198845 9.370295 2.164795 34 H 3.992202 3.305066 3.917075 10.999681 2.197761 35 H 2.808722 5.334812 7.110645 9.347844 2.830127 36 H 4.068726 5.512466 6.830442 11.092188 2.771376 37 H 3.274930 6.411609 7.883681 10.194408 3.500355 38 H 3.769816 1.992218 4.082013 9.654149 1.934946 39 H 5.247364 3.538585 4.824877 11.464499 2.713654 40 H 7.577934 5.923267 5.389252 15.027898 4.725701 41 H 7.554953 5.217143 5.567881 13.930204 4.711450 42 H 6.376063 3.227751 2.152911 12.899037 3.925125 43 H 3.356780 7.350622 8.733149 7.730560 5.807938 44 H 7.162090 2.101104 2.150446 12.003083 4.923935 45 H 4.091008 8.431540 10.132261 5.633758 7.126294 46 H 2.472875 5.647912 7.818936 5.649816 4.745272 47 H 5.836526 9.803183 11.670691 3.492224 8.900464 48 H 4.856600 7.561713 9.750205 3.492464 7.155088 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528144 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088522 1.393913 3.836900 4.492092 17 C 3.567527 3.638139 1.394850 3.628833 4.912950 18 C 3.672840 4.412570 5.890420 4.293327 2.217687 19 C 4.447602 4.387824 2.448954 4.860077 5.831906 20 C 4.745063 4.797678 2.438531 4.689772 6.168928 21 C 4.829902 2.528359 3.456535 6.032877 5.414470 22 C 3.915445 4.551715 6.182255 4.770526 2.436298 23 C 5.075601 5.073071 2.792453 5.193308 6.529551 24 C 4.941179 5.524730 7.021465 5.352910 3.586028 25 C 5.612398 3.475240 4.082856 6.531309 6.171837 26 C 6.160096 6.704170 8.326900 6.588542 4.722482 27 C 5.226348 5.711788 7.009542 5.442718 4.126752 28 C 7.354069 7.818023 9.424776 7.674219 5.972523 29 C 6.587748 6.982291 8.278099 6.710616 5.511434 30 C 7.538603 7.939881 9.404354 7.728046 6.302940 31 C 8.919311 9.263584 10.706124 9.042050 7.720027 32 H 1.093349 2.820124 2.635363 2.149263 2.110249 33 H 2.842330 1.091639 3.462483 4.184544 2.624786 34 H 2.746592 1.088989 2.863065 4.224716 3.073241 35 H 2.167667 4.191978 3.541145 1.090550 2.755888 36 H 2.171105 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224551 2.424404 2.713395 3.781109 3.754939 39 H 3.755491 3.879914 2.130492 3.635165 4.939398 40 H 5.160319 5.068084 3.424301 5.640293 6.474508 41 H 5.626248 5.705575 3.422498 5.392875 7.024642 42 H 4.988234 2.864108 3.753040 6.272160 5.569774 43 H 4.950271 5.422288 7.181830 5.813752 3.495925 44 H 6.467466 4.458351 4.880814 7.254574 7.021090 45 H 6.338468 6.921624 8.607572 6.861577 4.845852 46 H 4.583644 5.064716 6.148607 4.728586 3.726981 47 H 8.289275 8.743646 10.415975 8.629965 6.865997 48 H 7.055005 7.381885 8.513973 7.065307 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630836 6.796951 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390730 8.135834 2.424668 0.000000 21 C 3.513248 4.145825 6.840026 4.232441 4.778919 22 C 6.655877 7.280911 1.367531 8.011355 8.551164 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900959 7.770109 1.475710 9.254447 9.142937 25 C 4.685397 4.171410 7.312137 5.296749 4.834347 26 C 9.124471 9.134629 2.509989 10.489723 10.501866 27 C 8.074405 7.529747 2.484105 9.380811 8.907827 28 C 10.313890 10.123497 3.780462 11.671818 11.503580 29 C 9.393272 8.695346 3.763726 10.681448 10.061760 30 C 10.435627 9.928710 4.269673 11.760288 11.305898 31 C 11.783404 11.148113 5.704806 13.093041 12.514828 32 H 2.751403 3.851860 4.310039 3.981758 4.822123 33 H 4.138311 4.472212 3.620799 5.461272 5.724146 34 H 2.923599 4.159667 4.700318 4.202384 5.157164 35 H 4.563392 3.834228 4.110425 5.585224 4.990106 36 H 3.374220 3.007342 5.356603 4.161299 3.855836 37 H 4.556250 4.632459 4.321514 5.524837 5.586080 38 H 3.997421 2.871702 4.913518 5.045309 4.186120 39 H 3.350879 1.082974 6.587736 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410001 41 H 3.839308 2.163298 8.902258 3.399921 1.083116 42 H 3.414590 4.632671 7.091780 4.060859 5.146111 43 H 7.573210 8.317970 2.212404 8.918437 9.575400 44 H 5.569856 4.710414 8.037837 6.064806 5.264552 45 H 9.262244 9.535616 2.740299 10.628129 10.875715 46 H 7.297621 6.559065 2.673466 8.561851 7.928776 47 H 11.253152 11.158445 4.654717 12.618741 12.536247 48 H 9.718691 8.766126 4.630886 10.953008 10.100212 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793306 8.844615 0.000000 24 C 7.844291 2.537823 9.783699 0.000000 25 C 2.091393 7.716389 5.337623 8.016571 0.000000 26 C 8.970033 3.031381 11.090908 1.400557 9.219921 27 C 7.913438 3.763508 9.722095 1.400302 7.723941 28 C 10.000736 4.411473 12.189552 2.421720 10.039222 29 C 9.061445 4.946470 10.952500 2.422072 8.679480 30 C 10.042840 5.207784 12.128163 2.794146 9.795097 31 C 11.274971 6.618957 13.399883 4.229301 10.875862 32 H 4.832803 4.220993 4.847027 5.694016 5.970498 33 H 3.238770 3.841956 6.110401 4.619012 3.884618 34 H 2.644440 4.520551 5.145935 5.959111 4.136296 35 H 6.343664 4.880919 5.734596 4.919101 6.513715 36 H 6.019754 5.791722 4.337015 6.413601 6.495826 37 H 6.910571 4.656833 5.955432 5.393358 7.551931 38 H 3.704345 5.656435 5.086935 5.589536 3.184001 39 H 4.594736 7.261952 3.369083 7.390204 4.181245 40 H 4.723407 8.516567 2.161419 9.974070 6.027769 41 H 5.582954 9.420941 2.144300 9.812216 5.307593 42 H 1.080323 6.936717 4.875496 8.215113 3.150750 43 H 7.627736 1.079889 9.814901 2.942620 8.521009 44 H 3.135670 8.553278 5.900998 8.606405 1.080418 45 H 9.185519 2.744352 11.344476 2.162237 9.660173 46 H 7.223617 4.025705 8.807947 2.146646 6.914915 47 H 10.900836 5.074525 13.184999 3.404342 11.001761 48 H 9.328886 5.884769 11.093813 3.405026 8.709034 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149698 8.073701 7.528167 8.391181 33 H 5.758982 4.830434 6.833914 6.069179 6.967576 34 H 7.025224 6.364608 8.232661 7.674806 8.519470 35 H 6.212835 4.763120 7.164314 5.943709 7.049507 36 H 7.669929 6.423749 8.739146 7.662487 8.737036 37 H 6.492240 5.654910 7.606758 6.901522 7.786390 38 H 6.949027 5.179090 7.790970 6.255647 7.490807 39 H 8.783249 6.971801 9.664355 8.044728 9.337199 40 H 11.151322 10.208012 12.382152 11.535910 12.559330 41 H 11.193964 9.449632 12.122903 10.524928 11.819786 42 H 9.272513 8.450225 10.385367 9.655811 10.560136 43 H 2.929260 4.299320 4.257653 5.299982 5.282682 44 H 9.813537 8.163216 10.525572 8.999680 10.154575 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282046 3.310860 0.000000 34 H 9.883826 2.593222 1.778189 0.000000 35 H 8.298847 3.058448 4.284846 4.731612 0.000000 36 H 10.024768 2.492395 4.744208 4.530222 1.775857 37 H 9.105268 2.474204 4.898337 4.856636 1.774408 38 H 8.657927 4.034870 2.573320 3.479222 3.482197 39 H 10.487621 4.308071 4.508499 4.616914 3.521160 40 H 13.918802 4.511525 6.141416 4.677856 6.460469 41 H 12.965146 5.798273 6.571216 6.156887 5.546327 42 H 11.840484 4.756665 3.631749 2.540475 6.742624 43 H 6.622557 5.156265 4.672201 5.294761 5.939026 44 H 11.140196 6.907515 4.774930 5.187967 7.120483 45 H 4.583585 6.827919 6.013219 7.077879 6.644975 46 H 4.597192 5.590515 4.285617 5.829699 3.961824 47 H 2.675919 8.947389 7.748302 9.090563 8.164301 48 H 2.675822 8.060448 6.520076 8.177893 6.189104 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816082 0.000000 39 H 3.154550 4.693006 2.392690 0.000000 40 H 4.968648 6.177930 6.022876 4.948371 0.000000 41 H 4.521344 6.287876 4.732909 2.493789 4.298143 42 H 6.245772 7.043010 4.521816 5.253153 4.320240 43 H 6.830256 5.623409 6.644916 8.319745 9.356399 44 H 7.183598 8.308032 3.707798 4.555676 6.826782 45 H 7.949628 6.654767 7.500734 9.294894 11.201951 46 H 5.632623 5.100847 4.220643 5.945036 9.441365 47 H 9.706930 8.492571 8.837169 10.725152 13.291804 48 H 7.933093 7.349372 6.311211 8.010036 11.864761 41 42 43 44 45 41 H 0.000000 42 H 6.040907 0.000000 43 H 10.464139 7.607821 0.000000 44 H 5.538056 4.166698 9.360885 0.000000 45 H 11.637432 9.366123 2.295034 10.335532 0.000000 46 H 8.426583 7.829666 4.766109 7.324069 4.295010 47 H 13.175880 11.238858 4.714305 11.498391 2.454712 48 H 10.460523 10.016795 6.315912 8.906037 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8552220943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8131076407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2866 1259. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000661 -0.000003590 -0.000002347 2 9 0.000000373 -0.000002292 -0.000000488 3 9 -0.000000261 0.000002050 0.000000554 4 8 -0.000000166 0.000001659 0.000000692 5 7 0.000000599 -0.000000945 0.000003393 6 7 0.000000088 -0.000000317 -0.000001796 7 7 0.000000120 0.000000624 0.000004370 8 7 0.000000083 -0.000000687 0.000005843 9 7 -0.000000207 0.000002010 -0.000000663 10 6 -0.000000100 0.000000234 0.000000073 11 6 0.000000045 -0.000000482 -0.000001779 12 6 0.000000162 -0.000001244 0.000001686 13 6 -0.000000133 0.000000680 0.000000082 14 6 -0.000000270 0.000001161 -0.000003143 15 6 0.000000113 -0.000001242 -0.000001775 16 6 -0.000000175 -0.000000696 -0.000000012 17 6 -0.000000271 0.000002417 0.000000844 18 6 0.000000020 -0.000001677 -0.000001983 19 6 0.000000442 -0.000000164 0.000000381 20 6 -0.000000598 0.000002949 0.000000714 21 6 0.000000288 -0.000001653 0.000004080 22 6 0.000000527 -0.000003248 -0.000002080 23 6 -0.000000491 0.000001646 0.000000101 24 6 0.000000119 -0.000000770 -0.000001565 25 6 -0.000000155 0.000000570 0.000005707 26 6 0.000000393 -0.000001776 -0.000001929 27 6 -0.000000172 0.000000866 -0.000001026 28 6 0.000000257 -0.000001073 -0.000001705 29 6 -0.000000329 0.000001619 -0.000000688 30 6 -0.000000108 0.000000635 -0.000001122 31 6 -0.000000504 0.000001262 -0.000000728 32 1 0.000000245 -0.000001351 -0.000002279 33 1 0.000000265 -0.000001543 0.000001627 34 1 0.000000555 -0.000002592 0.000001101 35 1 -0.000000438 0.000002213 -0.000002782 36 1 -0.000000353 0.000001803 -0.000003075 37 1 -0.000000256 0.000000723 -0.000004484 38 1 -0.000000337 0.000001783 0.000001933 39 1 -0.000000614 0.000003460 0.000000816 40 1 0.000000129 -0.000001202 -0.000000210 41 1 -0.000000755 0.000004310 0.000000954 42 1 0.000000666 -0.000002899 0.000003807 43 1 0.000000721 -0.000004484 -0.000002349 44 1 -0.000000111 0.000001636 0.000006702 45 1 0.000000491 -0.000003052 -0.000002725 46 1 -0.000000282 0.000001618 -0.000000470 47 1 0.000000252 -0.000001831 -0.000002217 48 1 -0.000000528 0.000002885 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001847 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 0.000000096 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= 3.64D-11 DEPred=-1.56D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.40559518D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30931 0.69069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63589 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 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-0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 -0.00000 -0.00000 0.00000 -0.00000 -3.13721 D81 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00671 0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 -0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 -0.00000 0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D89 -2.92615 -0.00000 -0.00001 0.00000 -0.00001 -2.92616 D90 0.21705 -0.00000 -0.00001 0.00000 -0.00001 0.21704 D91 0.23006 -0.00000 -0.00001 0.00000 -0.00001 0.23005 D92 -2.90991 -0.00000 -0.00001 0.00000 -0.00001 -2.90992 D93 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 -0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.957003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700280 2.596325 2 9 0 -3.549655 -1.001977 1.765924 3 9 0 -6.991696 -0.957370 -1.399710 4 8 0 -0.814818 0.237174 -1.265052 5 7 0 -2.120106 2.019279 0.700906 6 7 0 1.556023 -1.052317 0.249753 7 7 0 -1.849539 2.725926 -0.421307 8 7 0 -3.659706 3.572217 0.623191 9 7 0 8.633990 0.988772 -1.670944 10 6 0 -1.514325 -0.222080 -0.134170 11 6 0 -0.878580 -1.580389 0.289264 12 6 0 -1.368055 0.817736 1.004601 13 6 0 -2.998794 -0.433058 -0.467717 14 6 0 -0.819058 -2.561679 -0.885890 15 6 0 0.489749 -1.407741 0.898002 16 6 0 -3.943012 -0.807264 0.486964 17 6 0 -3.470924 -0.246546 -1.766914 18 6 0 2.659370 -0.983856 1.074637 19 6 0 -5.286036 -0.989779 0.207533 20 6 0 -4.810019 -0.418985 -2.100413 21 6 0 -3.204840 2.529839 1.300448 22 6 0 2.418026 -1.299659 2.383133 23 6 0 -5.695237 -0.787705 -1.101130 24 6 0 3.954494 -0.573911 0.498166 25 6 0 -2.799914 3.644694 -0.422067 26 6 0 5.152638 -0.726752 1.207147 27 6 0 3.991146 -0.017058 -0.786130 28 6 0 6.358196 -0.324457 0.655379 29 6 0 5.191280 0.386739 -1.349520 30 6 0 6.380414 0.235376 -0.627542 31 6 0 7.626705 0.651743 -1.204665 32 1 0 -1.529844 -1.997151 1.062295 33 1 0 -0.314030 1.082041 1.108769 34 1 0 -1.736523 0.429526 1.952979 35 1 0 -0.160767 -2.178930 -1.666567 36 1 0 -1.815334 -2.714745 -1.307428 37 1 0 -0.436297 -3.526751 -0.545859 38 1 0 -1.013361 1.183839 -1.365610 39 1 0 -2.758275 0.035184 -2.532153 40 1 0 -5.982866 -1.277162 0.984399 41 1 0 -5.163863 -0.271761 -3.113459 42 1 0 -3.614349 2.120787 2.212630 43 1 0 3.102976 -1.306428 3.217974 44 1 0 -2.867348 4.390599 -1.200771 45 1 0 5.153029 -1.174205 2.194760 46 1 0 3.064963 0.097405 -1.336544 47 1 0 7.281102 -0.447604 1.210400 48 1 0 5.211027 0.819539 -2.343246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447663 0.000000 3 F 8.755880 4.676631 0.000000 4 O 4.599509 4.266339 6.292765 0.000000 5 N 5.073827 3.507971 6.083207 2.957138 0.000000 6 N 2.560102 5.326279 8.705931 3.094884 4.811670 7 N 5.960378 4.644527 6.400447 2.824259 1.353484 8 N 7.159502 4.716058 5.975906 4.772983 2.188155 9 N 9.347887 12.814693 15.748749 9.487340 11.060660 10 C 3.850948 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106401 6.372674 2.392383 3.829940 12 C 3.663074 2.941148 6.368442 2.407166 1.449661 13 C 5.014989 2.369867 4.133616 2.419650 2.855123 14 C 3.920811 4.113508 6.398380 2.824422 5.019544 15 C 1.744963 4.151472 7.839281 3.014373 4.312153 16 C 5.234448 1.352176 3.588391 3.734436 3.370178 17 C 6.251618 3.613561 3.610532 2.746043 3.612314 18 C 2.534283 6.247416 9.963241 4.362917 5.657022 19 C 6.542913 2.333184 2.343834 4.864741 4.395561 20 C 7.400455 4.108158 2.353839 4.134006 4.585646 21 C 5.943234 3.579007 5.813068 4.189309 1.340436 22 C 1.715501 6.006894 10.147410 5.111007 5.868550 23 C 7.498071 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622513 11.116117 5.149091 6.608064 25 C 7.097771 5.190469 6.301255 4.032669 2.089301 26 C 4.705409 8.724556 12.423112 6.530807 7.790364 27 C 4.969007 8.021641 11.040085 4.836454 6.611002 28 C 6.079410 9.992891 13.521967 7.446853 8.796408 29 C 6.287236 9.382882 12.256999 6.008553 7.766968 30 C 6.759307 10.289120 13.447387 7.223419 8.786691 31 C 8.190311 11.682046 14.707988 8.451912 10.025052 32 H 2.775148 2.359047 6.080661 3.304545 4.075626 33 H 3.333993 3.904389 7.419089 2.568972 2.075254 34 H 3.346757 2.317679 6.385988 3.352949 2.059645 35 H 4.388152 4.965055 6.944423 2.535065 5.202778 36 H 4.787435 3.922619 5.467321 3.117154 5.151434 37 H 3.827423 4.627291 7.092533 3.850669 5.928582 38 H 5.212754 4.584440 6.350309 0.972474 2.488641 39 H 6.458871 4.491710 4.493266 2.328814 3.846630 40 H 6.949293 2.570413 2.608444 5.836263 5.086040 41 H 8.353298 5.191075 2.597684 4.752875 5.390983 42 H 5.823621 3.155216 5.824991 4.845580 2.127998 43 H 2.452359 6.816058 11.106181 6.150556 6.684052 44 H 8.043682 6.192472 6.756523 4.633353 3.130160 45 H 4.439003 8.714945 12.667342 7.041128 8.082600 46 H 4.898491 7.388310 10.112019 3.882956 5.893195 47 H 6.779918 10.859154 14.518446 8.493568 9.732821 48 H 7.108312 9.846459 12.367461 6.149183 8.028185 6 7 8 9 10 6 N 0.000000 7 N 5.130623 0.000000 8 N 6.980659 2.254748 0.000000 9 N 7.612670 10.699704 12.769972 0.000000 10 C 3.203705 2.980864 4.424132 10.335189 0.000000 11 C 2.491528 4.471243 5.864769 10.046491 1.558355 12 C 3.552059 2.430273 3.603374 10.355128 1.549003 13 C 4.652376 3.361862 4.203464 11.780960 1.536038 14 C 3.034611 5.407078 6.926131 10.128283 2.553861 15 C 1.297494 4.929508 6.487949 8.869691 2.547054 16 C 5.509600 4.206069 4.390749 12.886554 2.574251 17 C 5.475985 3.643506 4.509013 12.168162 2.548477 18 C 1.379310 6.027486 7.803354 6.864805 4.411491 19 C 6.842474 5.100138 4.861021 14.184867 3.864185 20 C 6.815488 4.634038 4.966985 13.524333 3.842718 21 C 6.049926 2.199939 1.323682 12.302924 3.533981 22 C 2.314203 6.502486 7.985700 7.765994 4.791803 23 C 7.380764 5.253299 5.111320 14.450166 4.328392 24 C 2.458302 6.739522 8.670759 5.389313 5.516486 25 C 6.441074 1.321873 1.355381 11.804565 4.085041 26 C 3.736072 7.975169 9.822400 4.831795 6.819253 27 C 2.841591 6.463022 8.567649 4.832245 5.547729 28 C 4.873929 8.822188 10.749115 3.509357 7.912677 29 C 4.224175 7.477065 9.611389 3.509702 6.841993 30 C 5.069769 8.601017 10.653772 2.595168 7.923357 31 C 6.470884 9.732167 11.800563 1.160012 9.244888 32 H 3.327988 4.960921 5.978879 10.940286 2.140712 33 H 2.964876 2.720528 4.198846 9.370302 2.164795 34 H 3.992204 3.305066 3.917075 10.999687 2.197761 35 H 2.808720 5.334813 7.110644 9.347840 2.830128 36 H 4.068725 5.512465 6.830438 11.092184 2.771375 37 H 3.274929 6.411609 7.883679 10.194404 3.500355 38 H 3.769817 1.992218 4.082012 9.654152 1.934946 39 H 5.247364 3.538582 4.824870 11.464498 2.713655 40 H 7.577935 5.923268 5.389250 15.027900 4.725701 41 H 7.554954 5.217140 5.567873 13.930202 4.711450 42 H 6.376066 3.227751 2.152911 12.899047 3.925124 43 H 3.356780 7.350622 8.733152 7.730561 5.807938 44 H 7.162092 2.101104 2.150446 12.003093 4.923933 45 H 4.091010 8.431535 10.132257 5.633758 7.126293 46 H 2.472873 5.647930 7.818955 5.649816 4.745277 47 H 5.836527 9.803181 11.670692 3.492224 8.900464 48 H 4.856598 7.561729 9.750225 3.492464 7.155092 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166630 3.088523 1.393913 3.836898 4.492093 17 C 3.567527 3.638139 1.394850 3.628834 4.912951 18 C 3.672840 4.412572 5.890421 4.293327 2.217687 19 C 4.447602 4.387824 2.448954 4.860076 5.831906 20 C 4.745063 4.797678 2.438531 4.689773 6.168928 21 C 4.829901 2.528359 3.456533 6.032875 5.414470 22 C 3.915445 4.551716 6.182255 4.770526 2.436298 23 C 5.075602 5.073072 2.792453 5.193307 6.529551 24 C 4.941178 5.524734 7.021466 5.352909 3.586028 25 C 5.612397 3.475240 4.082854 6.531308 6.171837 26 C 6.160097 6.704170 8.326900 6.588544 4.722483 27 C 5.226347 5.711797 7.009544 5.442711 4.126751 28 C 7.354069 7.818025 9.424776 7.674220 5.972524 29 C 6.587747 6.982300 8.278101 6.710610 5.511434 30 C 7.538603 7.939887 9.404355 7.728044 6.302940 31 C 8.919311 9.263590 10.706125 9.042046 7.720027 32 H 1.093349 2.820123 2.635363 2.149263 2.110249 33 H 2.842330 1.091639 3.462483 4.184545 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073243 35 H 2.167667 4.191979 3.541145 1.090550 2.755887 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224551 2.424405 2.713395 3.781109 3.754939 39 H 3.755493 3.879914 2.130492 3.635168 4.939399 40 H 5.160319 5.068085 3.424301 5.640290 6.474509 41 H 5.626249 5.705575 3.422498 5.392876 7.024642 42 H 4.988233 2.864108 3.753037 6.272158 5.569774 43 H 4.950271 5.422288 7.181831 5.813751 3.495925 44 H 6.467465 4.458351 4.880811 7.254572 7.021090 45 H 6.338470 6.921621 8.607572 6.861582 4.845853 46 H 4.583642 5.064729 6.148609 4.728576 3.726980 47 H 8.289276 8.743646 10.415975 8.629967 6.865997 48 H 7.055004 7.381897 8.513975 7.065298 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630836 6.796952 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390730 8.135834 2.424668 0.000000 21 C 3.513247 4.145820 6.840030 4.232440 4.778914 22 C 6.655878 7.280912 1.367531 8.011356 8.551164 23 C 2.364894 2.384049 8.635503 1.385958 1.384967 24 C 7.900961 7.770109 1.475710 9.254448 9.142938 25 C 4.685396 4.171405 7.312139 5.296747 4.834341 26 C 9.124471 9.134629 2.509989 10.489724 10.501866 27 C 8.074407 7.529747 2.484105 9.380813 8.907827 28 C 10.313891 10.123497 3.780462 11.671819 11.503580 29 C 9.393274 8.695346 3.763726 10.681449 10.061760 30 C 10.435629 9.928710 4.269673 11.760289 11.305898 31 C 11.783406 11.148113 5.704806 13.093042 12.514828 32 H 2.751403 3.851861 4.310039 3.981758 4.822124 33 H 4.138311 4.472212 3.620802 5.461273 5.724146 34 H 2.923600 4.159667 4.700321 4.202385 5.157164 35 H 4.563391 3.834230 4.110423 5.585223 4.990107 36 H 3.374217 3.007343 5.356602 4.161296 3.855836 37 H 4.556247 4.632460 4.321514 5.524834 5.586080 38 H 3.997421 2.871701 4.913518 5.045309 4.186119 39 H 3.350879 1.082974 6.587736 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902258 3.399921 1.083116 42 H 3.414589 4.632668 7.091784 4.060858 5.146107 43 H 7.573211 8.317970 2.212404 8.918438 9.575400 44 H 5.569855 4.710408 8.037840 6.064803 5.264545 45 H 9.262244 9.535616 2.740299 10.628130 10.875715 46 H 7.297624 6.559066 2.673466 8.561853 7.928776 47 H 11.253152 11.158444 4.654718 12.618741 12.536247 48 H 9.718693 8.766126 4.630886 10.953010 10.100211 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793303 8.844616 0.000000 24 C 7.844297 2.537823 9.783700 0.000000 25 C 2.091393 7.716389 5.337619 8.016576 0.000000 26 C 8.970034 3.031380 11.090908 1.400558 9.219921 27 C 7.913451 3.763509 9.722096 1.400302 7.723954 28 C 10.000739 4.411473 12.189552 2.421720 10.039225 29 C 9.061459 4.946471 10.952501 2.422072 8.679494 30 C 10.042848 5.207784 12.128163 2.794146 9.795106 31 C 11.274981 6.618957 13.399883 4.229301 10.875872 32 H 4.832801 4.220993 4.847027 5.694016 5.970496 33 H 3.238771 3.841957 6.110401 4.619017 3.884619 34 H 2.644440 4.520552 5.145935 5.959115 4.136296 35 H 6.343663 4.880918 5.734596 4.919098 6.513714 36 H 6.019751 5.791723 4.337014 6.413599 6.495823 37 H 6.910569 4.656834 5.955431 5.393357 7.551929 38 H 3.704344 5.656435 5.086934 5.589538 3.183999 39 H 4.594731 7.261952 3.369083 7.390204 4.181239 40 H 4.723406 8.516569 2.161418 9.974072 6.027768 41 H 5.582948 9.420941 2.144300 9.812215 5.307586 42 H 1.080323 6.936719 4.875492 8.215119 3.150750 43 H 7.627738 1.079889 9.814902 2.942621 8.521010 44 H 3.135670 8.553279 5.900993 8.606409 1.080418 45 H 9.185516 2.744351 11.344477 2.162237 9.660169 46 H 7.223634 4.025706 8.807948 2.146646 6.914934 47 H 10.900837 5.074525 13.185000 3.404342 11.001760 48 H 9.328904 5.884770 11.093813 3.405026 8.709053 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149697 8.073702 7.528166 8.391180 33 H 5.758981 4.830446 6.833916 6.069190 6.967582 34 H 7.025225 6.364617 8.232663 7.674815 8.519475 35 H 6.212835 4.763112 7.164313 5.943701 7.049503 36 H 7.669930 6.423743 8.739147 7.662481 8.737033 37 H 6.492243 5.654903 7.606760 6.901514 7.786387 38 H 6.949027 5.179096 7.790970 6.255653 7.490810 39 H 8.783248 6.971801 9.664355 8.044727 9.337198 40 H 11.151323 10.208014 12.382153 11.535912 12.559332 41 H 11.193964 9.449631 12.122903 10.524927 11.819785 42 H 9.272515 8.450237 10.385370 9.655824 10.560144 43 H 2.929259 4.299322 4.257653 5.299984 5.282684 44 H 9.813537 8.163229 10.525574 8.999694 10.154584 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282053 3.310859 0.000000 34 H 9.883832 2.593221 1.778188 0.000000 35 H 8.298842 3.058448 4.284847 4.731613 0.000000 36 H 10.024764 2.492395 4.744208 4.530221 1.775857 37 H 9.105264 2.474203 4.898338 4.856636 1.774408 38 H 8.657931 4.034870 2.573320 3.479222 3.482199 39 H 10.487620 4.308073 4.508498 4.616914 3.521164 40 H 13.918803 4.511525 6.141417 4.677858 6.460468 41 H 12.965145 5.798274 6.571215 6.156887 5.546329 42 H 11.840494 4.756663 3.631750 2.540475 6.742623 43 H 6.622558 5.156265 4.672201 5.294762 5.939025 44 H 11.140206 6.907514 4.774930 5.187967 7.120482 45 H 4.583585 6.827921 6.013215 7.077877 6.644978 46 H 4.597192 5.590513 4.285634 5.829712 3.961811 47 H 2.675919 8.947390 7.748301 9.090563 8.164302 48 H 2.675822 8.060446 6.520090 8.177904 6.189094 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154552 4.693009 2.392688 0.000000 40 H 4.968645 6.177926 6.022877 4.948371 0.000000 41 H 4.521345 6.287878 4.732908 2.493789 4.298143 42 H 6.245769 7.043008 4.521816 5.253149 4.320240 43 H 6.830256 5.623409 6.644915 8.319745 9.356401 44 H 7.183594 8.308030 3.707796 4.555669 6.826781 45 H 7.949633 6.654775 7.500731 9.294894 11.201951 46 H 5.632613 5.100834 4.220653 5.945036 9.441367 47 H 9.706932 8.492575 8.837168 10.725152 13.291805 48 H 7.933084 7.349361 6.311219 8.010036 11.864763 41 42 43 44 45 41 H 0.000000 42 H 6.040902 0.000000 43 H 10.464139 7.607823 0.000000 44 H 5.538047 4.166698 9.360886 0.000000 45 H 11.637433 9.366120 2.295030 10.335527 0.000000 46 H 8.426582 7.829682 4.766111 7.324088 4.295010 47 H 13.175880 11.238859 4.714304 11.498390 2.454711 48 H 10.460521 10.016812 6.315914 8.906058 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627084 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8551633100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8130488519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000637 -0.000003573 -0.000002334 2 9 0.000000385 -0.000002279 -0.000000424 3 9 -0.000000317 0.000002062 0.000000535 4 8 -0.000000235 0.000001638 0.000000676 5 7 0.000000341 -0.000000990 0.000003502 6 7 -0.000000050 -0.000000352 -0.000001723 7 7 0.000000071 0.000000528 0.000004255 8 7 0.000000241 -0.000000762 0.000005854 9 7 -0.000000376 0.000002007 -0.000000601 10 6 -0.000000091 0.000000184 0.000000106 11 6 0.000000020 -0.000000429 -0.000001762 12 6 0.000000215 -0.000001291 0.000001614 13 6 -0.000000190 0.000000664 0.000000137 14 6 -0.000000272 0.000001189 -0.000003136 15 6 0.000000258 -0.000001251 -0.000001910 16 6 -0.000000014 -0.000000590 -0.000000137 17 6 -0.000000264 0.000002376 0.000000834 18 6 0.000000006 -0.000001648 -0.000001966 19 6 0.000000302 -0.000000126 0.000000304 20 6 -0.000000503 0.000002937 0.000000672 21 6 0.000000382 -0.000001653 0.000004130 22 6 0.000000538 -0.000003313 -0.000002046 23 6 -0.000000458 0.000001632 0.000000251 24 6 0.000000171 -0.000000794 -0.000001590 25 6 -0.000000164 0.000000747 0.000005696 26 6 0.000000405 -0.000001897 -0.000002001 27 6 -0.000000190 0.000000979 -0.000000982 28 6 0.000000214 -0.000001192 -0.000001718 29 6 -0.000000407 0.000001729 -0.000000645 30 6 -0.000000237 0.000000609 -0.000001043 31 6 -0.000000120 0.000001361 -0.000000876 32 1 0.000000235 -0.000001371 -0.000002250 33 1 0.000000288 -0.000001532 0.000001646 34 1 0.000000532 -0.000002576 0.000001078 35 1 -0.000000452 0.000002202 -0.000002773 36 1 -0.000000357 0.000001793 -0.000003079 37 1 -0.000000242 0.000000716 -0.000004497 38 1 -0.000000312 0.000001799 0.000001935 39 1 -0.000000612 0.000003419 0.000000815 40 1 0.000000144 -0.000001168 -0.000000188 41 1 -0.000000759 0.000004291 0.000000948 42 1 0.000000661 -0.000002885 0.000003784 43 1 0.000000733 -0.000004466 -0.000002354 44 1 -0.000000109 0.000001645 0.000006706 45 1 0.000000500 -0.000003162 -0.000002752 46 1 -0.000000303 0.000001699 -0.000000440 47 1 0.000000285 -0.000001910 -0.000002247 48 1 -0.000000530 0.000003005 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001852 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 0.000000079 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= -1.00D-11 DEPred=-1.96D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.48841261D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62544 0.37456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 -0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 -0.00000 -0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 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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 0.000008 0.000004 NO Predicted change in Energy=-1.141359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700289 2.596325 2 9 0 -3.549656 -1.001968 1.765927 3 9 0 -6.991697 -0.957363 -1.399708 4 8 0 -0.814817 0.237166 -1.265054 5 7 0 -2.120099 2.019278 0.700902 6 7 0 1.556020 -1.052321 0.249754 7 7 0 -1.849529 2.725924 -0.421310 8 7 0 -3.659696 3.572219 0.623185 9 7 0 8.633982 0.988793 -1.670940 10 6 0 -1.514324 -0.222084 -0.134170 11 6 0 -0.878582 -1.580393 0.289266 12 6 0 -1.368050 0.817734 1.004599 13 6 0 -2.998794 -0.433059 -0.467716 14 6 0 -0.819062 -2.561686 -0.885887 15 6 0 0.489748 -1.407748 0.898002 16 6 0 -3.943012 -0.807258 0.486966 17 6 0 -3.470923 -0.246551 -1.766914 18 6 0 2.659369 -0.983861 1.074637 19 6 0 -5.286037 -0.989770 0.207536 20 6 0 -4.810018 -0.418988 -2.100413 21 6 0 -3.204833 2.529840 1.300443 22 6 0 2.418026 -1.299667 2.383133 23 6 0 -5.695238 -0.787700 -1.101128 24 6 0 3.954492 -0.573912 0.498166 25 6 0 -2.799902 3.644694 -0.422071 26 6 0 5.152636 -0.726756 1.207144 27 6 0 3.991141 -0.017051 -0.786127 28 6 0 6.358194 -0.324457 0.655377 29 6 0 5.191273 0.386752 -1.349516 30 6 0 6.380409 0.235385 -0.627540 31 6 0 7.626698 0.651759 -1.204662 32 1 0 -1.529846 -1.997153 1.062297 33 1 0 -0.314025 1.082037 1.108766 34 1 0 -1.736519 0.429526 1.952978 35 1 0 -0.160770 -2.178939 -1.666564 36 1 0 -1.815338 -2.714750 -1.307425 37 1 0 -0.436302 -3.526758 -0.545855 38 1 0 -1.013357 1.183832 -1.365613 39 1 0 -2.758273 0.035174 -2.532155 40 1 0 -5.982868 -1.277147 0.984403 41 1 0 -5.163862 -0.271767 -3.113459 42 1 0 -3.614345 2.120788 2.212624 43 1 0 3.102977 -1.306436 3.217972 44 1 0 -2.867333 4.390600 -1.200775 45 1 0 5.153029 -1.174217 2.194754 46 1 0 3.064957 0.097415 -1.336538 47 1 0 7.281100 -0.447606 1.210396 48 1 0 5.211019 0.819558 -2.343239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599511 4.266339 6.292764 0.000000 5 N 5.073831 3.507968 6.083208 2.957139 0.000000 6 N 2.560102 5.326279 8.705930 3.094881 4.811664 7 N 5.960380 4.644525 6.400450 2.824261 1.353484 8 N 7.159506 4.716053 5.975905 4.772982 2.188155 9 N 9.347887 12.814688 15.748744 9.487333 11.060642 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372674 2.392383 3.829940 12 C 3.663077 2.941146 6.368442 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113512 6.398382 2.824421 5.019544 15 C 1.744963 4.151474 7.839282 3.014373 4.312152 16 C 5.234451 1.352176 3.588391 3.734435 3.370176 17 C 6.251619 3.613560 3.610532 2.746043 3.612316 18 C 2.534283 6.247416 9.963240 4.362914 5.657017 19 C 6.542915 2.333184 2.343834 4.864741 4.395559 20 C 7.400456 4.108158 2.353839 4.134005 4.585648 21 C 5.943238 3.579000 5.813066 4.189308 1.340436 22 C 1.715501 6.006896 10.147410 5.111007 5.868549 23 C 7.498072 3.587400 1.341171 4.989563 4.889587 24 C 3.981524 7.622512 11.116115 5.149087 6.608055 25 C 7.097774 5.190466 6.301257 4.032671 2.089301 26 C 4.705410 8.724556 12.423111 6.530804 7.790357 27 C 4.969007 8.021637 11.040081 4.836447 6.610987 28 C 6.079410 9.992889 13.521965 7.446849 8.796398 29 C 6.287236 9.382877 12.256995 6.008546 7.766951 30 C 6.759307 10.289117 13.447383 7.223413 8.786676 31 C 8.190311 11.682042 14.707984 8.451906 10.025036 32 H 2.775148 2.359051 6.080662 3.304545 4.075626 33 H 3.333996 3.904388 7.419089 2.568972 2.075253 34 H 3.346760 2.317677 6.385989 3.352949 2.059645 35 H 4.388151 4.965058 6.944424 2.535065 5.202778 36 H 4.787434 3.922623 5.467323 3.117154 5.151435 37 H 3.827420 4.627296 7.092535 3.850668 5.928583 38 H 5.212756 4.584439 6.350309 0.972474 2.488642 39 H 6.458870 4.491709 4.493266 2.328813 3.846634 40 H 6.949296 2.570413 2.608444 5.836262 5.086037 41 H 8.353298 5.191075 2.597684 4.752874 5.390986 42 H 5.823625 3.155207 5.824986 4.845579 2.127998 43 H 2.452359 6.816060 11.106181 6.150556 6.684051 44 H 8.043685 6.192469 6.756527 4.633354 3.130160 45 H 4.439003 8.714947 12.667342 7.041126 8.082598 46 H 4.898490 7.388304 10.112014 3.882947 5.893176 47 H 6.779919 10.859153 14.518444 8.493564 9.732813 48 H 7.108312 9.846452 12.367456 6.149175 8.028164 6 7 8 9 10 6 N 0.000000 7 N 5.130617 0.000000 8 N 6.980653 2.254748 0.000000 9 N 7.612671 10.699682 12.769950 0.000000 10 C 3.203702 2.980866 4.424132 10.335183 0.000000 11 C 2.491527 4.471244 5.864768 10.046492 1.558355 12 C 3.552054 2.430273 3.603374 10.355116 1.549003 13 C 4.652373 3.361865 4.203464 11.780954 1.536038 14 C 3.034613 5.407079 6.926131 10.128289 2.553861 15 C 1.297494 4.929507 6.487948 8.869691 2.547054 16 C 5.509599 4.206069 4.390745 12.886549 2.574251 17 C 5.475982 3.643512 4.509015 12.168156 2.548476 18 C 1.379310 6.027480 7.803349 6.864806 4.411488 19 C 6.842473 5.100139 4.861018 14.184862 3.864185 20 C 6.815486 4.634043 4.966987 13.524328 3.842718 21 C 6.049921 2.199939 1.323682 12.302905 3.533980 22 C 2.314204 6.502484 7.985699 7.765994 4.791803 23 C 7.380763 5.253302 5.111319 14.450162 4.328392 24 C 2.458302 6.739511 8.670749 5.389313 5.516482 25 C 6.441068 1.321873 1.355381 11.804541 4.085042 26 C 3.736072 7.975160 9.822393 4.831795 6.819251 27 C 2.841592 6.463004 8.567632 4.832245 5.547723 28 C 4.873929 8.822176 10.749104 3.509358 7.912673 29 C 4.224176 7.477044 9.611368 3.509702 6.841987 30 C 5.069769 8.601000 10.653754 2.595168 7.923352 31 C 6.470884 9.732147 11.800543 1.160012 9.244882 32 H 3.327988 4.960922 5.978879 10.940286 2.140712 33 H 2.964870 2.720527 4.198846 9.370288 2.164795 34 H 3.992200 3.305066 3.917075 10.999675 2.197761 35 H 2.808721 5.334815 7.110644 9.347846 2.830128 36 H 4.068726 5.512468 6.830439 11.092190 2.771376 37 H 3.274932 6.411611 7.883679 10.194414 3.500355 38 H 3.769813 1.992220 4.082012 9.654140 1.934946 39 H 5.247360 3.538590 4.824875 11.464491 2.713654 40 H 7.577935 5.923268 5.389245 15.027895 4.725701 41 H 7.554951 5.217147 5.567877 13.930197 4.711450 42 H 6.376061 3.227751 2.152911 12.899031 3.925122 43 H 3.356780 7.350620 8.733152 7.730560 5.807939 44 H 7.162086 2.101104 2.150446 12.003066 4.923935 45 H 4.091009 8.431530 10.132255 5.633758 7.126292 46 H 2.472874 5.647909 7.818934 5.649816 4.745269 47 H 5.836527 9.803170 11.670682 3.492224 8.900461 48 H 4.856599 7.561704 9.750199 3.492464 7.155084 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836901 4.492093 17 C 3.567526 3.638140 1.394850 3.628832 4.912950 18 C 3.672840 4.412568 5.890419 4.293327 2.217686 19 C 4.447603 4.387824 2.448954 4.860078 5.831907 20 C 4.745063 4.797679 2.438531 4.689772 6.168927 21 C 4.829900 2.528359 3.456531 6.032874 5.414469 22 C 3.915445 4.551715 6.182255 4.770526 2.436298 23 C 5.075602 5.073072 2.792453 5.193308 6.529551 24 C 4.941178 5.524727 7.021463 5.352911 3.586028 25 C 5.612398 3.475240 4.082856 6.531309 6.171836 26 C 6.160097 6.704165 8.326898 6.588545 4.722483 27 C 5.226347 5.711785 7.009538 5.442717 4.126752 28 C 7.354069 7.818018 9.424773 7.674222 5.972524 29 C 6.587747 6.982287 8.278095 6.710616 5.511434 30 C 7.538603 7.939876 9.404350 7.728048 6.302940 31 C 8.919311 9.263578 10.706120 9.042052 7.720027 32 H 1.093349 2.820123 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863066 4.224716 3.073241 35 H 2.167667 4.191979 3.541145 1.090550 2.755887 36 H 2.171105 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224551 2.424405 2.713395 3.781109 3.754938 39 H 3.755491 3.879915 2.130492 3.635164 4.939397 40 H 5.160321 5.068084 3.424301 5.640294 6.474510 41 H 5.626248 5.705576 3.422498 5.392875 7.024641 42 H 4.988231 2.864108 3.753034 6.272156 5.569773 43 H 4.950271 5.422288 7.181831 5.813751 3.495925 44 H 6.467466 4.458351 4.880814 7.254574 7.021089 45 H 6.338470 6.921619 8.607571 6.861580 4.845853 46 H 4.583642 5.064714 6.148603 4.728583 3.726980 47 H 8.289276 8.743640 10.415972 8.629968 6.865997 48 H 7.055004 7.381881 8.513968 7.065306 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796949 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390730 8.135832 2.424668 0.000000 21 C 3.513243 4.145821 6.840025 4.232435 4.778915 22 C 6.655879 7.280911 1.367531 8.011357 8.551164 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900959 7.770106 1.475710 9.254446 9.142935 25 C 4.685396 4.171410 7.312133 5.296747 4.834347 26 C 9.124470 9.134626 2.509989 10.489723 10.501864 27 C 8.074403 7.529742 2.484105 9.380809 8.907823 28 C 10.313889 10.123493 3.780463 11.671817 11.503577 29 C 9.393269 8.695340 3.763726 10.681444 10.061754 30 C 10.435624 9.928705 4.269673 11.760286 11.305893 31 C 11.783401 11.148107 5.704806 13.093038 12.514823 32 H 2.751405 3.851860 4.310039 3.981759 4.822123 33 H 4.138311 4.472213 3.620797 5.461272 5.724147 34 H 2.923600 4.159668 4.700317 4.202385 5.157165 35 H 4.563393 3.834228 4.110423 5.585225 4.990106 36 H 3.374220 3.007341 5.356603 4.161299 3.855835 37 H 4.556250 4.632458 4.321516 5.524838 5.586079 38 H 3.997421 2.871702 4.913514 5.045308 4.186120 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410001 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414583 4.632666 7.091780 4.060850 5.146104 43 H 7.573212 8.317970 2.212404 8.918439 9.575400 44 H 5.569856 4.710415 8.037833 6.064804 5.264552 45 H 9.262244 9.535614 2.740299 10.628130 10.875713 46 H 7.297618 6.559060 2.673466 8.561847 7.928771 47 H 11.253150 11.158441 4.654718 12.618740 12.536244 48 H 9.718687 8.766120 4.630887 10.953004 10.100205 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793301 8.844616 0.000000 24 C 7.844288 2.537823 9.783698 0.000000 25 C 2.091393 7.716388 5.337622 8.016565 0.000000 26 C 8.970029 3.031381 11.090907 1.400558 9.219913 27 C 7.913435 3.763509 9.722092 1.400302 7.723935 28 C 10.000730 4.411473 12.189550 2.421720 10.039212 29 C 9.061440 4.946471 10.952496 2.422072 8.679471 30 C 10.042833 5.207784 12.128159 2.794146 9.795086 31 C 11.274964 6.618957 13.399879 4.229302 10.875850 32 H 4.832800 4.220994 4.847028 5.694016 5.970497 33 H 3.238772 3.841956 6.110401 4.619008 3.884618 34 H 2.644440 4.520551 5.145936 5.959108 4.136296 35 H 6.343662 4.880918 5.734597 4.919101 6.513715 36 H 6.019750 5.791722 4.337016 6.413601 6.495826 37 H 6.910568 4.656833 5.955432 5.393362 7.551930 38 H 3.704344 5.656434 5.086934 5.589531 3.184001 39 H 4.594734 7.261950 3.369083 7.390199 4.181246 40 H 4.723400 8.516570 2.161419 9.974071 6.027766 41 H 5.582950 9.420941 2.144300 9.812212 5.307593 42 H 1.080323 6.936719 4.875487 8.215112 3.150750 43 H 7.627739 1.079889 9.814903 2.942621 8.521009 44 H 3.135670 8.553277 5.900997 8.606398 1.080418 45 H 9.185515 2.744352 11.344476 2.162237 9.660165 46 H 7.223616 4.025706 8.807943 2.146646 6.914912 47 H 10.900829 5.074525 13.184998 3.404342 11.001749 48 H 9.328882 5.884769 11.093807 3.405026 8.709026 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454080 1.435156 32 H 6.803709 6.149697 8.073702 7.528167 8.391181 33 H 5.758976 4.830431 6.833907 6.069175 6.967570 34 H 7.025220 6.364606 8.232657 7.674803 8.519465 35 H 6.212836 4.763119 7.164315 5.943708 7.049508 36 H 7.669931 6.423748 8.739149 7.662486 8.737037 37 H 6.492245 5.654912 7.606765 6.901525 7.786395 38 H 6.949021 5.179085 7.790962 6.255640 7.490800 39 H 8.783245 6.971795 9.664350 8.044721 9.337192 40 H 11.151323 10.208010 12.382152 11.535908 12.559328 41 H 11.193961 9.449626 12.122899 10.524922 11.819780 42 H 9.272511 8.450223 10.385363 9.655808 10.560131 43 H 2.929260 4.299321 4.257653 5.299983 5.282683 44 H 9.813527 8.163209 10.525560 8.999670 10.154563 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282039 3.310859 0.000000 34 H 9.883821 2.593221 1.778188 0.000000 35 H 8.298848 3.058448 4.284846 4.731613 0.000000 36 H 10.024769 2.492395 4.744208 4.530222 1.775857 37 H 9.105274 2.474203 4.898337 4.856636 1.774408 38 H 8.657919 4.034870 2.573320 3.479222 3.482198 39 H 10.487614 4.308071 4.508500 4.616915 3.521160 40 H 13.918799 4.511527 6.141416 4.677857 6.460470 41 H 12.965140 5.798273 6.571216 6.156888 5.546327 42 H 11.840479 4.756661 3.631751 2.540475 6.742621 43 H 6.622558 5.156266 4.672201 5.294762 5.939024 44 H 11.140181 6.907515 4.774929 5.187967 7.120484 45 H 4.583585 6.827921 6.013213 7.077876 6.644976 46 H 4.597192 5.590513 4.285617 5.829698 3.961820 47 H 2.675919 8.947391 7.748294 9.090558 8.164303 48 H 2.675822 8.060447 6.520072 8.177890 6.189103 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154548 4.693005 2.392690 0.000000 40 H 4.968650 6.177931 6.022876 4.948371 0.000000 41 H 4.521343 6.287876 4.732909 2.493789 4.298143 42 H 6.245767 7.043006 4.521815 5.253149 4.320231 43 H 6.830256 5.623409 6.644915 8.319744 9.356403 44 H 7.183598 8.308032 3.707798 4.555678 6.826780 45 H 7.949632 6.654774 7.500728 9.294891 11.201953 46 H 5.632619 5.100846 4.220638 5.945030 9.441362 47 H 9.706933 8.492579 8.837162 10.725147 13.291804 48 H 7.933091 7.349374 6.311204 8.010029 11.864757 41 42 43 44 45 41 H 0.000000 42 H 6.040901 0.000000 43 H 10.464139 7.607825 0.000000 44 H 5.538057 4.166697 9.360884 0.000000 45 H 11.637430 9.366121 2.295032 10.335522 0.000000 46 H 8.426577 7.829665 4.766110 7.324065 4.295010 47 H 13.175877 11.238853 4.714304 11.498377 2.454712 48 H 10.460515 10.016792 6.315913 8.906028 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554586454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133441790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1514 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000610 -0.000003571 -0.000002361 2 9 0.000000401 -0.000002323 -0.000000451 3 9 -0.000000277 0.000002047 0.000000538 4 8 -0.000000201 0.000001677 0.000000635 5 7 0.000000484 -0.000000856 0.000003258 6 7 0.000000189 -0.000000308 -0.000001746 7 7 0.000000046 0.000000663 0.000004265 8 7 0.000000106 -0.000000669 0.000005808 9 7 -0.000000154 0.000002010 -0.000000706 10 6 -0.000000037 0.000000227 0.000000124 11 6 0.000000038 -0.000000438 -0.000001794 12 6 0.000000197 -0.000001293 0.000001647 13 6 -0.000000053 0.000000697 0.000000134 14 6 -0.000000273 0.000001167 -0.000003133 15 6 0.000000040 -0.000001299 -0.000001747 16 6 -0.000000127 -0.000000668 0.000000108 17 6 -0.000000375 0.000002440 0.000000677 18 6 0.000000192 -0.000001633 -0.000001898 19 6 0.000000235 -0.000000182 0.000000199 20 6 -0.000000612 0.000002945 0.000000740 21 6 0.000000289 -0.000001709 0.000004247 22 6 0.000000528 -0.000003248 -0.000002212 23 6 -0.000000352 0.000001647 0.000000207 24 6 0.000000086 -0.000000786 -0.000001561 25 6 0.000000016 0.000000468 0.000005717 26 6 0.000000304 -0.000001778 -0.000002010 27 6 -0.000000160 0.000000860 -0.000000914 28 6 0.000000243 -0.000001041 -0.000001882 29 6 -0.000000188 0.000001626 -0.000000598 30 6 0.000000004 0.000000668 -0.000001178 31 6 -0.000000766 0.000001195 -0.000000586 32 1 0.000000211 -0.000001379 -0.000002237 33 1 0.000000283 -0.000001544 0.000001627 34 1 0.000000523 -0.000002613 0.000001131 35 1 -0.000000437 0.000002216 -0.000002787 36 1 -0.000000377 0.000001793 -0.000003086 37 1 -0.000000245 0.000000722 -0.000004492 38 1 -0.000000326 0.000001798 0.000001965 39 1 -0.000000603 0.000003474 0.000000810 40 1 0.000000172 -0.000001202 -0.000000199 41 1 -0.000000737 0.000004316 0.000000984 42 1 0.000000619 -0.000002911 0.000003860 43 1 0.000000713 -0.000004472 -0.000002371 44 1 -0.000000130 0.000001652 0.000006693 45 1 0.000000496 -0.000003099 -0.000002714 46 1 -0.000000301 0.000001658 -0.000000474 47 1 0.000000249 -0.000001870 -0.000002222 48 1 -0.000000540 0.000002921 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000060 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -4.55D-13 DEPred=-1.14D-11 R= 3.98D-02 Trust test= 3.98D-02 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.90571801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55375 0.44625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.199950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700287 2.596325 2 9 0 -3.549655 -1.001974 1.765925 3 9 0 -6.991697 -0.957364 -1.399708 4 8 0 -0.814816 0.237168 -1.265053 5 7 0 -2.120101 2.019278 0.700903 6 7 0 1.556021 -1.052320 0.249754 7 7 0 -1.849531 2.725925 -0.421309 8 7 0 -3.659700 3.572217 0.623183 9 7 0 8.633984 0.988787 -1.670942 10 6 0 -1.514324 -0.222083 -0.134170 11 6 0 -0.878581 -1.580392 0.289266 12 6 0 -1.368052 0.817735 1.004600 13 6 0 -2.998793 -0.433059 -0.467716 14 6 0 -0.819061 -2.561684 -0.885887 15 6 0 0.489749 -1.407746 0.898003 16 6 0 -3.943012 -0.807261 0.486966 17 6 0 -3.470924 -0.246548 -1.766914 18 6 0 2.659369 -0.983860 1.074637 19 6 0 -5.286036 -0.989774 0.207535 20 6 0 -4.810019 -0.418985 -2.100412 21 6 0 -3.204836 2.529839 1.300442 22 6 0 2.418026 -1.299665 2.383133 23 6 0 -5.695238 -0.787701 -1.101128 24 6 0 3.954493 -0.573912 0.498166 25 6 0 -2.799905 3.644693 -0.422072 26 6 0 5.152637 -0.726756 1.207144 27 6 0 3.991142 -0.017051 -0.786127 28 6 0 6.358195 -0.324458 0.655377 29 6 0 5.191275 0.386750 -1.349517 30 6 0 6.380410 0.235383 -0.627541 31 6 0 7.626700 0.651754 -1.204663 32 1 0 -1.529845 -1.997152 1.062298 33 1 0 -0.314027 1.082038 1.108767 34 1 0 -1.736521 0.429526 1.952978 35 1 0 -0.160769 -2.178938 -1.666564 36 1 0 -1.815337 -2.714749 -1.307425 37 1 0 -0.436302 -3.526757 -0.545854 38 1 0 -1.013357 1.183833 -1.365612 39 1 0 -2.758274 0.035180 -2.532153 40 1 0 -5.982867 -1.277154 0.984401 41 1 0 -5.163863 -0.271761 -3.113458 42 1 0 -3.614348 2.120787 2.212623 43 1 0 3.102978 -1.306435 3.217973 44 1 0 -2.867337 4.390599 -1.200776 45 1 0 5.153030 -1.174215 2.194755 46 1 0 3.064958 0.097414 -1.336538 47 1 0 7.281101 -0.447607 1.210396 48 1 0 5.211020 0.819555 -2.343240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599511 4.266339 6.292765 0.000000 5 N 5.073831 3.507971 6.083207 2.957138 0.000000 6 N 2.560102 5.326278 8.705930 3.094881 4.811665 7 N 5.960380 4.644529 6.400449 2.824260 1.353484 8 N 7.159507 4.716057 5.975901 4.772981 2.188155 9 N 9.347887 12.814689 15.748745 9.487334 11.060647 10 C 3.850950 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106401 6.372674 2.392383 3.829940 12 C 3.663078 2.941148 6.368442 2.407166 1.449661 13 C 5.014990 2.369867 4.133616 2.419650 2.855123 14 C 3.920810 4.113508 6.398382 2.824422 5.019544 15 C 1.744963 4.151473 7.839282 3.014372 4.312152 16 C 5.234450 1.352176 3.588391 3.734435 3.370178 17 C 6.251619 3.613560 3.610532 2.746043 3.612314 18 C 2.534283 6.247415 9.963240 4.362915 5.657018 19 C 6.542915 2.333184 2.343834 4.864741 4.395560 20 C 7.400457 4.108158 2.353839 4.134006 4.585646 21 C 5.943239 3.579004 5.813063 4.189308 1.340436 22 C 1.715500 6.006895 10.147411 5.111007 5.868551 23 C 7.498072 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622512 11.116115 5.149087 6.608058 25 C 7.097774 5.190469 6.301255 4.032669 2.089301 26 C 4.705409 8.724556 12.423112 6.530805 7.790360 27 C 4.969007 8.021637 11.040082 4.836448 6.610990 28 C 6.079410 9.992889 13.521965 7.446849 8.796401 29 C 6.287236 9.382877 12.256996 6.008547 7.766955 30 C 6.759307 10.289117 13.447384 7.223414 8.786680 31 C 8.190311 11.682043 14.707985 8.451907 10.025040 32 H 2.775148 2.359047 6.080662 3.304545 4.075626 33 H 3.333996 3.904389 7.419089 2.568972 2.075253 34 H 3.346761 2.317679 6.385988 3.352949 2.059645 35 H 4.388150 4.965056 6.944424 2.535065 5.202778 36 H 4.787434 3.922619 5.467323 3.117154 5.151434 37 H 3.827420 4.627291 7.092535 3.850669 5.928582 38 H 5.212755 4.584440 6.350309 0.972474 2.488641 39 H 6.458872 4.491709 4.493266 2.328813 3.846630 40 H 6.949295 2.570413 2.608444 5.836262 5.086039 41 H 8.353299 5.191075 2.597684 4.752874 5.390983 42 H 5.823626 3.155211 5.824983 4.845578 2.127998 43 H 2.452359 6.816059 11.106182 6.150556 6.684053 44 H 8.043685 6.192472 6.756524 4.633353 3.130160 45 H 4.439003 8.714946 12.667342 7.041126 8.082600 46 H 4.898491 7.388305 10.112015 3.882949 5.893180 47 H 6.779919 10.859153 14.518445 8.493565 9.732816 48 H 7.108312 9.846453 12.367457 6.149176 8.028168 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980654 2.254748 0.000000 9 N 7.612670 10.699687 12.769956 0.000000 10 C 3.203702 2.980865 4.424131 10.335184 0.000000 11 C 2.491528 4.471244 5.864768 10.046492 1.558355 12 C 3.552055 2.430273 3.603374 10.355119 1.549003 13 C 4.652374 3.361865 4.203462 11.780955 1.536038 14 C 3.034613 5.407079 6.926129 10.128288 2.553861 15 C 1.297494 4.929507 6.487949 8.869691 2.547054 16 C 5.509599 4.206071 4.390746 12.886550 2.574251 17 C 5.475983 3.643509 4.509009 12.168157 2.548477 18 C 1.379310 6.027482 7.803351 6.864806 4.411489 19 C 6.842473 5.100140 4.861017 14.184863 3.864185 20 C 6.815487 4.634040 4.966981 13.524329 3.842718 21 C 6.049923 2.199939 1.323682 12.302911 3.533980 22 C 2.314204 6.502485 7.985701 7.765994 4.791803 23 C 7.380763 5.253302 5.111315 14.450163 4.328392 24 C 2.458302 6.739514 8.670752 5.389313 5.516483 25 C 6.441069 1.321873 1.355381 11.804547 4.085041 26 C 3.736072 7.975162 9.822396 4.831795 6.819251 27 C 2.841592 6.463007 8.567636 4.832245 5.547724 28 C 4.873929 8.822179 10.749108 3.509357 7.912675 29 C 4.224175 7.477048 9.611374 3.509702 6.841988 30 C 5.069769 8.601003 10.653760 2.595168 7.923353 31 C 6.470884 9.732151 11.800549 1.160012 9.244883 32 H 3.327988 4.960922 5.978878 10.940286 2.140712 33 H 2.964872 2.720527 4.198846 9.370292 2.164795 34 H 3.992201 3.305066 3.917075 10.999679 2.197761 35 H 2.808721 5.334815 7.110643 9.347844 2.830128 36 H 4.068726 5.512467 6.830436 11.092188 2.771375 37 H 3.274932 6.411611 7.883678 10.194412 3.500355 38 H 3.769813 1.992219 4.082011 9.654142 1.934946 39 H 5.247362 3.538585 4.824868 11.464493 2.713655 40 H 7.577934 5.923270 5.389247 15.027896 4.725701 41 H 7.554952 5.217143 5.567869 13.930198 4.711450 42 H 6.376063 3.227751 2.152911 12.899037 3.925121 43 H 3.356780 7.350621 8.733155 7.730560 5.807939 44 H 7.162087 2.101104 2.150446 12.003073 4.923933 45 H 4.091009 8.431532 10.132258 5.633758 7.126293 46 H 2.472873 5.647912 7.818938 5.649816 4.745271 47 H 5.836527 9.803173 11.670687 3.492224 8.900462 48 H 4.856599 7.561709 9.750205 3.492464 7.155086 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836899 4.492093 17 C 3.567528 3.638139 1.394850 3.628834 4.912951 18 C 3.672840 4.412569 5.890420 4.293327 2.217686 19 C 4.447602 4.387824 2.448954 4.860076 5.831907 20 C 4.745064 4.797678 2.438531 4.689774 6.168928 21 C 4.829900 2.528359 3.456530 6.032873 5.414470 22 C 3.915445 4.551717 6.182256 4.770526 2.436298 23 C 5.075602 5.073071 2.792453 5.193308 6.529551 24 C 4.941178 5.524729 7.021464 5.352910 3.586028 25 C 5.612397 3.475240 4.082854 6.531308 6.171836 26 C 6.160097 6.704167 8.326898 6.588544 4.722483 27 C 5.226347 5.711788 7.009540 5.442716 4.126752 28 C 7.354069 7.818020 9.424774 7.674221 5.972524 29 C 6.587747 6.982290 8.278096 6.710614 5.511434 30 C 7.538603 7.939879 9.404351 7.728047 6.302940 31 C 8.919311 9.263582 10.706121 9.042050 7.720027 32 H 1.093349 2.820123 2.635364 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073242 35 H 2.167667 4.191979 3.541146 1.090550 2.755887 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224551 2.424405 2.713395 3.781109 3.754938 39 H 3.755493 3.879914 2.130492 3.635168 4.939399 40 H 5.160319 5.068085 3.424301 5.640291 6.474509 41 H 5.626249 5.705574 3.422498 5.392877 7.024642 42 H 4.988231 2.864108 3.753032 6.272155 5.569774 43 H 4.950271 5.422289 7.181831 5.813751 3.495925 44 H 6.467465 4.458351 4.880812 7.254573 7.021089 45 H 6.338470 6.921621 8.607571 6.861580 4.845853 46 H 4.583642 5.064718 6.148604 4.728582 3.726980 47 H 8.289276 8.743642 10.415973 8.629967 6.865997 48 H 7.055004 7.381885 8.513969 7.065305 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796950 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390730 8.135833 2.424668 0.000000 21 C 3.513244 4.145817 6.840027 4.232435 4.778910 22 C 6.655878 7.280912 1.367531 8.011357 8.551165 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900959 7.770107 1.475710 9.254446 9.142936 25 C 4.685396 4.171405 7.312135 5.296747 4.834341 26 C 9.124471 9.134628 2.509989 10.489723 10.501865 27 C 8.074403 7.529743 2.484105 9.380809 8.907824 28 C 10.313889 10.123494 3.780463 11.671817 11.503578 29 C 9.393270 8.695342 3.763726 10.681445 10.061755 30 C 10.435625 9.928706 4.269673 11.760286 11.305895 31 C 11.783402 11.148108 5.704806 13.093039 12.514824 32 H 2.751403 3.851862 4.310039 3.981758 4.822125 33 H 4.138311 4.472212 3.620799 5.461273 5.724146 34 H 2.923600 4.159667 4.700319 4.202385 5.157164 35 H 4.563392 3.834230 4.110423 5.585223 4.990108 36 H 3.374218 3.007343 5.356603 4.161297 3.855837 37 H 4.556247 4.632460 4.321515 5.524835 5.586081 38 H 3.997421 2.871701 4.913515 5.045309 4.186119 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410001 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414583 4.632662 7.091782 4.060850 5.146100 43 H 7.573212 8.317970 2.212404 8.918439 9.575401 44 H 5.569856 4.710410 8.037835 6.064805 5.264547 45 H 9.262244 9.535615 2.740299 10.628130 10.875714 46 H 7.297619 6.559061 2.673466 8.561848 7.928772 47 H 11.253151 11.158442 4.654718 12.618740 12.536245 48 H 9.718688 8.766121 4.630886 10.953005 10.100206 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793298 8.844617 0.000000 24 C 7.844291 2.537823 9.783698 0.000000 25 C 2.091393 7.716389 5.337619 8.016568 0.000000 26 C 8.970032 3.031381 11.090908 1.400558 9.219916 27 C 7.913439 3.763509 9.722092 1.400302 7.723939 28 C 10.000734 4.411473 12.189551 2.421720 10.039216 29 C 9.061445 4.946471 10.952497 2.422072 8.679476 30 C 10.042838 5.207784 12.128160 2.794146 9.795091 31 C 11.274969 6.618957 13.399880 4.229301 10.875855 32 H 4.832800 4.220994 4.847028 5.694016 5.970496 33 H 3.238772 3.841957 6.110400 4.619011 3.884618 34 H 2.644440 4.520553 5.145935 5.959111 4.136296 35 H 6.343662 4.880917 5.734597 4.919100 6.513714 36 H 6.019749 5.791722 4.337016 6.413601 6.495824 37 H 6.910567 4.656833 5.955432 5.393361 7.551929 38 H 3.704343 5.656434 5.086935 5.589532 3.183999 39 H 4.594728 7.261952 3.369083 7.390201 4.181239 40 H 4.723402 8.516570 2.161419 9.974071 6.027768 41 H 5.582944 9.420942 2.144300 9.812213 5.307586 42 H 1.080323 6.936722 4.875485 8.215115 3.150750 43 H 7.627741 1.079889 9.814903 2.942621 8.521011 44 H 3.135670 8.553278 5.900995 8.606400 1.080418 45 H 9.185517 2.744352 11.344477 2.162237 9.660167 46 H 7.223619 4.025706 8.807944 2.146646 6.914916 47 H 10.900833 5.074525 13.184998 3.404342 11.001753 48 H 9.328887 5.884769 11.093808 3.405026 8.709031 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149697 8.073702 7.528167 8.391181 33 H 5.758978 4.830435 6.833911 6.069179 6.967574 34 H 7.025223 6.364609 8.232659 7.674807 8.519469 35 H 6.212835 4.763117 7.164314 5.943706 7.049506 36 H 7.669931 6.423747 8.739148 7.662485 8.737036 37 H 6.492245 5.654911 7.606764 6.901523 7.786394 38 H 6.949022 5.179087 7.790964 6.255642 7.490801 39 H 8.783246 6.971797 9.664352 8.044723 9.337194 40 H 11.151323 10.208011 12.382152 11.535909 12.559329 41 H 11.193963 9.449628 12.122900 10.524923 11.819781 42 H 9.272514 8.450227 10.385367 9.655813 10.560136 43 H 2.929260 4.299321 4.257653 5.299983 5.282683 44 H 9.813530 8.163213 10.525564 8.999675 10.154568 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282043 3.310859 0.000000 34 H 9.883825 2.593221 1.778188 0.000000 35 H 8.298846 3.058448 4.284847 4.731613 0.000000 36 H 10.024767 2.492395 4.744207 4.530221 1.775857 37 H 9.105272 2.474203 4.898338 4.856636 1.774408 38 H 8.657921 4.034870 2.573320 3.479222 3.482199 39 H 10.487616 4.308073 4.508498 4.616914 3.521164 40 H 13.918800 4.511526 6.141417 4.677858 6.460468 41 H 12.965141 5.798275 6.571215 6.156887 5.546330 42 H 11.840484 4.756661 3.631751 2.540475 6.742621 43 H 6.622558 5.156266 4.672202 5.294763 5.939024 44 H 11.140187 6.907514 4.774930 5.187967 7.120483 45 H 4.583585 6.827921 6.013215 7.077877 6.644976 46 H 4.597192 5.590514 4.285620 5.829702 3.961819 47 H 2.675919 8.947390 7.748297 9.090561 8.164302 48 H 2.675822 8.060446 6.520077 8.177894 6.189101 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154552 4.693009 2.392689 0.000000 40 H 4.968647 6.177927 6.022877 4.948371 0.000000 41 H 4.521346 6.287879 4.732908 2.493789 4.298143 42 H 6.245765 7.043005 4.521814 5.253144 4.320232 43 H 6.830255 5.623408 6.644915 8.319745 9.356402 44 H 7.183595 8.308030 3.707796 4.555670 6.826782 45 H 7.949631 6.654774 7.500729 9.294893 11.201952 46 H 5.632618 5.100844 4.220641 5.945032 9.441363 47 H 9.706932 8.492578 8.837163 10.725149 13.291804 48 H 7.933090 7.349372 6.311207 8.010031 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040896 0.000000 43 H 10.464140 7.607828 0.000000 44 H 5.538049 4.166697 9.360886 0.000000 45 H 11.637432 9.366124 2.295032 10.335524 0.000000 46 H 8.426579 7.829669 4.766111 7.324069 4.295010 47 H 13.175878 11.238858 4.714304 11.498381 2.454712 48 H 10.460517 10.016797 6.315914 8.906033 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8554259726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8133115043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3473. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 1 cycles NFock= 1 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 0.000000596 -0.000003551 -0.000002334 2 9 0.000000371 -0.000002133 -0.000000385 3 9 -0.000000280 0.000002085 0.000000542 4 8 -0.000000250 0.000001604 0.000000633 5 7 0.000000377 -0.000000958 0.000003152 6 7 0.000000182 -0.000000358 -0.000001740 7 7 -0.000000168 0.000000519 0.000004141 8 7 0.000000280 -0.000000556 0.000005941 9 7 -0.000000287 0.000002178 -0.000000608 10 6 0.000000011 0.000000244 0.000000134 11 6 0.000000029 -0.000000426 -0.000001784 12 6 0.000000225 -0.000001327 0.000001610 13 6 -0.000000041 0.000000701 0.000000172 14 6 -0.000000275 0.000001161 -0.000003136 15 6 0.000000050 -0.000001318 -0.000001796 16 6 -0.000000091 -0.000000659 0.000000096 17 6 -0.000000399 0.000002286 0.000000578 18 6 0.000000246 -0.000001600 -0.000001869 19 6 0.000000131 0.000000034 0.000000182 20 6 -0.000000553 0.000002775 0.000000715 21 6 0.000000306 -0.000001648 0.000004319 22 6 0.000000539 -0.000003285 -0.000002254 23 6 -0.000000344 0.000001645 0.000000264 24 6 0.000000091 -0.000000847 -0.000001585 25 6 0.000000132 0.000000540 0.000005740 26 6 0.000000249 -0.000001874 -0.000002075 27 6 -0.000000177 0.000000859 -0.000000859 28 6 0.000000211 -0.000001091 -0.000001773 29 6 -0.000000325 0.000001683 -0.000000622 30 6 -0.000000069 0.000000670 -0.000001132 31 6 -0.000000441 0.000001172 -0.000000748 32 1 0.000000200 -0.000001375 -0.000002221 33 1 0.000000297 -0.000001545 0.000001635 34 1 0.000000509 -0.000002613 0.000001132 35 1 -0.000000442 0.000002214 -0.000002790 36 1 -0.000000380 0.000001791 -0.000003083 37 1 -0.000000240 0.000000720 -0.000004496 38 1 -0.000000323 0.000001824 0.000001950 39 1 -0.000000570 0.000003371 0.000000796 40 1 0.000000168 -0.000001109 -0.000000172 41 1 -0.000000722 0.000004236 0.000000972 42 1 0.000000625 -0.000002903 0.000003863 43 1 0.000000716 -0.000004457 -0.000002374 44 1 -0.000000128 0.000001674 0.000006709 45 1 0.000000510 -0.000003133 -0.000002731 46 1 -0.000000291 0.000001665 -0.000000476 47 1 0.000000279 -0.000001863 -0.000002217 48 1 -0.000000534 0.000002976 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006709 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000983 RMS 0.000000174 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= 2.36D-11 DEPred=-3.20D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 8.03D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.01368343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48592 0.51408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 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0.00000 0.00000 0.00000 0.00000 -3.13720 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00298 -0.00000 -0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00001 3.13045 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D89 -2.92616 -0.00000 0.00000 -0.00001 -0.00001 -2.92617 D90 0.21705 0.00000 0.00000 -0.00001 -0.00001 0.21704 D91 0.23006 0.00000 0.00000 -0.00001 -0.00001 0.23005 D92 -2.90992 0.00000 0.00000 -0.00001 -0.00001 -2.90992 D93 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00929 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 -0.00000 0.00000 0.00000 -0.01137 D113 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000020 0.000004 NO Predicted change in Energy=-6.083818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763637 -1.700310 2.596321 2 9 0 -3.549662 -1.001940 1.765932 3 9 0 -6.991700 -0.957345 -1.399705 4 8 0 -0.814814 0.237152 -1.265059 5 7 0 -2.120082 2.019274 0.700901 6 7 0 1.556016 -1.052335 0.249751 7 7 0 -1.849509 2.725921 -0.421310 8 7 0 -3.659668 3.572225 0.623192 9 7 0 8.633962 0.988844 -1.670929 10 6 0 -1.514322 -0.222092 -0.134174 11 6 0 -0.878587 -1.580405 0.289263 12 6 0 -1.368039 0.817725 1.004594 13 6 0 -2.998793 -0.433060 -0.467717 14 6 0 -0.819071 -2.561698 -0.885888 15 6 0 0.489744 -1.407764 0.898000 16 6 0 -3.943016 -0.807242 0.486969 17 6 0 -3.470921 -0.246565 -1.766918 18 6 0 2.659364 -0.983875 1.074634 19 6 0 -5.286041 -0.989746 0.207541 20 6 0 -4.810017 -0.418996 -2.100415 21 6 0 -3.204810 2.529841 1.300446 22 6 0 2.418023 -1.299685 2.383129 23 6 0 -5.695240 -0.787689 -1.101127 24 6 0 3.954485 -0.573917 0.498165 25 6 0 -2.799876 3.644697 -0.422067 26 6 0 5.152630 -0.726746 1.207147 27 6 0 3.991132 -0.017060 -0.786130 28 6 0 6.358184 -0.324433 0.655383 29 6 0 5.191261 0.386755 -1.349517 30 6 0 6.380396 0.235405 -0.627536 31 6 0 7.626682 0.651795 -1.204654 32 1 0 -1.529853 -1.997161 1.062296 33 1 0 -0.314012 1.082022 1.108757 34 1 0 -1.736506 0.429519 1.952975 35 1 0 -0.160776 -2.178957 -1.666565 36 1 0 -1.815348 -2.714757 -1.307427 37 1 0 -0.436318 -3.526773 -0.545854 38 1 0 -1.013352 1.183818 -1.365621 39 1 0 -2.758268 0.035146 -2.532160 40 1 0 -5.982875 -1.277109 0.984410 41 1 0 -5.163859 -0.271785 -3.113463 42 1 0 -3.614322 2.120790 2.212627 43 1 0 3.102974 -1.306456 3.217968 44 1 0 -2.867304 4.390606 -1.200768 45 1 0 5.153024 -1.174202 2.194758 46 1 0 3.064948 0.097394 -1.336544 47 1 0 7.281090 -0.447569 1.210405 48 1 0 5.211005 0.819558 -2.343241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755882 4.676630 0.000000 4 O 4.599514 4.266339 6.292763 0.000000 5 N 5.073831 3.507952 6.083212 2.957140 0.000000 6 N 2.560103 5.326283 8.705927 3.094877 4.811653 7 N 5.960382 4.644512 6.400455 2.824265 1.353483 8 N 7.159504 4.716031 5.975915 4.772986 2.188155 9 N 9.347887 12.814677 15.748731 9.487315 11.060598 10 C 3.850952 2.891570 5.669553 1.406811 2.467390 11 C 2.834394 3.106416 6.372674 2.392383 3.829940 12 C 3.663078 2.941139 6.368445 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419649 2.855125 14 C 3.920808 4.113530 6.398383 2.824421 5.019545 15 C 1.744963 4.151482 7.839281 3.014373 4.312149 16 C 5.234455 1.352176 3.588391 3.734435 3.370170 17 C 6.251616 3.613560 3.610532 2.746042 3.612329 18 C 2.534284 6.247418 9.963237 4.362910 5.657003 19 C 6.542919 2.333184 2.343834 4.864740 4.395555 20 C 7.400454 4.108158 2.353839 4.134004 4.585660 21 C 5.943236 3.578977 5.813073 4.189310 1.340436 22 C 1.715501 6.006900 10.147409 5.111006 5.868541 23 C 7.498073 3.587400 1.341171 4.989562 4.889591 24 C 3.981524 7.622511 11.116110 5.149078 6.608033 25 C 7.097774 5.190448 6.301266 4.032676 2.089301 26 C 4.705410 8.724555 12.423107 6.530795 7.790330 27 C 4.969007 8.021632 11.040072 4.836436 6.610964 28 C 6.079410 9.992885 13.521958 7.446837 8.796364 29 C 6.287236 9.382869 12.256984 6.008532 7.766921 30 C 6.759307 10.289110 13.447373 7.223399 8.786641 31 C 8.190311 11.682033 14.707973 8.451889 10.024996 32 H 2.775149 2.359067 6.080661 3.304544 4.075625 33 H 3.333999 3.904383 7.419091 2.568971 2.075253 34 H 3.346758 2.317670 6.385994 3.352948 2.059645 35 H 4.388148 4.965074 6.944427 2.535065 5.202780 36 H 4.787433 3.922643 5.467324 3.117151 5.151436 37 H 3.827418 4.627316 7.092534 3.850668 5.928583 38 H 5.212760 4.584433 6.350305 0.972474 2.488644 39 H 6.458866 4.491709 4.493266 2.328812 3.846652 40 H 6.949301 2.570413 2.608444 5.836262 5.086029 41 H 8.353295 5.191075 2.597684 4.752873 5.391002 42 H 5.823621 3.155180 5.824993 4.845579 2.127998 43 H 2.452359 6.816063 11.106180 6.150555 6.684042 44 H 8.043686 6.192453 6.756538 4.633360 3.130160 45 H 4.439004 8.714948 12.667341 7.041119 8.082572 46 H 4.898490 7.388299 10.112004 3.882937 5.893160 47 H 6.779920 10.859149 14.518439 8.493552 9.732776 48 H 7.108311 9.846443 12.367443 6.149160 8.028135 6 7 8 9 10 6 N 0.000000 7 N 5.130608 0.000000 8 N 6.980642 2.254748 0.000000 9 N 7.612670 10.699633 12.769894 0.000000 10 C 3.203697 2.980869 4.424134 10.335166 0.000000 11 C 2.491527 4.471246 5.864769 10.046491 1.558355 12 C 3.552042 2.430273 3.603374 10.355082 1.549003 13 C 4.652370 3.361869 4.203468 11.780939 1.536038 14 C 3.034616 5.407083 6.926134 10.128301 2.553861 15 C 1.297494 4.929507 6.487945 8.869690 2.547053 16 C 5.509600 4.206064 4.390737 12.886536 2.574252 17 C 5.475975 3.643529 4.509036 12.168140 2.548476 18 C 1.379310 6.027468 7.803334 6.864805 4.411483 19 C 6.842473 5.100135 4.861012 14.184850 3.864185 20 C 6.815480 4.634058 4.967010 13.524313 3.842718 21 C 6.049910 2.199939 1.323682 12.302856 3.533981 22 C 2.314204 6.502477 7.985688 7.765994 4.791801 23 C 7.380760 5.253308 5.111329 14.450148 4.328392 24 C 2.458302 6.739489 8.670724 5.389313 5.516474 25 C 6.441059 1.321873 1.355381 11.804485 4.085045 26 C 3.736073 7.975132 9.822359 4.831795 6.819242 27 C 2.841590 6.462981 8.567607 4.832244 5.547712 28 C 4.873930 8.822140 10.749062 3.509357 7.912662 29 C 4.224174 7.477012 9.611334 3.509702 6.841973 30 C 5.069769 8.600962 10.653712 2.595168 7.923338 31 C 6.470884 9.732103 11.800493 1.160012 9.244866 32 H 3.327989 4.960924 5.978878 10.940287 2.140712 33 H 2.964856 2.720526 4.198845 9.370249 2.164794 34 H 3.992188 3.305066 3.917075 10.999642 2.197761 35 H 2.808722 5.334820 7.110649 9.347855 2.830129 36 H 4.068728 5.512472 6.830443 11.092199 2.771375 37 H 3.274940 6.411614 7.883681 10.194439 3.500356 38 H 3.769808 1.992226 4.082016 9.654113 1.934946 39 H 5.247351 3.538615 4.824904 11.464474 2.713653 40 H 7.577937 5.923260 5.389231 15.027884 4.725702 41 H 7.554944 5.217168 5.567908 13.930181 4.711449 42 H 6.376048 3.227751 2.152911 12.898983 3.925121 43 H 3.356780 7.350613 8.733140 7.730559 5.807936 44 H 7.162078 2.101104 2.150446 12.003006 4.923938 45 H 4.091011 8.431503 10.132223 5.633758 7.126285 46 H 2.472870 5.647893 7.818918 5.649815 4.745259 47 H 5.836529 9.803131 11.670636 3.492224 8.900449 48 H 4.856597 7.561673 9.750166 3.492463 7.155070 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900952 3.871062 2.495359 0.000000 16 C 3.166638 3.088520 1.393913 3.836911 4.492097 17 C 3.567521 3.638146 1.394850 3.628824 4.912945 18 C 3.672840 4.412555 5.890415 4.293330 2.217686 19 C 4.447608 4.387823 2.448954 4.860087 5.831910 20 C 4.745058 4.797684 2.438531 4.689765 6.168924 21 C 4.829900 2.528359 3.456534 6.032875 5.414465 22 C 3.915445 4.551708 6.182253 4.770527 2.436298 23 C 5.075602 5.073075 2.792453 5.193310 6.529551 24 C 4.941178 5.524708 7.021456 5.352916 3.586028 25 C 5.612400 3.475240 4.082861 6.531314 6.171835 26 C 6.160098 6.704143 8.326891 6.588555 4.722484 27 C 5.226344 5.711766 7.009529 5.442719 4.126750 28 C 7.354071 7.817991 9.424764 7.674233 5.972525 29 C 6.587744 6.982263 8.278083 6.710620 5.511433 30 C 7.538602 7.939848 9.404339 7.728057 6.302940 31 C 8.919310 9.263547 10.706106 9.042062 7.720027 32 H 1.093349 2.820124 2.635363 2.149264 2.110250 33 H 2.842328 1.091639 3.462484 4.184542 2.624781 34 H 2.746590 1.088989 2.863068 4.224715 3.073235 35 H 2.167667 4.191978 3.541149 1.090550 2.755886 36 H 2.171105 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017891 1.092470 2.726262 38 H 3.224551 2.424406 2.713393 3.781108 3.754940 39 H 3.755481 3.879923 2.130492 3.635148 4.939390 40 H 5.160328 5.068082 3.424301 5.640307 6.474515 41 H 5.626241 5.705583 3.422498 5.392863 7.024636 42 H 4.988228 2.864107 3.753035 6.272155 5.569767 43 H 4.950271 5.422281 7.181829 5.813752 3.495925 44 H 6.467469 4.458351 4.880820 7.254581 7.021089 45 H 6.338473 6.921598 8.607566 6.861592 4.845855 46 H 4.583636 5.064699 6.148593 4.728580 3.726977 47 H 8.289278 8.743612 10.415963 8.629982 6.865999 48 H 7.055000 7.381857 8.513955 7.065309 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796943 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390730 8.135827 2.424668 0.000000 21 C 3.513234 4.145837 6.840010 4.232429 4.778931 22 C 6.655879 7.280907 1.367531 8.011357 8.551160 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900955 7.770097 1.475710 9.254442 9.142927 25 C 4.685389 4.171432 7.312120 5.296743 4.834369 26 C 9.124467 9.134618 2.509989 10.489720 10.501857 27 C 8.074396 7.529731 2.484105 9.380802 8.907812 28 C 10.313883 10.123482 3.780463 11.671811 11.503568 29 C 9.393259 8.695327 3.763726 10.681435 10.061742 30 C 10.435615 9.928692 4.269673 11.760277 11.305881 31 C 11.783390 11.148093 5.704806 13.093027 12.514809 32 H 2.751411 3.851854 4.310040 3.981764 4.822118 33 H 4.138309 4.472217 3.620782 5.461272 5.724151 34 H 2.923599 4.159673 4.700303 4.202387 5.157171 35 H 4.563403 3.834223 4.110424 5.585234 4.990103 36 H 3.374233 3.007329 5.356605 4.161311 3.855826 37 H 4.556260 4.632448 4.321524 5.524846 5.586070 38 H 3.997416 2.871703 4.913510 5.045303 4.186119 39 H 3.350879 1.082974 6.587724 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902250 3.399921 1.083116 42 H 3.414572 4.632679 7.091764 4.060844 5.146118 43 H 7.573212 8.317966 2.212404 8.918439 9.575396 44 H 5.569850 4.710439 8.037821 6.064801 5.264577 45 H 9.262243 9.535608 2.740300 10.628130 10.875709 46 H 7.297611 6.559048 2.673466 8.561839 7.928759 47 H 11.253144 11.158431 4.654718 12.618735 12.536235 48 H 9.718676 8.766105 4.630886 10.952992 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888666 0.000000 23 C 4.793308 8.844615 0.000000 24 C 7.844264 2.537823 9.783692 0.000000 25 C 2.091393 7.716379 5.337631 8.016541 0.000000 26 C 8.969998 3.031381 11.090902 1.400558 9.219880 27 C 7.913412 3.763510 9.722083 1.400302 7.723911 28 C 10.000692 4.411473 12.189543 2.421720 10.039171 29 C 9.061409 4.946471 10.952485 2.422072 8.679437 30 C 10.042795 5.207784 12.128149 2.794146 9.795045 31 C 11.274919 6.618957 13.399867 4.229301 10.875800 32 H 4.832799 4.220995 4.847027 5.694017 5.970499 33 H 3.238772 3.841948 6.110403 4.618985 3.884617 34 H 2.644440 4.520541 5.145941 5.959089 4.136296 35 H 6.343665 4.880916 5.734600 4.919104 6.513722 36 H 6.019753 5.791723 4.337017 6.413605 6.495831 37 H 6.910568 4.656837 5.955432 5.393375 7.551935 38 H 3.704346 5.656434 5.086931 5.589520 3.184006 39 H 4.594755 7.261944 3.369083 7.390188 4.181278 40 H 4.723388 8.516573 2.161418 9.974069 6.027755 41 H 5.582972 9.420936 2.144300 9.812203 5.307623 42 H 1.080323 6.936707 4.875493 8.215088 3.150750 43 H 7.627727 1.079889 9.814901 2.942621 8.520999 44 H 3.135670 8.553269 5.901007 8.606374 1.080418 45 H 9.185484 2.744351 11.344474 2.162237 9.660134 46 H 7.223599 4.025706 8.807933 2.146646 6.914897 47 H 10.900788 5.074525 13.184991 3.404342 11.001704 48 H 9.328851 5.884770 11.093794 3.405026 8.708992 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149695 8.073705 7.528165 8.391181 33 H 5.758948 4.830408 6.833876 6.069147 6.967537 34 H 7.025197 6.364587 8.232630 7.674780 8.519438 35 H 6.212843 4.763119 7.164324 5.943711 7.049515 36 H 7.669940 6.423747 8.739158 7.662488 8.737043 37 H 6.492265 5.654921 7.606787 6.901538 7.786415 38 H 6.949008 5.179071 7.790945 6.255621 7.490779 39 H 8.783234 6.971782 9.664338 8.044706 9.337177 40 H 11.151322 10.208004 12.382148 11.535900 12.559321 41 H 11.193953 9.449614 12.122889 10.524908 11.819767 42 H 9.272480 8.450200 10.385326 9.655778 10.560095 43 H 2.929259 4.299322 4.257653 5.299984 5.282683 44 H 9.813494 8.163184 10.525517 8.999634 10.154519 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282003 3.310860 0.000000 34 H 9.883791 2.593220 1.778188 0.000000 35 H 8.298856 3.058448 4.284843 4.731611 0.000000 36 H 10.024777 2.492396 4.744206 4.530222 1.775857 37 H 9.105296 2.474203 4.898335 4.856633 1.774408 38 H 8.657895 4.034870 2.573322 3.479223 3.482199 39 H 10.487598 4.308061 4.508505 4.616922 3.521147 40 H 13.918790 4.511535 6.141415 4.677857 6.460483 41 H 12.965125 5.798265 6.571222 6.156896 5.546319 42 H 11.840436 4.756658 3.631751 2.540474 6.742621 43 H 6.622557 5.156267 4.672193 5.294751 5.939023 44 H 11.140128 6.907517 4.774928 5.187967 7.120493 45 H 4.583585 6.827927 6.013188 7.077854 6.644985 46 H 4.597192 5.590509 4.285599 5.829683 3.961815 47 H 2.675919 8.947395 7.748261 9.090530 8.164314 48 H 2.675822 8.060443 6.520045 8.177867 6.189104 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980637 4.816082 0.000000 39 H 3.154527 4.692987 2.392695 0.000000 40 H 4.968666 6.177944 6.022870 4.948371 0.000000 41 H 4.521328 6.287861 4.732910 2.493790 4.298143 42 H 6.245767 7.043004 4.521816 5.253166 4.320217 43 H 6.830257 5.623412 6.644915 8.319738 9.356405 44 H 7.183604 8.308038 3.707803 4.555713 6.826769 45 H 7.949643 6.654795 7.500717 9.294882 11.201955 46 H 5.632613 5.100847 4.220627 5.945016 9.441355 47 H 9.706945 8.492604 8.837143 10.725134 13.291801 48 H 7.933090 7.349385 6.311184 8.010012 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040921 0.000000 43 H 10.464134 7.607811 0.000000 44 H 5.538091 4.166698 9.360874 0.000000 45 H 11.637424 9.366090 2.295028 10.335490 0.000000 46 H 8.426565 7.829649 4.766112 7.324051 4.295010 47 H 13.175867 11.238813 4.714303 11.498330 2.454712 48 H 10.460500 10.016762 6.315915 8.905992 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833827 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8561154510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8140009768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1383 816. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000646 -0.000003617 -0.000002422 2 9 0.000000422 -0.000002361 -0.000000490 3 9 -0.000000405 0.000002038 0.000000497 4 8 -0.000000254 0.000001818 0.000000589 5 7 0.000000298 -0.000000765 0.000003372 6 7 0.000000076 -0.000000351 -0.000001705 7 7 0.000000092 0.000000590 0.000004349 8 7 0.000000119 -0.000000703 0.000005781 9 7 -0.000000199 0.000001896 -0.000000676 10 6 -0.000000136 0.000000165 0.000000295 11 6 0.000000057 -0.000000412 -0.000001893 12 6 0.000000185 -0.000001308 0.000001565 13 6 -0.000000096 0.000000672 0.000000235 14 6 -0.000000290 0.000001189 -0.000003089 15 6 0.000000098 -0.000001237 -0.000001722 16 6 0.000000071 -0.000000633 0.000000046 17 6 -0.000000350 0.000002489 0.000000688 18 6 0.000000237 -0.000001583 -0.000001843 19 6 0.000000089 -0.000000233 0.000000045 20 6 -0.000000614 0.000002994 0.000000713 21 6 0.000000457 -0.000001836 0.000004223 22 6 0.000000522 -0.000003233 -0.000002206 23 6 -0.000000202 0.000001619 0.000000383 24 6 0.000000086 -0.000000830 -0.000001580 25 6 0.000000012 0.000000488 0.000005602 26 6 0.000000275 -0.000001764 -0.000002070 27 6 -0.000000164 0.000000895 -0.000000846 28 6 0.000000183 -0.000001055 -0.000001998 29 6 -0.000000126 0.000001664 -0.000000532 30 6 0.000000018 0.000000639 -0.000001129 31 6 -0.000000686 0.000001324 -0.000000673 32 1 0.000000202 -0.000001444 -0.000002196 33 1 0.000000290 -0.000001520 0.000001595 34 1 0.000000523 -0.000002573 0.000001121 35 1 -0.000000459 0.000002207 -0.000002758 36 1 -0.000000391 0.000001774 -0.000003100 37 1 -0.000000226 0.000000714 -0.000004508 38 1 -0.000000243 0.000001828 0.000001933 39 1 -0.000000626 0.000003497 0.000000822 40 1 0.000000209 -0.000001214 -0.000000190 41 1 -0.000000732 0.000004333 0.000000993 42 1 0.000000592 -0.000002894 0.000003829 43 1 0.000000724 -0.000004489 -0.000002356 44 1 -0.000000169 0.000001662 0.000006678 45 1 0.000000501 -0.000003156 -0.000002685 46 1 -0.000000324 0.000001700 -0.000000473 47 1 0.000000254 -0.000001929 -0.000002232 48 1 -0.000000549 0.000002945 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006678 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000762 RMS 0.000000114 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= -3.91D-11 DEPred=-6.08D-11 R= 6.43D-01 Trust test= 6.43D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.20897724D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367493D-03 Quartic linear search produced a step of -0.19178. Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 -0.00000 0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 -0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.215227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700314 2.596319 2 9 0 -3.549659 -1.001941 1.765932 3 9 0 -6.991698 -0.957352 -1.399703 4 8 0 -0.814815 0.237162 -1.265057 5 7 0 -2.120089 2.019276 0.700903 6 7 0 1.556017 -1.052324 0.249753 7 7 0 -1.849518 2.725925 -0.421307 8 7 0 -3.659685 3.572217 0.623190 9 7 0 8.633971 0.988823 -1.670932 10 6 0 -1.514322 -0.222086 -0.134173 11 6 0 -0.878584 -1.580398 0.289262 12 6 0 -1.368041 0.817731 1.004596 13 6 0 -2.998793 -0.433056 -0.467716 14 6 0 -0.819067 -2.561690 -0.885891 15 6 0 0.489746 -1.407758 0.897999 16 6 0 -3.943014 -0.807241 0.486970 17 6 0 -3.470921 -0.246562 -1.766917 18 6 0 2.659366 -0.983871 1.074634 19 6 0 -5.286039 -0.989750 0.207541 20 6 0 -4.810017 -0.418996 -2.100414 21 6 0 -3.204822 2.529836 1.300445 22 6 0 2.418025 -1.299688 2.383128 23 6 0 -5.695239 -0.787692 -1.101125 24 6 0 3.954488 -0.573915 0.498166 25 6 0 -2.799892 3.644694 -0.422067 26 6 0 5.152631 -0.726742 1.207150 27 6 0 3.991137 -0.017064 -0.786132 28 6 0 6.358187 -0.324434 0.655385 29 6 0 5.191268 0.386746 -1.349519 30 6 0 6.380402 0.235397 -0.627537 31 6 0 7.626689 0.651780 -1.204656 32 1 0 -1.529851 -1.997156 1.062293 33 1 0 -0.314015 1.082031 1.108757 34 1 0 -1.736505 0.429523 1.952977 35 1 0 -0.160769 -2.178949 -1.666566 36 1 0 -1.815343 -2.714746 -1.307434 37 1 0 -0.436317 -3.526766 -0.545858 38 1 0 -1.013356 1.183827 -1.365618 39 1 0 -2.758270 0.035152 -2.532160 40 1 0 -5.982872 -1.277115 0.984411 41 1 0 -5.163860 -0.271785 -3.113462 42 1 0 -3.614334 2.120782 2.212626 43 1 0 3.102977 -1.306466 3.217967 44 1 0 -2.867323 4.390602 -1.200769 45 1 0 5.153025 -1.174193 2.194764 46 1 0 3.064954 0.097388 -1.336548 47 1 0 7.281092 -0.447570 1.210408 48 1 0 5.211013 0.819543 -2.343246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755881 4.676630 0.000000 4 O 4.599517 4.266339 6.292764 0.000000 5 N 5.073839 3.507949 6.083210 2.957139 0.000000 6 N 2.560102 5.326281 8.705927 3.094878 4.811654 7 N 5.960390 4.644510 6.400453 2.824263 1.353483 8 N 7.159513 4.716024 5.975902 4.772982 2.188155 9 N 9.347887 12.814680 15.748736 9.487322 11.060616 10 C 3.850955 2.891569 5.669554 1.406811 2.467389 11 C 2.834395 3.106414 6.372672 2.392384 3.829939 12 C 3.663085 2.941139 6.368446 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855122 14 C 3.920806 4.113529 6.398381 2.824422 5.019544 15 C 1.744963 4.151480 7.839280 3.014375 4.312151 16 C 5.234455 1.352176 3.588391 3.734435 3.370167 17 C 6.251618 3.613560 3.610532 2.746043 3.612327 18 C 2.534283 6.247417 9.963238 4.362914 5.657010 19 C 6.542918 2.333184 2.343834 4.864741 4.395552 20 C 7.400454 4.108158 2.353839 4.134006 4.585658 21 C 5.943244 3.578972 5.813064 4.189307 1.340436 22 C 1.715500 6.006899 10.147409 5.111010 5.868550 23 C 7.498072 3.587400 1.341171 4.989563 4.889589 24 C 3.981524 7.622511 11.116111 5.149083 6.608043 25 C 7.097783 5.190444 6.301257 4.032671 2.089301 26 C 4.705410 8.724554 12.423108 6.530799 7.790337 27 C 4.969008 8.021635 11.040076 4.836443 6.610978 28 C 6.079410 9.992885 13.521960 7.446842 8.796375 29 C 6.287237 9.382872 12.256989 6.008539 7.766938 30 C 6.759307 10.289111 13.447377 7.223405 8.786656 31 C 8.190311 11.682035 14.707977 8.451896 10.025012 32 H 2.775149 2.359065 6.080658 3.304544 4.075624 33 H 3.334010 3.904384 7.419092 2.568969 2.075253 34 H 3.346762 2.317672 6.385996 3.352948 2.059646 35 H 4.388144 4.965075 6.944430 2.535069 5.202781 36 H 4.787432 3.922644 5.467322 3.117149 5.151432 37 H 3.827414 4.627312 7.092529 3.850670 5.928582 38 H 5.212766 4.584433 6.350306 0.972474 2.488643 39 H 6.458868 4.491709 4.493266 2.328813 3.846650 40 H 6.949300 2.570413 2.608444 5.836262 5.086027 41 H 8.353295 5.191075 2.597685 4.752874 5.391000 42 H 5.823629 3.155173 5.824983 4.845576 2.127998 43 H 2.452359 6.816063 11.106180 6.150560 6.684055 44 H 8.043694 6.192448 6.756527 4.633356 3.130160 45 H 4.439003 8.714945 12.667340 7.041122 8.082577 46 H 4.898491 7.388303 10.112009 3.882945 5.893177 47 H 6.779919 10.859149 14.518440 8.493556 9.732786 48 H 7.108312 9.846447 12.367449 6.149168 8.028154 6 7 8 9 10 6 N 0.000000 7 N 5.130610 0.000000 8 N 6.980644 2.254749 0.000000 9 N 7.612670 10.699655 12.769922 0.000000 10 C 3.203697 2.980867 4.424129 10.335172 0.000000 11 C 2.491527 4.471245 5.864766 10.046490 1.558355 12 C 3.552043 2.430273 3.603374 10.355093 1.549003 13 C 4.652370 3.361866 4.203459 11.780945 1.536038 14 C 3.034616 5.407082 6.926128 10.128295 2.553861 15 C 1.297494 4.929509 6.487947 8.869690 2.547054 16 C 5.509599 4.206061 4.390727 12.886541 2.574251 17 C 5.475976 3.643527 4.509026 12.168147 2.548476 18 C 1.379310 6.027476 7.803343 6.864805 4.411486 19 C 6.842472 5.100133 4.861001 14.184854 3.864185 20 C 6.815481 4.634056 4.966997 13.524319 3.842718 21 C 6.049911 2.199939 1.323682 12.302879 3.533977 22 C 2.314204 6.502487 7.985700 7.765994 4.791804 23 C 7.380760 5.253306 5.111316 14.450154 4.328392 24 C 2.458302 6.739500 8.670737 5.389313 5.516477 25 C 6.441061 1.321873 1.355381 11.804513 4.085041 26 C 3.736074 7.975141 9.822372 4.831795 6.819244 27 C 2.841589 6.462997 8.567626 4.832244 5.547717 28 C 4.873930 8.822153 10.749079 3.509357 7.912665 29 C 4.224174 7.477032 9.611357 3.509702 6.841979 30 C 5.069769 8.600979 10.653734 2.595168 7.923343 31 C 6.470883 9.732122 11.800517 1.160012 9.244872 32 H 3.327989 4.960922 5.978873 10.940286 2.140712 33 H 2.964858 2.720524 4.198847 9.370261 2.164794 34 H 3.992186 3.305066 3.917076 10.999650 2.197761 35 H 2.808721 5.334822 7.110647 9.347847 2.830132 36 H 4.068727 5.512467 6.830433 11.092191 2.771374 37 H 3.274943 6.411614 7.883675 10.194433 3.500356 38 H 3.769811 1.992224 4.082012 9.654126 1.934946 39 H 5.247353 3.538613 4.824895 11.464482 2.713654 40 H 7.577935 5.923258 5.389221 15.027888 4.725702 41 H 7.554945 5.217165 5.567895 13.930188 4.711450 42 H 6.376049 3.227751 2.152911 12.899004 3.925117 43 H 3.356780 7.350626 8.733156 7.730561 5.807940 44 H 7.162080 2.101104 2.150446 12.003037 4.923934 45 H 4.091013 8.431510 10.132232 5.633758 7.126287 46 H 2.472868 5.647912 7.818938 5.649815 4.745265 47 H 5.836529 9.803143 11.670652 3.492224 8.900452 48 H 4.856596 7.561695 9.750192 3.492463 7.155077 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900954 3.871062 2.495359 0.000000 16 C 3.166637 3.088520 1.393913 3.836911 4.492096 17 C 3.567520 3.638146 1.394850 3.628823 4.912946 18 C 3.672840 4.412560 5.890417 4.293329 2.217687 19 C 4.447606 4.387823 2.448954 4.860086 5.831908 20 C 4.745057 4.797685 2.438531 4.689764 6.168924 21 C 4.829897 2.528359 3.456526 6.032871 5.414466 22 C 3.915445 4.551714 6.182255 4.770524 2.436298 23 C 5.075601 5.073075 2.792453 5.193308 6.529550 24 C 4.941178 5.524714 7.021459 5.352914 3.586028 25 C 5.612397 3.475239 4.082853 6.531310 6.171836 26 C 6.160099 6.704147 8.326893 6.588554 4.722484 27 C 5.226344 5.711775 7.009533 5.442714 4.126750 28 C 7.354071 7.817997 9.424767 7.674231 5.972525 29 C 6.587744 6.982273 8.278088 6.710615 5.511433 30 C 7.538602 7.939857 9.404343 7.728053 6.302940 31 C 8.919309 9.263557 10.706111 9.042057 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842331 1.091639 3.462483 4.184544 2.624786 34 H 2.746591 1.088989 2.863070 4.224716 3.073235 35 H 2.167667 4.191980 3.541153 1.090550 2.755884 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092470 2.726263 38 H 3.224552 2.424406 2.713393 3.781109 3.754942 39 H 3.755481 3.879924 2.130492 3.635147 4.939391 40 H 5.160326 5.068082 3.424301 5.640305 6.474513 41 H 5.626240 5.705584 3.422498 5.392862 7.024636 42 H 4.988225 2.864107 3.753027 6.272150 5.569767 43 H 4.950271 5.422289 7.181831 5.813749 3.495925 44 H 6.467466 4.458351 4.880812 7.254575 7.021091 45 H 6.338474 6.921600 8.607567 6.861593 4.845856 46 H 4.583636 5.064710 6.148599 4.728573 3.726977 47 H 8.289278 8.743617 10.415966 8.629980 6.865999 48 H 7.054999 7.381869 8.513961 7.065302 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796945 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513226 4.145830 6.840017 4.232421 4.778923 22 C 6.655880 7.280909 1.367531 8.011357 8.551161 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900956 7.770101 1.475710 9.254444 9.142930 25 C 4.685382 4.171424 7.312129 5.296735 4.834359 26 C 9.124467 9.134621 2.509989 10.489720 10.501859 27 C 8.074399 7.529736 2.484105 9.380805 8.907817 28 C 10.313884 10.123486 3.780463 11.671813 11.503571 29 C 9.393264 8.695333 3.763726 10.681439 10.061747 30 C 10.435619 9.928698 4.269673 11.760280 11.305887 31 C 11.783393 11.148099 5.704806 13.093031 12.514815 32 H 2.751409 3.851851 4.310040 3.981761 4.822115 33 H 4.138310 4.472216 3.620789 5.461272 5.724150 34 H 2.923601 4.159676 4.700304 4.202389 5.157174 35 H 4.563406 3.834227 4.110420 5.585236 4.990107 36 H 3.374233 3.007324 5.356604 4.161310 3.855822 37 H 4.556256 4.632445 4.321524 5.524841 5.586066 38 H 3.997416 2.871704 4.913516 5.045304 4.186120 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163299 8.902252 3.399921 1.083116 42 H 3.414563 4.632671 7.091770 4.060834 5.146109 43 H 7.573213 8.317969 2.212404 8.918440 9.575399 44 H 5.569843 4.710429 8.037830 6.064793 5.264566 45 H 9.262242 9.535610 2.740300 10.628129 10.875710 46 H 7.297615 6.559054 2.673466 8.561844 7.928765 47 H 11.253145 11.158434 4.654718 12.618735 12.536239 48 H 9.718681 8.766112 4.630886 10.952998 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888677 0.000000 23 C 4.793299 8.844615 0.000000 24 C 7.844275 2.537824 9.783694 0.000000 25 C 2.091393 7.716391 5.337622 8.016554 0.000000 26 C 8.970008 3.031380 11.090904 1.400558 9.219893 27 C 7.913427 3.763511 9.722087 1.400302 7.723930 28 C 10.000705 4.411473 12.189545 2.421720 10.039188 29 C 9.061428 4.946472 10.952490 2.422072 8.679460 30 C 10.042813 5.207785 12.128153 2.794146 9.795066 31 C 11.274939 6.618957 13.399872 4.229301 10.875825 32 H 4.832795 4.220994 4.847024 5.694017 5.970494 33 H 3.238773 3.841959 6.110403 4.618993 3.884617 34 H 2.644441 4.520544 5.145943 5.959091 4.136297 35 H 6.343664 4.880912 5.734604 4.919099 6.513721 36 H 6.019746 5.791722 4.337015 6.413602 6.495821 37 H 6.910563 4.656834 5.955427 5.393374 7.551930 38 H 3.704343 5.656441 5.086932 5.589528 3.184002 39 H 4.594749 7.261947 3.369083 7.390193 4.181270 40 H 4.723380 8.516572 2.161418 9.974069 6.027748 41 H 5.582964 9.420937 2.144300 9.812207 5.307613 42 H 1.080323 6.936717 4.875483 8.215098 3.150750 43 H 7.627741 1.079889 9.814902 2.942621 8.521015 44 H 3.135670 8.553281 5.900997 8.606388 1.080418 45 H 9.185491 2.744349 11.344474 2.162237 9.660143 46 H 7.223616 4.025708 8.807938 2.146646 6.914917 47 H 10.900800 5.074524 13.184993 3.404342 11.001720 48 H 9.328873 5.884771 11.093800 3.405026 8.709018 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435156 32 H 6.803713 6.149695 8.073705 7.528165 8.391181 33 H 5.758955 4.830419 6.833884 6.069158 6.967548 34 H 7.025198 6.364593 8.232632 7.674787 8.519443 35 H 6.212839 4.763112 7.164319 5.943703 7.049508 36 H 7.669939 6.423741 8.739155 7.662481 8.737038 37 H 6.492266 5.654917 7.606786 6.901533 7.786411 38 H 6.949015 5.179082 7.790953 6.255634 7.490790 39 H 8.783238 6.971788 9.664343 8.044713 9.337184 40 H 11.151321 10.208007 12.382148 11.535903 12.559324 41 H 11.193956 9.449620 12.122893 10.524914 11.819773 42 H 9.272489 8.450214 10.385338 9.655795 10.560111 43 H 2.929257 4.299324 4.257652 5.299986 5.282684 44 H 9.813508 8.163205 10.525536 8.999660 10.154542 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282014 3.310863 0.000000 34 H 9.883797 2.593222 1.778188 0.000000 35 H 8.298848 3.058448 4.284844 4.731613 0.000000 36 H 10.024770 2.492397 4.744205 4.530224 1.775857 37 H 9.105291 2.474201 4.898339 4.856633 1.774408 38 H 8.657907 4.034870 2.573320 3.479223 3.482203 39 H 10.487605 4.308060 4.508505 4.616924 3.521151 40 H 13.918793 4.511532 6.141415 4.677860 6.460485 41 H 12.965132 5.798263 6.571221 6.156898 5.546323 42 H 11.840454 4.756654 3.631754 2.540475 6.742620 43 H 6.622559 5.156266 4.672207 5.294756 5.939017 44 H 11.140156 6.907513 4.774927 5.187968 7.120491 45 H 4.583584 6.827927 6.013192 7.077852 6.644983 46 H 4.597191 5.590508 4.285612 5.829691 3.961806 47 H 2.675919 8.947395 7.748268 9.090531 8.164309 48 H 2.675821 8.060443 6.520058 8.177876 6.189095 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816084 0.000000 39 H 3.154522 4.692986 2.392697 0.000000 40 H 4.968665 6.177938 6.022870 4.948371 0.000000 41 H 4.521323 6.287857 4.732911 2.493789 4.298143 42 H 6.245761 7.042998 4.521814 5.253159 4.320208 43 H 6.830255 5.623408 6.644924 8.319742 9.356404 44 H 7.183594 8.308033 3.707799 4.555704 6.826762 45 H 7.949644 6.654799 7.500722 9.294886 11.201953 46 H 5.632605 5.100841 4.220641 5.945023 9.441359 47 H 9.706943 8.492604 8.837151 10.725140 13.291801 48 H 7.933082 7.349377 6.311199 8.010020 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040912 0.000000 43 H 10.464136 7.607825 0.000000 44 H 5.538079 4.166698 9.360891 0.000000 45 H 11.637427 9.366096 2.295024 10.335500 0.000000 46 H 8.426570 7.829664 4.766115 7.324072 4.295010 47 H 13.175871 11.238824 4.714301 11.498348 2.454711 48 H 10.460507 10.016782 6.315918 8.906022 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833832 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559923924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138779023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1651 1492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2836 1652. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 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 0.000000568 -0.000003533 -0.000002401 2 9 0.000000398 -0.000002275 -0.000000394 3 9 -0.000000359 0.000002051 0.000000505 4 8 -0.000000311 0.000001582 0.000000546 5 7 0.000000460 -0.000000760 0.000003581 6 7 0.000000117 -0.000000543 -0.000001660 7 7 -0.000000086 0.000000602 0.000004082 8 7 0.000000291 -0.000000770 0.000005676 9 7 -0.000000401 0.000001965 -0.000000587 10 6 0.000000042 0.000000142 0.000000191 11 6 -0.000000008 -0.000000296 -0.000001773 12 6 0.000000240 -0.000001411 0.000001511 13 6 -0.000000050 0.000000593 0.000000126 14 6 -0.000000280 0.000001197 -0.000003133 15 6 0.000000142 -0.000001191 -0.000001802 16 6 0.000000083 -0.000000793 0.000000038 17 6 -0.000000448 0.000002640 0.000000671 18 6 0.000000220 -0.000001435 -0.000001853 19 6 0.000000008 -0.000000140 0.000000039 20 6 -0.000000560 0.000002916 0.000000729 21 6 0.000000265 -0.000001680 0.000004193 22 6 0.000000552 -0.000003380 -0.000002238 23 6 -0.000000233 0.000001650 0.000000367 24 6 0.000000077 -0.000000837 -0.000001629 25 6 -0.000000050 0.000000666 0.000005828 26 6 0.000000258 -0.000001814 -0.000002118 27 6 -0.000000213 0.000000870 -0.000000807 28 6 0.000000125 -0.000001171 -0.000001738 29 6 -0.000000373 0.000001624 -0.000000624 30 6 -0.000000124 0.000000652 -0.000001041 31 6 -0.000000100 0.000001370 -0.000000922 32 1 0.000000221 -0.000001445 -0.000002188 33 1 0.000000300 -0.000001537 0.000001639 34 1 0.000000462 -0.000002566 0.000001122 35 1 -0.000000462 0.000002225 -0.000002779 36 1 -0.000000398 0.000001765 -0.000003094 37 1 -0.000000209 0.000000708 -0.000004511 38 1 -0.000000283 0.000001805 0.000001982 39 1 -0.000000541 0.000003431 0.000000823 40 1 0.000000208 -0.000001174 -0.000000166 41 1 -0.000000731 0.000004292 0.000000991 42 1 0.000000613 -0.000002892 0.000003872 43 1 0.000000706 -0.000004452 -0.000002361 44 1 -0.000000138 0.000001640 0.000006721 45 1 0.000000516 -0.000003104 -0.000002695 46 1 -0.000000286 0.000001684 -0.000000467 47 1 0.000000292 -0.000001864 -0.000002218 48 1 -0.000000520 0.000002993 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006721 RMS 0.000001849 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 0.000000036 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= 3.09D-11 DEPred=-7.22D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.13601658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.397497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700313 2.596320 2 9 0 -3.549656 -1.001957 1.765930 3 9 0 -6.991700 -0.957344 -1.399701 4 8 0 -0.814814 0.237158 -1.265057 5 7 0 -2.120088 2.019276 0.700901 6 7 0 1.556018 -1.052327 0.249754 7 7 0 -1.849518 2.725922 -0.421311 8 7 0 -3.659687 3.572216 0.623182 9 7 0 8.633970 0.988824 -1.670933 10 6 0 -1.514322 -0.222088 -0.134172 11 6 0 -0.878584 -1.580400 0.289264 12 6 0 -1.368042 0.817730 1.004596 13 6 0 -2.998793 -0.433058 -0.467716 14 6 0 -0.819067 -2.561692 -0.885888 15 6 0 0.489746 -1.407758 0.898001 16 6 0 -3.943012 -0.807250 0.486969 17 6 0 -3.470923 -0.246553 -1.766914 18 6 0 2.659367 -0.983871 1.074635 19 6 0 -5.286038 -0.989755 0.207541 20 6 0 -4.810019 -0.418983 -2.100411 21 6 0 -3.204823 2.529837 1.300441 22 6 0 2.418026 -1.299687 2.383129 23 6 0 -5.695240 -0.787688 -1.101124 24 6 0 3.954489 -0.573915 0.498166 25 6 0 -2.799892 3.644691 -0.422073 26 6 0 5.152632 -0.726742 1.207150 27 6 0 3.991137 -0.017064 -0.786131 28 6 0 6.358187 -0.324434 0.655385 29 6 0 5.191267 0.386747 -1.349519 30 6 0 6.380402 0.235398 -0.627537 31 6 0 7.626688 0.651781 -1.204657 32 1 0 -1.529850 -1.997158 1.062296 33 1 0 -0.314016 1.082029 1.108759 34 1 0 -1.736508 0.429524 1.952977 35 1 0 -0.160771 -2.178950 -1.666564 36 1 0 -1.815343 -2.714751 -1.307429 37 1 0 -0.436314 -3.526767 -0.545855 38 1 0 -1.013354 1.183824 -1.365618 39 1 0 -2.758272 0.035167 -2.532156 40 1 0 -5.982870 -1.277126 0.984409 41 1 0 -5.163863 -0.271765 -3.113457 42 1 0 -3.614335 2.120785 2.212621 43 1 0 3.102978 -1.306464 3.217968 44 1 0 -2.867322 4.390597 -1.200777 45 1 0 5.153026 -1.174193 2.194764 46 1 0 3.064954 0.097388 -1.336547 47 1 0 7.281093 -0.447569 1.210408 48 1 0 5.211012 0.819545 -2.343245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599516 4.266339 6.292764 0.000000 5 N 5.073839 3.507962 6.083206 2.957140 0.000000 6 N 2.560102 5.326278 8.705929 3.094878 4.811656 7 N 5.960390 4.644521 6.400448 2.824263 1.353484 8 N 7.159515 4.716040 5.975892 4.772982 2.188156 9 N 9.347887 12.814679 15.748736 9.487322 11.060615 10 C 3.850954 2.891568 5.669553 1.406812 2.467390 11 C 2.834394 3.106407 6.372675 2.392383 3.829940 12 C 3.663085 2.941144 6.368443 2.407166 1.449661 13 C 5.014993 2.369867 4.133616 2.419650 2.855124 14 C 3.920805 4.113518 6.398385 2.824420 5.019545 15 C 1.744963 4.151476 7.839282 3.014373 4.312151 16 C 5.234454 1.352176 3.588391 3.734435 3.370174 17 C 6.251620 3.613560 3.610532 2.746042 3.612319 18 C 2.534283 6.247414 9.963239 4.362913 5.657010 19 C 6.542918 2.333184 2.343834 4.864741 4.395556 20 C 7.400457 4.108158 2.353839 4.134005 4.585650 21 C 5.943246 3.578988 5.813057 4.189307 1.340436 22 C 1.715500 6.006897 10.147411 5.111009 5.868551 23 C 7.498074 3.587400 1.341171 4.989562 4.889586 24 C 3.981524 7.622508 11.116112 5.149082 6.608042 25 C 7.097783 5.190457 6.301249 4.032671 2.089301 26 C 4.705410 8.724552 12.423109 6.530798 7.790338 27 C 4.969008 8.021633 11.040077 4.836442 6.610977 28 C 6.079410 9.992883 13.521961 7.446841 8.796375 29 C 6.287236 9.382871 12.256989 6.008538 7.766936 30 C 6.759308 10.289110 13.447378 7.223405 8.786655 31 C 8.190311 11.682034 14.707977 8.451895 10.025011 32 H 2.775148 2.359056 6.080662 3.304544 4.075626 33 H 3.334008 3.904388 7.419089 2.568970 2.075253 34 H 3.346765 2.317678 6.385992 3.352949 2.059645 35 H 4.388145 4.965065 6.944431 2.535066 5.202780 36 H 4.787432 3.922632 5.467327 3.117149 5.151434 37 H 3.827413 4.627301 7.092536 3.850668 5.928582 38 H 5.212764 4.584437 6.350306 0.972474 2.488643 39 H 6.458872 4.491709 4.493266 2.328812 3.846638 40 H 6.949299 2.570413 2.608444 5.836262 5.086033 41 H 8.353299 5.191075 2.597685 4.752874 5.390989 42 H 5.823632 3.155191 5.824976 4.845577 2.127998 43 H 2.452358 6.816061 11.106182 6.150560 6.684055 44 H 8.043695 6.192461 6.756518 4.633355 3.130160 45 H 4.439003 8.714943 12.667342 7.041121 8.082577 46 H 4.898491 7.388301 10.112009 3.882943 5.893175 47 H 6.779919 10.859147 14.518441 8.493556 9.732786 48 H 7.108312 9.846446 12.367448 6.149167 8.028151 6 7 8 9 10 6 N 0.000000 7 N 5.130610 0.000000 8 N 6.980645 2.254748 0.000000 9 N 7.612670 10.699653 12.769921 0.000000 10 C 3.203698 2.980867 4.424129 10.335172 0.000000 11 C 2.491527 4.471245 5.864766 10.046491 1.558355 12 C 3.552045 2.430273 3.603374 10.355094 1.549003 13 C 4.652371 3.361866 4.203458 11.780945 1.536038 14 C 3.034616 5.407081 6.926127 10.128295 2.553861 15 C 1.297494 4.929508 6.487947 8.869691 2.547054 16 C 5.509598 4.206067 4.390735 12.886540 2.574251 17 C 5.475979 3.643516 4.509011 12.168147 2.548476 18 C 1.379310 6.027476 7.803344 6.864806 4.411486 19 C 6.842472 5.100136 4.861004 14.184854 3.864185 20 C 6.815484 4.634045 4.966980 13.524320 3.842718 21 C 6.049913 2.199939 1.323682 12.302878 3.533978 22 C 2.314203 6.502488 7.985702 7.765994 4.791804 23 C 7.380761 5.253302 5.111308 14.450154 4.328392 24 C 2.458302 6.739499 8.670738 5.389313 5.516477 25 C 6.441062 1.321873 1.355381 11.804511 4.085041 26 C 3.736074 7.975141 9.822373 4.831795 6.819244 27 C 2.841589 6.462995 8.567625 4.832245 5.547717 28 C 4.873930 8.822152 10.749080 3.509357 7.912666 29 C 4.224174 7.477029 9.611355 3.509702 6.841979 30 C 5.069769 8.600978 10.653733 2.595168 7.923343 31 C 6.470884 9.732121 11.800517 1.160012 9.244872 32 H 3.327989 4.960923 5.978875 10.940286 2.140712 33 H 2.964859 2.720526 4.198848 9.370263 2.164794 34 H 3.992190 3.305066 3.917075 10.999653 2.197762 35 H 2.808721 5.334819 7.110644 9.347849 2.830130 36 H 4.068728 5.512467 6.830433 11.092193 2.771374 37 H 3.274940 6.411613 7.883675 10.194431 3.500355 38 H 3.769809 1.992223 4.082012 9.654124 1.934946 39 H 5.247357 3.538596 4.824875 11.464482 2.713654 40 H 7.577934 5.923263 5.389229 15.027888 4.725702 41 H 7.554949 5.217151 5.567872 13.930189 4.711450 42 H 6.376052 3.227751 2.152911 12.899005 3.925118 43 H 3.356780 7.350626 8.733159 7.730561 5.807940 44 H 7.162080 2.101104 2.150446 12.003034 4.923933 45 H 4.091012 8.431510 10.132234 5.633758 7.126287 46 H 2.472869 5.647909 7.818936 5.649816 4.745264 47 H 5.836529 9.803142 11.670654 3.492224 8.900452 48 H 4.856596 7.561692 9.750189 3.492464 7.155076 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166634 3.088523 1.393913 3.836905 4.492094 17 C 3.567525 3.638141 1.394850 3.628831 4.912949 18 C 3.672840 4.412561 5.890417 4.293329 2.217687 19 C 4.447605 4.387824 2.448954 4.860083 5.831908 20 C 4.745062 4.797680 2.438531 4.689773 6.168927 21 C 4.829897 2.528359 3.456526 6.032871 5.414467 22 C 3.915445 4.551716 6.182256 4.770524 2.436298 23 C 5.075603 5.073073 2.792453 5.193311 6.529551 24 C 4.941178 5.524715 7.021459 5.352914 3.586028 25 C 5.612397 3.475240 4.082853 6.531308 6.171836 26 C 6.160099 6.704149 8.326893 6.588553 4.722484 27 C 5.226344 5.711776 7.009533 5.442714 4.126750 28 C 7.354071 7.817999 9.424767 7.674231 5.972525 29 C 6.587744 6.982273 8.278088 6.710615 5.511433 30 C 7.538602 7.939858 9.404343 7.728053 6.302940 31 C 8.919310 9.263558 10.706111 9.042057 7.720027 32 H 1.093349 2.820125 2.635362 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184543 2.624785 34 H 2.746592 1.088989 2.863069 4.224717 3.073238 35 H 2.167667 4.191979 3.541150 1.090550 2.755885 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224551 2.424406 2.713393 3.781108 3.754940 39 H 3.755488 3.879917 2.130492 3.635160 4.939396 40 H 5.160324 5.068084 3.424301 5.640301 6.474511 41 H 5.626246 5.705578 3.422498 5.392873 7.024640 42 H 4.988227 2.864108 3.753027 6.272151 5.569769 43 H 4.950271 5.422290 7.181832 5.813748 3.495925 44 H 6.467465 4.458351 4.880811 7.254573 7.021090 45 H 6.338474 6.921602 8.607568 6.861593 4.845856 46 H 4.583636 5.064710 6.148598 4.728574 3.726977 47 H 8.289278 8.743619 10.415966 8.629980 6.865999 48 H 7.054999 7.381869 8.513960 7.065302 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796947 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513233 4.145818 6.840019 4.232424 4.778910 22 C 6.655879 7.280911 1.367531 8.011357 8.551164 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900955 7.770102 1.475710 9.254443 9.142932 25 C 4.685389 4.171410 7.312129 5.296738 4.834344 26 C 9.124467 9.134623 2.509989 10.489720 10.501861 27 C 8.074398 7.529736 2.484105 9.380804 8.907818 28 C 10.313884 10.123488 3.780463 11.671812 11.503573 29 C 9.393263 8.695333 3.763726 10.681438 10.061748 30 C 10.435618 9.928698 4.269673 11.760280 11.305887 31 C 11.783393 11.148099 5.704806 13.093031 12.514815 32 H 2.751406 3.851858 4.310039 3.981760 4.822121 33 H 4.138311 4.472213 3.620789 5.461272 5.724147 34 H 2.923603 4.159671 4.700307 4.202388 5.157169 35 H 4.563400 3.834232 4.110421 5.585232 4.990112 36 H 3.374226 3.007337 5.356604 4.161306 3.855834 37 H 4.556252 4.632455 4.321522 5.524840 5.586077 38 H 3.997419 2.871700 4.913514 5.045305 4.186117 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414571 4.632662 7.091773 4.060837 5.146098 43 H 7.573213 8.317970 2.212404 8.918440 9.575401 44 H 5.569849 4.710414 8.037830 6.064795 5.264549 45 H 9.262242 9.535612 2.740300 10.628129 10.875713 46 H 7.297614 6.559054 2.673466 8.561843 7.928766 47 H 11.253145 11.158436 4.654718 12.618735 12.536240 48 H 9.718680 8.766112 4.630886 10.952997 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793292 8.844617 0.000000 24 C 7.844276 2.537824 9.783695 0.000000 25 C 2.091393 7.716392 5.337615 8.016554 0.000000 26 C 8.970009 3.031380 11.090905 1.400558 9.219893 27 C 7.913427 3.763511 9.722087 1.400302 7.723928 28 C 10.000707 4.411473 12.189546 2.421720 10.039187 29 C 9.061427 4.946472 10.952490 2.422072 8.679458 30 C 10.042813 5.207785 12.128154 2.794146 9.795064 31 C 11.274939 6.618958 13.399872 4.229301 10.875823 32 H 4.832797 4.220994 4.847028 5.694017 5.970495 33 H 3.238774 3.841959 6.110401 4.618994 3.884619 34 H 2.644441 4.520548 5.145940 5.959095 4.136296 35 H 6.343662 4.880913 5.734604 4.919100 6.513717 36 H 6.019746 5.791721 4.337019 6.413603 6.495821 37 H 6.910564 4.656833 5.955433 5.393372 7.551929 38 H 3.704343 5.656439 5.086931 5.589525 3.184001 39 H 4.594734 7.261950 3.369083 7.390195 4.181249 40 H 4.723387 8.516571 2.161418 9.974068 6.027755 41 H 5.582947 9.420941 2.144300 9.812209 5.307592 42 H 1.080323 6.936720 4.875478 8.215100 3.150750 43 H 7.627744 1.079889 9.814903 2.942622 8.521016 44 H 3.135670 8.553282 5.900990 8.606387 1.080418 45 H 9.185493 2.744350 11.344476 2.162237 9.660144 46 H 7.223615 4.025708 8.807938 2.146646 6.914914 47 H 10.900802 5.074524 13.184994 3.404342 11.001720 48 H 9.328871 5.884771 11.093800 3.405026 8.709014 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149695 8.073705 7.528165 8.391181 33 H 5.758956 4.830419 6.833885 6.069159 6.967549 34 H 7.025202 6.364595 8.232636 7.674789 8.519446 35 H 6.212841 4.763113 7.164320 5.943705 7.049510 36 H 7.669939 6.423743 8.739156 7.662483 8.737040 37 H 6.492264 5.654916 7.606784 6.901532 7.786410 38 H 6.949013 5.179079 7.790951 6.255631 7.490788 39 H 8.783240 6.971790 9.664345 8.044714 9.337185 40 H 11.151321 10.208006 12.382148 11.535903 12.559323 41 H 11.193959 9.449621 12.122895 10.524915 11.819774 42 H 9.272492 8.450214 10.385340 9.655795 10.560112 43 H 2.929258 4.299325 4.257653 5.299986 5.282685 44 H 9.813508 8.163202 10.525535 8.999656 10.154540 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282016 3.310862 0.000000 34 H 9.883800 2.593223 1.778188 0.000000 35 H 8.298850 3.058448 4.284844 4.731613 0.000000 36 H 10.024772 2.492397 4.744206 4.530224 1.775857 37 H 9.105289 2.474201 4.898337 4.856635 1.774408 38 H 8.657904 4.034870 2.573320 3.479223 3.482199 39 H 10.487606 4.308067 4.508499 4.616918 3.521161 40 H 13.918792 4.511530 6.141416 4.677860 6.460479 41 H 12.965132 5.798271 6.571216 6.156892 5.546331 42 H 11.840455 4.756656 3.631754 2.540475 6.742619 43 H 6.622559 5.156266 4.672206 5.294760 5.939019 44 H 11.140154 6.907513 4.774929 5.187967 7.120486 45 H 4.583585 6.827927 6.013193 7.077856 6.644985 46 H 4.597191 5.590509 4.285612 5.829693 3.961808 47 H 2.675919 8.947394 7.748269 9.090535 8.164311 48 H 2.675822 8.060443 6.520058 8.177877 6.189096 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980635 4.816082 0.000000 39 H 3.154539 4.693000 2.392689 0.000000 40 H 4.968659 6.177935 6.022873 4.948371 0.000000 41 H 4.521339 6.287872 4.732906 2.493789 4.298143 42 H 6.245761 7.043000 4.521814 5.253147 4.320215 43 H 6.830254 5.623406 6.644922 8.319745 9.356404 44 H 7.183593 8.308031 3.707798 4.555682 6.826768 45 H 7.949644 6.654796 7.500720 9.294888 11.201952 46 H 5.632607 5.100840 4.220637 5.945024 9.441358 47 H 9.706943 8.492602 8.837149 10.725141 13.291800 48 H 7.933084 7.349376 6.311195 8.010020 11.864751 41 42 43 44 45 41 H 0.000000 42 H 6.040897 0.000000 43 H 10.464139 7.607829 0.000000 44 H 5.538056 4.166697 9.360892 0.000000 45 H 11.637430 9.366099 2.295025 10.335500 0.000000 46 H 8.426572 7.829664 4.766115 7.324068 4.295010 47 H 13.175873 11.238827 4.714302 11.498347 2.454711 48 H 10.460507 10.016781 6.315918 8.906017 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560121530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138976631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000594 -0.000003583 -0.000002340 2 9 0.000000423 -0.000002320 -0.000000359 3 9 -0.000000314 0.000002030 0.000000505 4 8 -0.000000317 0.000001741 0.000000688 5 7 0.000000275 -0.000001013 0.000003242 6 7 -0.000000066 -0.000000282 -0.000001618 7 7 0.000000043 0.000000683 0.000004236 8 7 0.000000304 -0.000000792 0.000005763 9 7 -0.000000343 0.000001946 -0.000000632 10 6 -0.000000002 0.000000185 0.000000105 11 6 0.000000067 -0.000000365 -0.000001703 12 6 0.000000258 -0.000001367 0.000001514 13 6 -0.000000093 0.000000758 0.000000281 14 6 -0.000000276 0.000001177 -0.000003129 15 6 0.000000218 -0.000001318 -0.000001979 16 6 0.000000047 -0.000000427 -0.000000019 17 6 -0.000000431 0.000002356 0.000000559 18 6 0.000000306 -0.000001662 -0.000001840 19 6 0.000000022 -0.000000164 0.000000059 20 6 -0.000000485 0.000002914 0.000000715 21 6 0.000000284 -0.000001602 0.000004341 22 6 0.000000527 -0.000003259 -0.000002208 23 6 -0.000000318 0.000001605 0.000000391 24 6 0.000000098 -0.000000810 -0.000001588 25 6 -0.000000006 0.000000557 0.000005694 26 6 0.000000267 -0.000001810 -0.000002093 27 6 -0.000000176 0.000000908 -0.000000839 28 6 0.000000175 -0.000001102 -0.000001814 29 6 -0.000000333 0.000001625 -0.000000627 30 6 -0.000000122 0.000000614 -0.000001084 31 6 -0.000000289 0.000001370 -0.000000778 32 1 0.000000183 -0.000001408 -0.000002206 33 1 0.000000310 -0.000001497 0.000001664 34 1 0.000000479 -0.000002634 0.000001099 35 1 -0.000000455 0.000002205 -0.000002769 36 1 -0.000000390 0.000001777 -0.000003099 37 1 -0.000000229 0.000000710 -0.000004519 38 1 -0.000000264 0.000001834 0.000001961 39 1 -0.000000612 0.000003402 0.000000819 40 1 0.000000198 -0.000001159 -0.000000165 41 1 -0.000000734 0.000004269 0.000000978 42 1 0.000000611 -0.000002931 0.000003852 43 1 0.000000738 -0.000004451 -0.000002359 44 1 -0.000000131 0.000001662 0.000006713 45 1 0.000000503 -0.000003129 -0.000002685 46 1 -0.000000299 0.000001671 -0.000000486 47 1 0.000000278 -0.000001874 -0.000002220 48 1 -0.000000521 0.000002959 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000034 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= -4.27D-11 DEPred=-4.40D-12 R= 9.72D+00 Trust test= 9.72D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.27555454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06031 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 -0.00000 0.00000 0.00000 0.00000 -2.84359 D6 -0.75781 -0.00000 0.00000 0.00000 0.00000 -0.75781 D7 1.35526 0.00000 0.00000 0.00000 0.00000 1.35526 D8 3.03750 -0.00000 0.00000 0.00000 0.00000 3.03750 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02779 D11 1.05868 -0.00000 0.00000 -0.00001 -0.00001 1.05868 D12 3.12169 -0.00000 0.00000 -0.00001 -0.00001 3.12169 D13 1.97369 -0.00000 0.00000 -0.00000 -0.00000 1.97369 D14 -2.22302 0.00000 0.00000 -0.00000 -0.00000 -2.22302 D15 -0.16001 0.00000 0.00000 -0.00000 -0.00000 -0.16001 D16 -0.01593 0.00000 0.00000 0.00000 0.00000 -0.01592 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 -0.00000 0.00000 -0.00000 -0.00000 -3.02910 D19 0.11910 -0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 -0.00000 -0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 -0.00000 -0.00000 -0.92186 D31 1.25000 -0.00000 0.00000 -0.00000 -0.00000 1.25000 D32 -2.98756 0.00000 0.00000 -0.00000 -0.00000 -2.98756 D33 -2.99269 -0.00000 0.00000 -0.00000 -0.00000 -2.99269 D34 -0.82083 -0.00000 0.00000 -0.00000 -0.00000 -0.82083 D35 1.22480 0.00000 0.00000 -0.00000 -0.00000 1.22480 D36 1.17418 -0.00000 0.00000 -0.00000 -0.00000 1.17418 D37 -2.93714 -0.00000 0.00000 -0.00000 -0.00000 -2.93715 D38 -0.89151 0.00000 0.00000 -0.00000 -0.00000 -0.89152 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96153 0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99850 0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20053 -0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97240 -0.00000 0.00000 0.00000 0.00000 -2.97240 D47 1.20355 -0.00000 0.00000 0.00000 0.00000 1.20356 D48 -3.07215 0.00000 0.00000 0.00001 0.00001 -3.07214 D49 0.06286 0.00000 0.00000 0.00002 0.00002 0.06287 D50 1.14811 0.00000 0.00000 0.00001 0.00001 1.14812 D51 -2.00006 0.00000 0.00000 0.00002 0.00002 -2.00005 D52 -0.97059 0.00000 0.00000 0.00001 0.00001 -0.97058 D53 2.16441 0.00000 0.00000 0.00002 0.00002 2.16443 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98386 0.00000 0.00000 -0.00000 -0.00000 -0.98386 D56 -3.07145 0.00000 0.00000 -0.00000 -0.00000 -3.07146 D57 -1.07271 -0.00000 0.00000 -0.00000 -0.00000 -1.07271 D58 3.10805 -0.00000 0.00000 -0.00000 -0.00000 3.10805 D59 1.02045 -0.00000 0.00000 -0.00000 -0.00000 1.02045 D60 -3.12422 -0.00000 0.00000 -0.00000 -0.00000 -3.12423 D61 1.05654 -0.00000 0.00000 -0.00000 -0.00000 1.05654 D62 -1.03106 -0.00000 0.00000 -0.00000 -0.00000 -1.03106 D63 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 D64 -1.22259 0.00000 0.00000 0.00000 0.00000 -1.22259 D65 -2.17092 0.00000 0.00000 0.00000 0.00000 -2.17091 D66 0.95982 0.00000 0.00000 0.00000 0.00000 0.95982 D67 -0.10487 0.00000 0.00000 0.00000 0.00000 -0.10487 D68 3.02586 0.00000 0.00000 0.00000 0.00000 3.02587 D69 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D70 3.13075 0.00000 0.00000 0.00000 0.00000 3.13076 D71 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D72 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D74 0.01635 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D77 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13720 0.00000 0.00000 -0.00000 -0.00000 -3.13720 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92618 -0.00000 0.00000 -0.00000 -0.00000 -2.92618 D90 0.21703 -0.00000 0.00000 -0.00000 -0.00000 0.21703 D91 0.23004 0.00000 0.00000 -0.00000 -0.00000 0.23004 D92 -2.90994 0.00000 0.00000 -0.00000 -0.00000 -2.90994 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.949693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700317 2.596320 2 9 0 -3.549666 -1.001931 1.765933 3 9 0 -6.991694 -0.957358 -1.399715 4 8 0 -0.814814 0.237163 -1.265054 5 7 0 -2.120087 2.019278 0.700908 6 7 0 1.556016 -1.052324 0.249754 7 7 0 -1.849512 2.725929 -0.421300 8 7 0 -3.659684 3.572218 0.623192 9 7 0 8.633967 0.988825 -1.670939 10 6 0 -1.514322 -0.222085 -0.134170 11 6 0 -0.878586 -1.580398 0.289265 12 6 0 -1.368042 0.817731 1.004600 13 6 0 -2.998792 -0.433055 -0.467716 14 6 0 -0.819070 -2.561690 -0.885887 15 6 0 0.489745 -1.407758 0.898001 16 6 0 -3.943016 -0.807236 0.486969 17 6 0 -3.470916 -0.246567 -1.766919 18 6 0 2.659366 -0.983872 1.074635 19 6 0 -5.286041 -0.989746 0.207536 20 6 0 -4.810011 -0.419003 -2.100420 21 6 0 -3.204824 2.529836 1.300447 22 6 0 2.418026 -1.299691 2.383128 23 6 0 -5.695236 -0.787695 -1.101133 24 6 0 3.954487 -0.573915 0.498165 25 6 0 -2.799886 3.644699 -0.422060 26 6 0 5.152631 -0.726741 1.207148 27 6 0 3.991134 -0.017064 -0.786133 28 6 0 6.358186 -0.324433 0.655382 29 6 0 5.191264 0.386747 -1.349521 30 6 0 6.380399 0.235399 -0.627540 31 6 0 7.626685 0.651782 -1.204661 32 1 0 -1.529852 -1.997155 1.062297 33 1 0 -0.314015 1.082030 1.108763 34 1 0 -1.736508 0.429523 1.952980 35 1 0 -0.160775 -2.178948 -1.666564 36 1 0 -1.815347 -2.714749 -1.307427 37 1 0 -0.436317 -3.526765 -0.545854 38 1 0 -1.013352 1.183828 -1.365613 39 1 0 -2.758262 0.035143 -2.532161 40 1 0 -5.982876 -1.277108 0.984405 41 1 0 -5.163850 -0.271799 -3.113470 42 1 0 -3.614339 2.120779 2.212624 43 1 0 3.102979 -1.306470 3.217966 44 1 0 -2.867313 4.390609 -1.200760 45 1 0 5.153026 -1.174192 2.194762 46 1 0 3.064951 0.097387 -1.336547 47 1 0 7.281092 -0.447568 1.210404 48 1 0 5.211008 0.819544 -2.343248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447685 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599517 4.266339 6.292763 0.000000 5 N 5.073841 3.507944 6.083217 2.957140 0.000000 6 N 2.560102 5.326286 8.705924 3.094875 4.811654 7 N 5.960391 4.644508 6.400464 2.824267 1.353484 8 N 7.159516 4.716016 5.975910 4.772982 2.188155 9 N 9.347888 12.814683 15.748729 9.487317 11.060613 10 C 3.850956 2.891570 5.669554 1.406811 2.467390 11 C 2.834395 3.106419 6.372670 2.392384 3.829940 12 C 3.663087 2.941136 6.368449 2.407166 1.449661 13 C 5.014995 2.369867 4.133616 2.419649 2.855125 14 C 3.920804 4.113533 6.398374 2.824423 5.019545 15 C 1.744963 4.151487 7.839279 3.014373 4.312151 16 C 5.234461 1.352176 3.588391 3.734435 3.370166 17 C 6.251618 3.613560 3.610532 2.746042 3.612335 18 C 2.534284 6.247423 9.963236 4.362911 5.657009 19 C 6.542924 2.333184 2.343834 4.864740 4.395554 20 C 7.400455 4.108158 2.353839 4.134004 4.585667 21 C 5.943248 3.578962 5.813070 4.189307 1.340436 22 C 1.715500 6.006908 10.147410 5.111008 5.868551 23 C 7.498076 3.587400 1.341171 4.989562 4.889595 24 C 3.981524 7.622516 11.116108 5.149079 6.608041 25 C 7.097784 5.190439 6.301269 4.032673 2.089301 26 C 4.705410 8.724560 12.423106 6.530795 7.790336 27 C 4.969008 8.021638 11.040071 4.836438 6.610976 28 C 6.079410 9.992890 13.521957 7.446837 8.796373 29 C 6.287237 9.382875 12.256982 6.008534 7.766935 30 C 6.759308 10.289115 13.447372 7.223401 8.786653 31 C 8.190311 11.682038 14.707971 8.451891 10.025010 32 H 2.775149 2.359072 6.080658 3.304545 4.075624 33 H 3.334010 3.904382 7.419094 2.568970 2.075253 34 H 3.346767 2.317669 6.385999 3.352948 2.059645 35 H 4.388144 4.965076 6.944419 2.535068 5.202781 36 H 4.787430 3.922645 5.467313 3.117153 5.151435 37 H 3.827411 4.627320 7.092524 3.850670 5.928582 38 H 5.212765 4.584432 6.350308 0.972474 2.488644 39 H 6.458865 4.491709 4.493266 2.328812 3.846660 40 H 6.949308 2.570413 2.608444 5.836262 5.086027 41 H 8.353294 5.191075 2.597685 4.752873 5.391011 42 H 5.823633 3.155160 5.824985 4.845575 2.127998 43 H 2.452358 6.816072 11.106183 6.150559 6.684056 44 H 8.043695 6.192444 6.756542 4.633358 3.130160 45 H 4.439004 8.714953 12.667340 7.041119 8.082575 46 H 4.898491 7.388304 10.112002 3.882940 5.893175 47 H 6.779919 10.859155 14.518437 8.493552 9.732784 48 H 7.108312 9.846449 12.367440 6.149163 8.028151 6 7 8 9 10 6 N 0.000000 7 N 5.130608 0.000000 8 N 6.980643 2.254749 0.000000 9 N 7.612670 10.699648 12.769918 0.000000 10 C 3.203696 2.980870 4.424129 10.335169 0.000000 11 C 2.491527 4.471247 5.864765 10.046490 1.558355 12 C 3.552043 2.430273 3.603374 10.355093 1.549003 13 C 4.652369 3.361872 4.203460 11.780941 1.536038 14 C 3.034617 5.407085 6.926128 10.128295 2.553861 15 C 1.297494 4.929508 6.487947 8.869690 2.547054 16 C 5.509600 4.206064 4.390724 12.886540 2.574252 17 C 5.475971 3.643539 4.509034 12.168139 2.548476 18 C 1.379310 6.027473 7.803343 6.864806 4.411485 19 C 6.842473 5.100138 4.861000 14.184852 3.864185 20 C 6.815476 4.634069 4.967008 13.524310 3.842718 21 C 6.049911 2.199939 1.323682 12.302878 3.533976 22 C 2.314203 6.502486 7.985703 7.765995 4.791804 23 C 7.380757 5.253316 5.111322 14.450147 4.328392 24 C 2.458302 6.739495 8.670736 5.389313 5.516476 25 C 6.441059 1.321873 1.355381 11.804505 4.085043 26 C 3.736074 7.975136 9.822371 4.831795 6.819243 27 C 2.841589 6.462992 8.567623 4.832244 5.547715 28 C 4.873931 8.822146 10.749077 3.509358 7.912664 29 C 4.224173 7.477025 9.611354 3.509702 6.841977 30 C 5.069769 8.600972 10.653731 2.595168 7.923341 31 C 6.470883 9.732115 11.800514 1.160012 9.244869 32 H 3.327989 4.960924 5.978872 10.940286 2.140712 33 H 2.964858 2.720524 4.198847 9.370262 2.164794 34 H 3.992188 3.305066 3.917076 10.999652 2.197761 35 H 2.808723 5.334823 7.110644 9.347849 2.830130 36 H 4.068728 5.512474 6.830434 11.092193 2.771375 37 H 3.274941 6.411616 7.883675 10.194431 3.500356 38 H 3.769807 1.992227 4.082013 9.654119 1.934946 39 H 5.247345 3.538629 4.824906 11.464471 2.713653 40 H 7.577937 5.923260 5.389217 15.027887 4.725702 41 H 7.554938 5.217182 5.567910 13.930176 4.711449 42 H 6.376050 3.227751 2.152911 12.899007 3.925115 43 H 3.356780 7.350624 8.733160 7.730562 5.807941 44 H 7.162078 2.101104 2.150446 12.003026 4.923936 45 H 4.091013 8.431504 10.132231 5.633758 7.126286 46 H 2.472868 5.647908 7.818935 5.649815 4.745262 47 H 5.836529 9.803136 11.670650 3.492225 8.900451 48 H 4.856596 7.561689 9.750188 3.492463 7.155074 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528147 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900954 3.871062 2.495359 0.000000 16 C 3.166639 3.088520 1.393913 3.836911 4.492099 17 C 3.567517 3.638149 1.394850 3.628816 4.912943 18 C 3.672840 4.412561 5.890416 4.293329 2.217687 19 C 4.447607 4.387824 2.448954 4.860084 5.831911 20 C 4.745054 4.797688 2.438531 4.689756 6.168921 21 C 4.829895 2.528359 3.456526 6.032869 5.414467 22 C 3.915445 4.551717 6.182257 4.770524 2.436298 23 C 5.075599 5.073078 2.792454 5.193302 6.529549 24 C 4.941178 5.524714 7.021457 5.352915 3.586028 25 C 5.612398 3.475239 4.082857 6.531312 6.171836 26 C 6.160099 6.704147 8.326892 6.588554 4.722485 27 C 5.226344 5.711775 7.009530 5.442714 4.126750 28 C 7.354071 7.817997 9.424765 7.674232 5.972525 29 C 6.587743 6.982272 8.278085 6.710615 5.511432 30 C 7.538602 7.939857 9.404340 7.728053 6.302940 31 C 8.919309 9.263557 10.706107 9.042057 7.720026 32 H 1.093349 2.820123 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184544 2.624785 34 H 2.746590 1.088989 2.863070 4.224715 3.073237 35 H 2.167667 4.191979 3.541147 1.090550 2.755885 36 H 2.171105 4.245463 2.704031 1.092561 3.447548 37 H 2.163648 4.706024 4.017888 1.092471 2.726262 38 H 3.224551 2.424406 2.713393 3.781110 3.754940 39 H 3.755476 3.879927 2.130492 3.635137 4.939385 40 H 5.160328 5.068082 3.424301 5.640305 6.474517 41 H 5.626236 5.705588 3.422498 5.392851 7.024631 42 H 4.988222 2.864107 3.753024 6.272146 5.569768 43 H 4.950271 5.422292 7.181833 5.813748 3.495925 44 H 6.467467 4.458351 4.880817 7.254579 7.021090 45 H 6.338474 6.921601 8.607567 6.861594 4.845857 46 H 4.583635 5.064710 6.148595 4.728573 3.726977 47 H 8.289278 8.743617 10.415964 8.629981 6.865999 48 H 7.054998 7.381869 8.513956 7.065302 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630838 6.796941 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390730 8.135825 2.424668 0.000000 21 C 3.513221 4.145835 6.840019 4.232419 4.778930 22 C 6.655885 7.280907 1.367531 8.011362 8.551160 23 C 2.364894 2.384049 8.635498 1.385959 1.384967 24 C 7.900957 7.770095 1.475710 9.254444 9.142924 25 C 4.685382 4.171436 7.312127 5.296738 4.834374 26 C 9.124470 9.134616 2.509989 10.489722 10.501854 27 C 8.074398 7.529729 2.484105 9.380803 8.907809 28 C 10.313886 10.123481 3.780463 11.671813 11.503565 29 C 9.393262 8.695325 3.763726 10.681436 10.061739 30 C 10.435618 9.928691 4.269673 11.760279 11.305879 31 C 11.783393 11.148091 5.704806 13.093029 12.514806 32 H 2.751413 3.851851 4.310040 3.981764 4.822114 33 H 4.138309 4.472219 3.620789 5.461273 5.724154 34 H 2.923601 4.159678 4.700307 4.202390 5.157177 35 H 4.563403 3.834215 4.110422 5.585231 4.990093 36 H 3.374231 3.007319 5.356604 4.161306 3.855814 37 H 4.556259 4.632439 4.321521 5.524842 5.586059 38 H 3.997416 2.871707 4.913511 5.045304 4.186123 39 H 3.350879 1.082974 6.587721 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410000 41 H 3.839308 2.163298 8.902246 3.399921 1.083116 42 H 3.414556 4.632673 7.091774 4.060828 5.146113 43 H 7.573219 8.317968 2.212404 8.918445 9.575398 44 H 5.569844 4.710443 8.037827 6.064797 5.264583 45 H 9.262246 9.535606 2.740300 10.628132 10.875707 46 H 7.297613 6.559046 2.673466 8.561841 7.928757 47 H 11.253147 11.158429 4.654718 12.618737 12.536233 48 H 9.718678 8.766103 4.630886 10.952994 10.100187 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793303 8.844617 0.000000 24 C 7.844276 2.537824 9.783691 0.000000 25 C 2.091393 7.716390 5.337631 8.016550 0.000000 26 C 8.970009 3.031380 11.090902 1.400558 9.219888 27 C 7.913427 3.763511 9.722082 1.400302 7.723925 28 C 10.000706 4.411473 12.189542 2.421720 10.039182 29 C 9.061427 4.946473 10.952484 2.422072 8.679454 30 C 10.042812 5.207785 12.128149 2.794146 9.795059 31 C 11.274939 6.618958 13.399866 4.229301 10.875818 32 H 4.832793 4.220994 4.847025 5.694017 5.970495 33 H 3.238774 3.841959 6.110405 4.618993 3.884616 34 H 2.644441 4.520549 5.145946 5.959094 4.136296 35 H 6.343661 4.880913 5.734593 4.919101 6.513721 36 H 6.019744 5.791721 4.337008 6.413603 6.495827 37 H 6.910562 4.656831 5.955423 5.393372 7.551932 38 H 3.704343 5.656438 5.086934 5.589522 3.184004 39 H 4.594757 7.261943 3.369083 7.390185 4.181286 40 H 4.723375 8.516578 2.161418 9.974071 6.027748 41 H 5.582974 9.420934 2.144300 9.812199 5.307633 42 H 1.080323 6.936723 4.875484 8.215101 3.150750 43 H 7.627746 1.079889 9.814904 2.942622 8.521015 44 H 3.135670 8.553279 5.901009 8.606382 1.080418 45 H 9.185493 2.744349 11.344474 2.162237 9.660138 46 H 7.223615 4.025708 8.807932 2.146646 6.914913 47 H 10.900801 5.074524 13.184991 3.404342 11.001713 48 H 9.328871 5.884772 11.093793 3.405026 8.709012 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149695 8.073706 7.528164 8.391181 33 H 5.758954 4.830419 6.833883 6.069158 6.967548 34 H 7.025201 6.364594 8.232635 7.674788 8.519446 35 H 6.212842 4.763114 7.164322 5.943705 7.049511 36 H 7.669940 6.423743 8.739157 7.662483 8.737040 37 H 6.492264 5.654915 7.606785 6.901531 7.786410 38 H 6.949009 5.179076 7.790946 6.255626 7.490783 39 H 8.783230 6.971778 9.664334 8.044702 9.337174 40 H 11.151325 10.208007 12.382151 11.535902 12.559324 41 H 11.193949 9.449610 12.122884 10.524903 11.819762 42 H 9.272493 8.450215 10.385342 9.655796 10.560113 43 H 2.929258 4.299325 4.257653 5.299987 5.282685 44 H 9.813501 8.163198 10.525527 8.999651 10.154533 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282015 3.310860 0.000000 34 H 9.883799 2.593219 1.778188 0.000000 35 H 8.298851 3.058448 4.284845 4.731612 0.000000 36 H 10.024772 2.492396 4.744207 4.530222 1.775857 37 H 9.105289 2.474202 4.898337 4.856633 1.774408 38 H 8.657900 4.034870 2.573319 3.479223 3.482201 39 H 10.487594 4.308057 4.508508 4.616926 3.521136 40 H 13.918793 4.511536 6.141415 4.677860 6.460481 41 H 12.965120 5.798261 6.571225 6.156902 5.546306 42 H 11.840457 4.756650 3.631755 2.540475 6.742615 43 H 6.622560 5.156266 4.672208 5.294761 5.939018 44 H 11.140146 6.907515 4.774927 5.187967 7.120492 45 H 4.583584 6.827928 6.013191 7.077855 6.644986 46 H 4.597191 5.590508 4.285613 5.829692 3.961808 47 H 2.675919 8.947395 7.748267 9.090534 8.164312 48 H 2.675822 8.060442 6.520059 8.177877 6.189096 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816084 0.000000 39 H 3.154515 4.692977 2.392702 0.000000 40 H 4.968663 6.177942 6.022870 4.948371 0.000000 41 H 4.521313 6.287847 4.732915 2.493789 4.298143 42 H 6.245755 7.042995 4.521813 5.253164 4.320200 43 H 6.830253 5.623404 6.644921 8.319738 9.356411 44 H 7.183601 8.308036 3.707801 4.555723 6.826763 45 H 7.949645 6.654798 7.500716 9.294878 11.201958 46 H 5.632607 5.100839 4.220634 5.945013 9.441358 47 H 9.706944 8.492603 8.837144 10.725131 13.291804 48 H 7.933084 7.349375 6.311191 8.010009 11.864749 41 42 43 44 45 41 H 0.000000 42 H 6.040918 0.000000 43 H 10.464134 7.607833 0.000000 44 H 5.538103 4.166698 9.360890 0.000000 45 H 11.637421 9.366101 2.295024 10.335493 0.000000 46 H 8.426560 7.829665 4.766116 7.324067 4.295010 47 H 13.175862 11.238828 4.714302 11.498339 2.454711 48 H 10.460495 10.016783 6.315919 8.906013 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833827 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558331161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137186288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1515 418. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000586 -0.000003549 -0.000002358 2 9 0.000000377 -0.000002304 -0.000000478 3 9 -0.000000407 0.000002104 0.000000513 4 8 -0.000000202 0.000001688 0.000000573 5 7 0.000000275 -0.000000765 0.000003395 6 7 0.000000243 -0.000000452 -0.000001733 7 7 -0.000000087 0.000000411 0.000004308 8 7 0.000000126 -0.000000672 0.000005864 9 7 -0.000000359 0.000001970 -0.000000566 10 6 -0.000000148 0.000000221 0.000000319 11 6 -0.000000032 -0.000000369 -0.000001908 12 6 0.000000205 -0.000001250 0.000001561 13 6 -0.000000168 0.000000584 0.000000181 14 6 -0.000000279 0.000001144 -0.000003137 15 6 0.000000147 -0.000001251 -0.000001704 16 6 0.000000110 -0.000000763 0.000000011 17 6 -0.000000341 0.000002494 0.000000736 18 6 0.000000120 -0.000001520 -0.000001875 19 6 0.000000146 -0.000000198 0.000000084 20 6 -0.000000587 0.000002998 0.000000710 21 6 0.000000602 -0.000001884 0.000004210 22 6 0.000000546 -0.000003314 -0.000002203 23 6 -0.000000232 0.000001605 0.000000369 24 6 0.000000108 -0.000000836 -0.000001604 25 6 0.000000060 0.000000611 0.000005592 26 6 0.000000270 -0.000001778 -0.000002083 27 6 -0.000000159 0.000000866 -0.000000863 28 6 0.000000130 -0.000001125 -0.000001837 29 6 -0.000000251 0.000001640 -0.000000556 30 6 -0.000000167 0.000000636 -0.000001087 31 6 -0.000000256 0.000001342 -0.000000898 32 1 0.000000222 -0.000001425 -0.000002200 33 1 0.000000302 -0.000001555 0.000001620 34 1 0.000000519 -0.000002592 0.000001115 35 1 -0.000000447 0.000002220 -0.000002763 36 1 -0.000000371 0.000001778 -0.000003077 37 1 -0.000000219 0.000000721 -0.000004505 38 1 -0.000000299 0.000001835 0.000001933 39 1 -0.000000601 0.000003546 0.000000841 40 1 0.000000202 -0.000001215 -0.000000192 41 1 -0.000000756 0.000004371 0.000000993 42 1 0.000000602 -0.000002836 0.000003802 43 1 0.000000703 -0.000004449 -0.000002379 44 1 -0.000000187 0.000001678 0.000006655 45 1 0.000000504 -0.000003129 -0.000002689 46 1 -0.000000319 0.000001682 -0.000000471 47 1 0.000000297 -0.000001876 -0.000002218 48 1 -0.000000526 0.000002965 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000075 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.14D-11 DEPred=-7.95D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.36050227D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -2.84359 -0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35526 -0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03750 -0.00000 0.00000 -0.00001 -0.00001 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00001 0.00001 -1.02778 D11 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0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.092130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700314 2.596318 2 9 0 -3.549644 -1.001983 1.765927 3 9 0 -6.991706 -0.957330 -1.399684 4 8 0 -0.814815 0.237158 -1.265060 5 7 0 -2.120089 2.019275 0.700896 6 7 0 1.556020 -1.052325 0.249753 7 7 0 -1.849525 2.725914 -0.421322 8 7 0 -3.659694 3.572208 0.623171 9 7 0 8.633977 0.988820 -1.670926 10 6 0 -1.514321 -0.222089 -0.134175 11 6 0 -0.878582 -1.580400 0.289260 12 6 0 -1.368041 0.817730 1.004592 13 6 0 -2.998793 -0.433059 -0.467715 14 6 0 -0.819063 -2.561691 -0.885893 15 6 0 0.489748 -1.407758 0.897999 16 6 0 -3.943007 -0.807263 0.486970 17 6 0 -3.470930 -0.246536 -1.766908 18 6 0 2.659368 -0.983870 1.074636 19 6 0 -5.286034 -0.989765 0.207547 20 6 0 -4.810029 -0.418961 -2.100400 21 6 0 -3.204824 2.529835 1.300435 22 6 0 2.418026 -1.299687 2.383129 23 6 0 -5.695244 -0.787679 -1.101113 24 6 0 3.954491 -0.573915 0.498168 25 6 0 -2.799903 3.644679 -0.422088 26 6 0 5.152633 -0.726737 1.207155 27 6 0 3.991141 -0.017069 -0.786131 28 6 0 6.358189 -0.324431 0.655391 29 6 0 5.191273 0.386741 -1.349518 30 6 0 6.380406 0.235396 -0.627533 31 6 0 7.626693 0.651777 -1.204652 32 1 0 -1.529847 -1.997160 1.062291 33 1 0 -0.314015 1.082030 1.108753 34 1 0 -1.736506 0.429525 1.952974 35 1 0 -0.160766 -2.178948 -1.666567 36 1 0 -1.815338 -2.714749 -1.307435 37 1 0 -0.436311 -3.526766 -0.545860 38 1 0 -1.013355 1.183823 -1.365622 39 1 0 -2.758284 0.035194 -2.532150 40 1 0 -5.982863 -1.277145 0.984415 41 1 0 -5.163879 -0.271727 -3.113441 42 1 0 -3.614332 2.120788 2.212620 43 1 0 3.102976 -1.306464 3.217969 44 1 0 -2.867340 4.390579 -1.200797 45 1 0 5.153025 -1.174184 2.194771 46 1 0 3.064960 0.097380 -1.336549 47 1 0 7.281093 -0.447563 1.210417 48 1 0 5.211019 0.819535 -2.343246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447656 0.000000 3 F 8.755881 4.676630 0.000000 4 O 4.599518 4.266338 6.292766 0.000000 5 N 5.073841 3.507979 6.083194 2.957138 0.000000 6 N 2.560102 5.326267 8.705933 3.094880 4.811656 7 N 5.960393 4.644532 6.400430 2.824257 1.353484 8 N 7.159517 4.716060 5.975864 4.772978 2.188156 9 N 9.347887 12.814673 15.748746 9.487327 11.060619 10 C 3.850954 2.891567 5.669553 1.406812 2.467389 11 C 2.834394 3.106394 6.372679 2.392383 3.829940 12 C 3.663087 2.941152 6.368437 2.407166 1.449661 13 C 5.014992 2.369866 4.133616 2.419651 2.855120 14 C 3.920805 4.113503 6.398397 2.824419 5.019543 15 C 1.744963 4.151462 7.839284 3.014375 4.312152 16 C 5.234446 1.352176 3.588390 3.734436 3.370179 17 C 6.251624 3.613560 3.610532 2.746044 3.612302 18 C 2.534283 6.247403 9.963242 4.362916 5.657011 19 C 6.542910 2.333184 2.343834 4.864742 4.395557 20 C 7.400460 4.108158 2.353839 4.134007 4.585632 21 C 5.943247 3.579011 5.813039 4.189305 1.340436 22 C 1.715500 6.006883 10.147410 5.111011 5.868552 23 C 7.498072 3.587400 1.341171 4.989564 4.889576 24 C 3.981524 7.622499 11.116117 5.149086 6.608044 25 C 7.097787 5.190471 6.301221 4.032665 2.089301 26 C 4.705409 8.724540 12.423113 6.530802 7.790338 27 C 4.969008 8.021627 11.040085 4.836447 6.610982 28 C 6.079410 9.992873 13.521967 7.446845 8.796376 29 C 6.287237 9.382866 12.256998 6.008544 7.766941 30 C 6.759308 10.289103 13.447385 7.223410 8.786658 31 C 8.190311 11.682028 14.707986 8.451900 10.025015 32 H 2.775148 2.359038 6.080663 3.304544 4.075627 33 H 3.334011 3.904393 7.419084 2.568969 2.075254 34 H 3.346766 2.317686 6.385985 3.352949 2.059646 35 H 4.388144 4.965054 6.944445 2.535065 5.202778 36 H 4.787431 3.922618 5.467340 3.117146 5.151432 37 H 3.827413 4.627281 7.092547 3.850667 5.928581 38 H 5.212766 4.584441 6.350304 0.972474 2.488641 39 H 6.458880 4.491709 4.493266 2.328815 3.846616 40 H 6.949288 2.570414 2.608443 5.836263 5.086038 41 H 8.353305 5.191075 2.597685 4.752876 5.390966 42 H 5.823632 3.155220 5.824964 4.845577 2.127998 43 H 2.452358 6.816047 11.106179 6.150562 6.684056 44 H 8.043698 6.192472 6.756485 4.633347 3.130160 45 H 4.439003 8.714930 12.667344 7.041124 8.082575 46 H 4.898492 7.388297 10.112018 3.882950 5.893182 47 H 6.779918 10.859136 14.518446 8.493560 9.732786 48 H 7.108313 9.846443 12.367459 6.149173 8.028158 6 7 8 9 10 6 N 0.000000 7 N 5.130611 0.000000 8 N 6.980646 2.254748 0.000000 9 N 7.612670 10.699664 12.769930 0.000000 10 C 3.203699 2.980862 4.424125 10.335175 0.000000 11 C 2.491528 4.471242 5.864763 10.046491 1.558355 12 C 3.552045 2.430273 3.603374 10.355097 1.549003 13 C 4.652372 3.361857 4.203449 11.780950 1.536038 14 C 3.034616 5.407074 6.926123 10.128295 2.553861 15 C 1.297494 4.929509 6.487947 8.869691 2.547054 16 C 5.509594 4.206068 4.390738 12.886541 2.574251 17 C 5.475988 3.643490 4.508982 12.168159 2.548477 18 C 1.379310 6.027480 7.803346 6.864806 4.411487 19 C 6.842470 5.100132 4.861000 14.184857 3.864184 20 C 6.815493 4.634018 4.966945 13.524333 3.842719 21 C 6.049912 2.199939 1.323682 12.302883 3.533976 22 C 2.314203 6.502492 7.985705 7.765994 4.791804 23 C 7.380765 5.253285 5.111284 14.450162 4.328392 24 C 2.458302 6.739506 8.670742 5.389313 5.516479 25 C 6.441063 1.321873 1.355381 11.804525 4.085035 26 C 3.736074 7.975146 9.822376 4.831795 6.819245 27 C 2.841589 6.463005 8.567632 4.832245 5.547720 28 C 4.873931 8.822159 10.749084 3.509357 7.912667 29 C 4.224173 7.477039 9.611364 3.509702 6.841982 30 C 5.069769 8.600987 10.653740 2.595168 7.923346 31 C 6.470884 9.732131 11.800525 1.160012 9.244875 32 H 3.327989 4.960920 5.978873 10.940286 2.140712 33 H 2.964858 2.720529 4.198850 9.370264 2.164794 34 H 3.992189 3.305066 3.917076 10.999654 2.197762 35 H 2.808721 5.334812 7.110640 9.347848 2.830130 36 H 4.068728 5.512457 6.830426 11.092192 2.771373 37 H 3.274941 6.411607 7.883671 10.194430 3.500355 38 H 3.769812 1.992217 4.082008 9.654131 1.934946 39 H 5.247371 3.538561 4.824838 11.464498 2.713655 40 H 7.577930 5.923264 5.389233 15.027888 4.725701 41 H 7.554961 5.217116 5.567826 13.930206 4.711450 42 H 6.376051 3.227750 2.152911 12.899005 3.925119 43 H 3.356780 7.350632 8.733162 7.730562 5.807941 44 H 7.162082 2.101104 2.150446 12.003053 4.923926 45 H 4.091013 8.431513 10.132234 5.633757 7.126288 46 H 2.472868 5.647920 7.818945 5.649816 4.745269 47 H 5.836529 9.803149 11.670657 3.492223 8.900454 48 H 4.856596 7.561704 9.750200 3.492464 7.155081 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910984 3.075251 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166628 3.088525 1.393913 3.836900 4.492088 17 C 3.567533 3.638134 1.394850 3.628847 4.912956 18 C 3.672840 4.412561 5.890418 4.293329 2.217686 19 C 4.447602 4.387823 2.448954 4.860082 5.831904 20 C 4.745070 4.797672 2.438531 4.689790 6.168934 21 C 4.829897 2.528359 3.456522 6.032870 5.414467 22 C 3.915445 4.551716 6.182255 4.770524 2.436298 23 C 5.075606 5.073067 2.792453 5.193321 6.529553 24 C 4.941178 5.524716 7.021461 5.352914 3.586028 25 C 5.612392 3.475239 4.082841 6.531300 6.171836 26 C 6.160099 6.704148 8.326895 6.588555 4.722485 27 C 5.226344 5.711779 7.009538 5.442712 4.126750 28 C 7.354071 7.817999 9.424769 7.674231 5.972525 29 C 6.587744 6.982277 8.278093 6.710613 5.511433 30 C 7.538602 7.939860 9.404347 7.728052 6.302940 31 C 8.919310 9.263560 10.706115 9.042056 7.720027 32 H 1.093349 2.820127 2.635362 2.149263 2.110249 33 H 2.842330 1.091639 3.462482 4.184542 2.624785 34 H 2.746594 1.088989 2.863068 4.224718 3.073238 35 H 2.167667 4.191979 3.541154 1.090550 2.755885 36 H 2.171105 4.245463 2.704035 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092471 2.726263 38 H 3.224550 2.424405 2.713394 3.781106 3.754942 39 H 3.755500 3.879908 2.130492 3.635183 4.939408 40 H 5.160318 5.068085 3.424301 5.640296 6.474505 41 H 5.626257 5.705568 3.422498 5.392896 7.024650 42 H 4.988229 2.864108 3.753028 6.272154 5.569770 43 H 4.950271 5.422290 7.181831 5.813748 3.495924 44 H 6.467459 4.458351 4.880797 7.254562 7.021090 45 H 6.338475 6.921600 8.607568 6.861596 4.845856 46 H 4.583636 5.064716 6.148604 4.728570 3.726977 47 H 8.289279 8.743618 10.415968 8.629981 6.865999 48 H 7.054999 7.381874 8.513966 7.065299 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630830 6.796954 0.000000 19 C 1.383873 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135838 2.424668 0.000000 21 C 3.513241 4.145798 6.840019 4.232425 4.778886 22 C 6.655873 7.280916 1.367531 8.011351 8.551168 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900952 7.770111 1.475710 9.254442 9.142941 25 C 4.685388 4.171376 7.312134 5.296731 4.834306 26 C 9.124463 9.134631 2.509989 10.489717 10.501870 27 C 8.074398 7.529747 2.484105 9.380806 8.907829 28 C 10.313881 10.123496 3.780463 11.671811 11.503582 29 C 9.393264 8.695344 3.763726 10.681441 10.061760 30 C 10.435618 9.928709 4.269673 11.760281 11.305899 31 C 11.783393 11.148110 5.704806 13.093033 12.514827 32 H 2.751398 3.851863 4.310039 3.981755 4.822127 33 H 4.138312 4.472207 3.620790 5.461271 5.724140 34 H 2.923604 4.159665 4.700306 4.202386 5.157161 35 H 4.563398 3.834250 4.110421 5.585234 4.990131 36 H 3.374221 3.007353 5.356603 4.161307 3.855854 37 H 4.556244 4.632470 4.321522 5.524836 5.586095 38 H 3.997422 2.871695 4.913517 5.045308 4.186113 39 H 3.350879 1.082974 6.587743 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410000 41 H 3.839308 2.163299 8.902265 3.399921 1.083116 42 H 3.414583 4.632648 7.091771 4.060842 5.146081 43 H 7.573206 8.317974 2.212405 8.918433 9.575404 44 H 5.569846 4.710377 8.037836 6.064785 5.264504 45 H 9.262236 9.535619 2.740300 10.628124 10.875720 46 H 7.297616 6.559066 2.673466 8.561847 7.928778 47 H 11.253141 11.158444 4.654718 12.618733 12.536249 48 H 9.718683 8.766123 4.630886 10.953002 10.100210 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793278 8.844616 0.000000 24 C 7.844277 2.537824 9.783699 0.000000 25 C 2.091393 7.716397 5.337590 8.016561 0.000000 26 C 8.970008 3.031380 11.090908 1.400558 9.219899 27 C 7.913432 3.763511 9.722094 1.400302 7.723938 28 C 10.000707 4.411473 12.189550 2.421720 10.039196 29 C 9.061432 4.946473 10.952498 2.422072 8.679469 30 C 10.042816 5.207785 12.128160 2.794146 9.795075 31 C 11.274943 6.618958 13.399879 4.229301 10.875835 32 H 4.832798 4.220993 4.847028 5.694016 5.970492 33 H 3.238774 3.841960 6.110396 4.618994 3.884622 34 H 2.644441 4.520547 5.145934 5.959094 4.136297 35 H 6.343661 4.880913 5.734615 4.919100 6.513710 36 H 6.019744 5.791722 4.337031 6.413603 6.495810 37 H 6.910563 4.656833 5.955441 5.393372 7.551922 38 H 3.704341 5.656441 5.086930 5.589530 3.183995 39 H 4.594708 7.261960 3.369083 7.390209 4.181206 40 H 4.723395 8.516562 2.161418 9.974064 6.027756 41 H 5.582916 9.420948 2.144300 9.812222 5.307542 42 H 1.080323 6.936718 4.875469 8.215098 3.150750 43 H 7.627744 1.079889 9.814901 2.942622 8.521022 44 H 3.135670 8.553288 5.900961 8.606396 1.080418 45 H 9.185490 2.744349 11.344477 2.162237 9.660148 46 H 7.223622 4.025709 8.807946 2.146646 6.914925 47 H 10.900801 5.074524 13.184997 3.404342 11.001728 48 H 9.328878 5.884772 11.093809 3.405026 8.709028 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149694 8.073705 7.528164 8.391181 33 H 5.758955 4.830422 6.833884 6.069161 6.967550 34 H 7.025199 6.364597 8.232634 7.674791 8.519446 35 H 6.212842 4.763111 7.164321 5.943702 7.049509 36 H 7.669940 6.423741 8.739156 7.662481 8.737039 37 H 6.492266 5.654913 7.606785 6.901529 7.786409 38 H 6.949016 5.179087 7.790956 6.255638 7.490794 39 H 8.783254 6.971805 9.664359 8.044729 9.337200 40 H 11.151315 10.208006 12.382143 11.535903 12.559322 41 H 11.193971 9.449636 12.122909 10.524931 11.819789 42 H 9.272487 8.450217 10.385337 9.655797 10.560111 43 H 2.929257 4.299326 4.257653 5.299987 5.282685 44 H 9.813517 8.163215 10.525547 8.999671 10.154555 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282017 3.310864 0.000000 34 H 9.883800 2.593227 1.778188 0.000000 35 H 8.298849 3.058447 4.284842 4.731614 0.000000 36 H 10.024771 2.492397 4.744204 4.530226 1.775857 37 H 9.105288 2.474200 4.898337 4.856637 1.774408 38 H 8.657911 4.034870 2.573319 3.479223 3.482199 39 H 10.487621 4.308077 4.508492 4.616911 3.521188 40 H 13.918792 4.511522 6.141417 4.677860 6.460478 41 H 12.965148 5.798279 6.571207 6.156883 5.546357 42 H 11.840455 4.756661 3.631753 2.540475 6.742621 43 H 6.622560 5.156265 4.672208 5.294758 5.939019 44 H 11.140170 6.907508 4.774933 5.187968 7.120476 45 H 4.583584 6.827926 6.013191 7.077852 6.644987 46 H 4.597191 5.590508 4.285617 5.829697 3.961803 47 H 2.675919 8.947394 7.748268 9.090532 8.164312 48 H 2.675821 8.060443 6.520062 8.177881 6.189093 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980632 4.816082 0.000000 39 H 3.154562 4.693024 2.392679 0.000000 40 H 4.968656 6.177926 6.022876 4.948371 0.000000 41 H 4.521365 6.287897 4.732900 2.493789 4.298143 42 H 6.245765 7.043003 4.521813 5.253129 4.320228 43 H 6.830254 5.623407 6.644925 8.319754 9.356393 44 H 7.183577 8.308021 3.707791 4.555631 6.826766 45 H 7.949646 6.654801 7.500722 9.294901 11.201944 46 H 5.632604 5.100835 4.220646 5.945040 9.441360 47 H 9.706945 8.492604 8.837153 10.725155 13.291795 48 H 7.933081 7.349372 6.311204 8.010036 11.864754 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464145 7.607826 0.000000 44 H 5.537996 4.166697 9.360901 0.000000 45 H 11.637441 9.366093 2.295023 10.335508 0.000000 46 H 8.426587 7.829669 4.766116 7.324081 4.295010 47 H 13.175887 11.238822 4.714301 11.498359 2.454711 48 H 10.460524 10.016786 6.315919 8.906034 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564039236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8142894160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000001 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3275 2855. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000561 -0.000003462 -0.000002289 2 9 0.000000434 -0.000002343 -0.000000209 3 9 -0.000000251 0.000001973 0.000000468 4 8 -0.000000494 0.000001550 0.000000679 5 7 0.000000112 -0.000001031 0.000003486 6 7 -0.000000273 -0.000000497 -0.000001586 7 7 0.000000142 0.000000851 0.000004000 8 7 0.000000504 -0.000001126 0.000005686 9 7 -0.000000365 0.000001949 -0.000000704 10 6 0.000000252 0.000000099 -0.000000104 11 6 0.000000112 -0.000000460 -0.000001611 12 6 0.000000385 -0.000001462 0.000001520 13 6 -0.000000067 0.000000771 0.000000388 14 6 -0.000000270 0.000001232 -0.000003120 15 6 0.000000186 -0.000001203 -0.000002227 16 6 0.000000063 -0.000000311 -0.000000195 17 6 -0.000000537 0.000002430 0.000000472 18 6 0.000000438 -0.000001446 -0.000001674 19 6 -0.000000081 -0.000000096 0.000000015 20 6 -0.000000355 0.000002832 0.000000676 21 6 -0.000000022 -0.000001324 0.000004324 22 6 0.000000539 -0.000003438 -0.000002241 23 6 -0.000000392 0.000001636 0.000000548 24 6 0.000000103 -0.000000823 -0.000001587 25 6 -0.000000060 0.000000808 0.000005873 26 6 0.000000286 -0.000001866 -0.000002085 27 6 -0.000000171 0.000000990 -0.000000871 28 6 0.000000203 -0.000001055 -0.000001904 29 6 -0.000000297 0.000001610 -0.000000612 30 6 -0.000000116 0.000000604 -0.000001111 31 6 -0.000000298 0.000001368 -0.000000642 32 1 0.000000165 -0.000001387 -0.000002184 33 1 0.000000328 -0.000001456 0.000001718 34 1 0.000000416 -0.000002627 0.000001098 35 1 -0.000000471 0.000002197 -0.000002777 36 1 -0.000000407 0.000001770 -0.000003119 37 1 -0.000000229 0.000000701 -0.000004535 38 1 -0.000000277 0.000001854 0.000001979 39 1 -0.000000535 0.000003324 0.000000785 40 1 0.000000214 -0.000001136 -0.000000149 41 1 -0.000000723 0.000004208 0.000000970 42 1 0.000000619 -0.000003001 0.000003832 43 1 0.000000788 -0.000004462 -0.000002371 44 1 -0.000000064 0.000001644 0.000006777 45 1 0.000000484 -0.000003149 -0.000002675 46 1 -0.000000309 0.000001675 -0.000000483 47 1 0.000000260 -0.000001884 -0.000002216 48 1 -0.000000532 0.000002968 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000857 RMS 0.000000126 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= 7.28D-12 DEPred=-3.09D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.31642058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12367478D-03 Quartic linear search produced a step of -0.53012. Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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-0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.210949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700315 2.596321 2 9 0 -3.549656 -1.001959 1.765930 3 9 0 -6.991700 -0.957348 -1.399700 4 8 0 -0.814815 0.237157 -1.265058 5 7 0 -2.120087 2.019277 0.700899 6 7 0 1.556017 -1.052325 0.249755 7 7 0 -1.849513 2.725924 -0.421312 8 7 0 -3.659684 3.572218 0.623177 9 7 0 8.633969 0.988825 -1.670934 10 6 0 -1.514322 -0.222088 -0.134172 11 6 0 -0.878584 -1.580399 0.289265 12 6 0 -1.368042 0.817730 1.004595 13 6 0 -2.998793 -0.433059 -0.467715 14 6 0 -0.819067 -2.561693 -0.885886 15 6 0 0.489746 -1.407758 0.898002 16 6 0 -3.943012 -0.807252 0.486970 17 6 0 -3.470924 -0.246553 -1.766913 18 6 0 2.659367 -0.983871 1.074636 19 6 0 -5.286038 -0.989757 0.207542 20 6 0 -4.810020 -0.418985 -2.100410 21 6 0 -3.204824 2.529838 1.300436 22 6 0 2.418026 -1.299689 2.383130 23 6 0 -5.695240 -0.787690 -1.101123 24 6 0 3.954488 -0.573915 0.498167 25 6 0 -2.799887 3.644693 -0.422076 26 6 0 5.152633 -0.726747 1.207148 27 6 0 3.991135 -0.017057 -0.786128 28 6 0 6.358188 -0.324439 0.655382 29 6 0 5.191266 0.386754 -1.349516 30 6 0 6.380401 0.235399 -0.627537 31 6 0 7.626688 0.651782 -1.204657 32 1 0 -1.529850 -1.997157 1.062297 33 1 0 -0.314016 1.082029 1.108759 34 1 0 -1.736511 0.429525 1.952976 35 1 0 -0.160772 -2.178951 -1.666563 36 1 0 -1.815344 -2.714752 -1.307427 37 1 0 -0.436315 -3.526767 -0.545852 38 1 0 -1.013352 1.183823 -1.365618 39 1 0 -2.758273 0.035167 -2.532155 40 1 0 -5.982870 -1.277129 0.984410 41 1 0 -5.163864 -0.271766 -3.113456 42 1 0 -3.614338 2.120786 2.212616 43 1 0 3.102979 -1.306467 3.217968 44 1 0 -2.867315 4.390600 -1.200780 45 1 0 5.153027 -1.174203 2.194759 46 1 0 3.064952 0.097399 -1.336541 47 1 0 7.281094 -0.447578 1.210403 48 1 0 5.211009 0.819557 -2.343240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599518 4.266339 6.292764 0.000000 5 N 5.073842 3.507966 6.083208 2.957140 0.000000 6 N 2.560102 5.326276 8.705928 3.094878 4.811654 7 N 5.960392 4.644526 6.400454 2.824264 1.353484 8 N 7.159518 4.716045 5.975895 4.772980 2.188155 9 N 9.347887 12.814678 15.748736 9.487321 11.060613 10 C 3.850956 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106405 6.372674 2.392383 3.829940 12 C 3.663088 2.941145 6.368443 2.407167 1.449661 13 C 5.014994 2.369867 4.133616 2.419649 2.855124 14 C 3.920804 4.113516 6.398384 2.824420 5.019545 15 C 1.744963 4.151474 7.839282 3.014374 4.312151 16 C 5.234454 1.352176 3.588391 3.734435 3.370176 17 C 6.251622 3.613560 3.610532 2.746042 3.612318 18 C 2.534283 6.247414 9.963239 4.362914 5.657010 19 C 6.542918 2.333184 2.343834 4.864741 4.395559 20 C 7.400458 4.108158 2.353839 4.134005 4.585651 21 C 5.943250 3.578992 5.813057 4.189306 1.340436 22 C 1.715501 6.006897 10.147411 5.111011 5.868553 23 C 7.498074 3.587400 1.341171 4.989562 4.889587 24 C 3.981524 7.622508 11.116112 5.149083 6.608041 25 C 7.097786 5.190462 6.301256 4.032670 2.089301 26 C 4.705410 8.724552 12.423109 6.530800 7.790339 27 C 4.969007 8.021631 11.040076 4.836441 6.610972 28 C 6.079410 9.992883 13.521961 7.446842 8.796376 29 C 6.287236 9.382869 12.256989 6.008537 7.766931 30 C 6.759308 10.289109 13.447378 7.223405 8.786653 31 C 8.190311 11.682033 14.707977 8.451895 10.025009 32 H 2.775148 2.359054 6.080661 3.304544 4.075626 33 H 3.334010 3.904388 7.419089 2.568972 2.075253 34 H 3.346770 2.317677 6.385990 3.352949 2.059645 35 H 4.388144 4.965063 6.944430 2.535066 5.202779 36 H 4.787430 3.922629 5.467325 3.117149 5.151434 37 H 3.827411 4.627299 7.092535 3.850668 5.928583 38 H 5.212765 4.584438 6.350308 0.972474 2.488642 39 H 6.458873 4.491709 4.493266 2.328812 3.846637 40 H 6.949299 2.570413 2.608444 5.836262 5.086036 41 H 8.353300 5.191075 2.597684 4.752873 5.390989 42 H 5.823637 3.155194 5.824973 4.845575 2.127998 43 H 2.452359 6.816061 11.106182 6.150562 6.684058 44 H 8.043696 6.192467 6.756528 4.633354 3.130160 45 H 4.439004 8.714944 12.667342 7.041123 8.082582 46 H 4.898491 7.388298 10.112009 3.882941 5.893166 47 H 6.779919 10.859147 14.518441 8.493557 9.732789 48 H 7.108312 9.846444 12.367448 6.149165 8.028144 6 7 8 9 10 6 N 0.000000 7 N 5.130607 0.000000 8 N 6.980643 2.254748 0.000000 9 N 7.612670 10.699648 12.769917 0.000000 10 C 3.203697 2.980868 4.424129 10.335171 0.000000 11 C 2.491527 4.471246 5.864766 10.046490 1.558355 12 C 3.552044 2.430273 3.603374 10.355094 1.549003 13 C 4.652370 3.361869 4.203458 11.780944 1.536038 14 C 3.034617 5.407082 6.926127 10.128296 2.553861 15 C 1.297494 4.929508 6.487947 8.869690 2.547054 16 C 5.509597 4.206072 4.390738 12.886540 2.574251 17 C 5.475979 3.643519 4.509010 12.168147 2.548476 18 C 1.379310 6.027474 7.803343 6.864806 4.411486 19 C 6.842471 5.100142 4.861008 14.184853 3.864185 20 C 6.815484 4.634050 4.966980 13.524319 3.842718 21 C 6.049911 2.199939 1.323682 12.302876 3.533977 22 C 2.314204 6.502488 7.985705 7.765995 4.791805 23 C 7.380761 5.253307 5.111310 14.450153 4.328392 24 C 2.458302 6.739496 8.670736 5.389313 5.516477 25 C 6.441059 1.321873 1.355381 11.804505 4.085042 26 C 3.736073 7.975140 9.822375 4.831795 6.819245 27 C 2.841590 6.462988 8.567618 4.832244 5.547715 28 C 4.873930 8.822150 10.749080 3.509357 7.912666 29 C 4.224174 7.477021 9.611348 3.509702 6.841978 30 C 5.069769 8.600973 10.653730 2.595168 7.923343 31 C 6.470884 9.732115 11.800513 1.160012 9.244871 32 H 3.327989 4.960924 5.978876 10.940286 2.140712 33 H 2.964858 2.720526 4.198848 9.370263 2.164795 34 H 3.992190 3.305066 3.917075 10.999654 2.197761 35 H 2.808722 5.334819 7.110643 9.347850 2.830129 36 H 4.068728 5.512469 6.830433 11.092194 2.771374 37 H 3.274942 6.411613 7.883675 10.194432 3.500355 38 H 3.769807 1.992223 4.082010 9.654121 1.934946 39 H 5.247358 3.538598 4.824872 11.464482 2.713654 40 H 7.577933 5.923269 5.389234 15.027887 4.725701 41 H 7.554949 5.217155 5.567872 13.930189 4.711450 42 H 6.376052 3.227751 2.152911 12.899005 3.925117 43 H 3.356780 7.350627 8.733162 7.730562 5.807942 44 H 7.162077 2.101104 2.150446 12.003026 4.923935 45 H 4.091012 8.431512 10.132239 5.633758 7.126289 46 H 2.472869 5.647898 7.818925 5.649816 4.745262 47 H 5.836529 9.803142 11.670656 3.492224 8.900453 48 H 4.856597 7.561681 9.750178 3.492463 7.155074 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836904 4.492093 17 C 3.567525 3.638141 1.394850 3.628832 4.912949 18 C 3.672840 4.412562 5.890417 4.293329 2.217687 19 C 4.447604 4.387824 2.448954 4.860082 5.831907 20 C 4.745062 4.797680 2.438531 4.689773 6.168927 21 C 4.829897 2.528359 3.456525 6.032871 5.414468 22 C 3.915445 4.551718 6.182257 4.770523 2.436298 23 C 5.075602 5.073072 2.792453 5.193311 6.529551 24 C 4.941178 5.524715 7.021459 5.352915 3.586028 25 C 5.612397 3.475239 4.082855 6.531309 6.171835 26 C 6.160098 6.704151 8.326894 6.588552 4.722484 27 C 5.226345 5.711772 7.009532 5.442717 4.126750 28 C 7.354070 7.818001 9.424767 7.674230 5.972525 29 C 6.587744 6.982271 8.278087 6.710618 5.511433 30 C 7.538602 7.939858 9.404343 7.728054 6.302940 31 C 8.919310 9.263558 10.706110 9.042058 7.720027 32 H 1.093349 2.820124 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863067 4.224716 3.073239 35 H 2.167667 4.191979 3.541150 1.090550 2.755885 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726262 38 H 3.224551 2.424405 2.713395 3.781108 3.754940 39 H 3.755489 3.879916 2.130492 3.635162 4.939396 40 H 5.160322 5.068084 3.424301 5.640299 6.474511 41 H 5.626247 5.705577 3.422498 5.392874 7.024641 42 H 4.988226 2.864108 3.753025 6.272150 5.569770 43 H 4.950271 5.422294 7.181833 5.813747 3.495925 44 H 6.467466 4.458351 4.880815 7.254574 7.021089 45 H 6.338473 6.921606 8.607569 6.861590 4.845856 46 H 4.583637 5.064705 6.148597 4.728579 3.726978 47 H 8.289278 8.743622 10.415967 8.629978 6.865999 48 H 7.055000 7.381865 8.513959 7.065306 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796948 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513235 4.145816 6.840020 4.232425 4.778908 22 C 6.655880 7.280912 1.367531 8.011358 8.551165 23 C 2.364894 2.384049 8.635501 1.385958 1.384967 24 C 7.900955 7.770102 1.475710 9.254443 9.142932 25 C 4.685394 4.171412 7.312127 5.296744 4.834348 26 C 9.124467 9.134623 2.509989 10.489720 10.501861 27 C 8.074397 7.529736 2.484105 9.380803 8.907818 28 C 10.313884 10.123488 3.780463 11.671812 11.503573 29 C 9.393262 8.695333 3.763726 10.681437 10.061748 30 C 10.435617 9.928698 4.269673 11.760279 11.305887 31 C 11.783392 11.148099 5.704806 13.093030 12.514815 32 H 2.751405 3.851858 4.310039 3.981759 4.822121 33 H 4.138311 4.472213 3.620789 5.461272 5.724147 34 H 2.923601 4.159669 4.700310 4.202386 5.157166 35 H 4.563398 3.834232 4.110422 5.585231 4.990111 36 H 3.374224 3.007337 5.356604 4.161305 3.855834 37 H 4.556250 4.632456 4.321522 5.524838 5.586077 38 H 3.997420 2.871702 4.913512 5.045307 4.186119 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414570 4.632657 7.091775 4.060835 5.146094 43 H 7.573213 8.317972 2.212404 8.918440 9.575402 44 H 5.569855 4.710418 8.037827 6.064803 5.264555 45 H 9.262242 9.535613 2.740300 10.628129 10.875713 46 H 7.297612 6.559054 2.673466 8.561841 7.928765 47 H 11.253145 11.158436 4.654718 12.618736 12.536240 48 H 9.718678 8.766111 4.630886 10.952995 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793292 8.844617 0.000000 24 C 7.844276 2.537824 9.783695 0.000000 25 C 2.091393 7.716393 5.337621 8.016550 0.000000 26 C 8.970012 3.031381 11.090905 1.400558 9.219893 27 C 7.913422 3.763510 9.722086 1.400302 7.723919 28 C 10.000709 4.411473 12.189546 2.421720 10.039186 29 C 9.061422 4.946472 10.952489 2.422072 8.679449 30 C 10.042811 5.207785 12.128153 2.794146 9.795059 31 C 11.274937 6.618958 13.399871 4.229301 10.875817 32 H 4.832797 4.220994 4.847027 5.694017 5.970497 33 H 3.238774 3.841960 6.110401 4.618994 3.884618 34 H 2.644441 4.520552 5.145937 5.959096 4.136296 35 H 6.343661 4.880913 5.734603 4.919101 6.513717 36 H 6.019745 5.791721 4.337018 6.413603 6.495823 37 H 6.910564 4.656831 5.955432 5.393372 7.551930 38 H 3.704342 5.656439 5.086934 5.589524 3.184001 39 H 4.594731 7.261952 3.369083 7.390196 4.181250 40 H 4.723390 8.516571 2.161418 9.974068 6.027762 41 H 5.582944 9.420942 2.144300 9.812210 5.307595 42 H 1.080323 6.936725 4.875474 8.215101 3.150750 43 H 7.627748 1.079889 9.814904 2.942622 8.521017 44 H 3.135670 8.553282 5.900998 8.606382 1.080418 45 H 9.185499 2.744350 11.344476 2.162237 9.660146 46 H 7.223606 4.025707 8.807937 2.146646 6.914902 47 H 10.900806 5.074525 13.184994 3.404342 11.001720 48 H 9.328863 5.884771 11.093799 3.405026 8.709002 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758958 4.830416 6.833887 6.069156 6.967548 34 H 7.025206 6.364594 8.232639 7.674788 8.519448 35 H 6.212839 4.763117 7.164320 5.943708 7.049511 36 H 7.669937 6.423746 8.739155 7.662485 8.737040 37 H 6.492261 5.654919 7.606782 6.901535 7.786410 38 H 6.949012 5.179075 7.790950 6.255626 7.490785 39 H 8.783241 6.971790 9.664345 8.044714 9.337185 40 H 11.151320 10.208005 12.382147 11.535901 12.559322 41 H 11.193959 9.449621 12.122895 10.524915 11.819774 42 H 9.272496 8.450211 10.385344 9.655791 10.560112 43 H 2.929259 4.299324 4.257653 5.299986 5.282685 44 H 9.813506 8.163192 10.525532 8.999646 10.154533 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282016 3.310861 0.000000 34 H 9.883801 2.593222 1.778188 0.000000 35 H 8.298851 3.058447 4.284844 4.731613 0.000000 36 H 10.024773 2.492396 4.744206 4.530223 1.775857 37 H 9.105290 2.474202 4.898337 4.856635 1.774408 38 H 8.657902 4.034870 2.573320 3.479223 3.482199 39 H 10.487606 4.308068 4.508500 4.616916 3.521162 40 H 13.918792 4.511528 6.141416 4.677858 6.460477 41 H 12.965133 5.798271 6.571217 6.156890 5.546331 42 H 11.840455 4.756656 3.631754 2.540475 6.742617 43 H 6.622559 5.156266 4.672209 5.294765 5.939018 44 H 11.140146 6.907515 4.774929 5.187967 7.120486 45 H 4.583585 6.827926 6.013197 7.077862 6.644982 46 H 4.597191 5.590509 4.285605 5.829689 3.961815 47 H 2.675919 8.947394 7.748272 9.090540 8.164309 48 H 2.675821 8.060443 6.520054 8.177874 6.189101 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980636 4.816083 0.000000 39 H 3.154541 4.693002 2.392691 0.000000 40 H 4.968657 6.177933 6.022875 4.948371 0.000000 41 H 4.521339 6.287873 4.732909 2.493789 4.298143 42 H 6.245759 7.043000 4.521812 5.253143 4.320215 43 H 6.830253 5.623404 6.644922 8.319746 9.356404 44 H 7.183595 8.308032 3.707798 4.555683 6.826777 45 H 7.949641 6.654792 7.500720 9.294889 11.201952 46 H 5.632612 5.100847 4.220631 5.945024 9.441356 47 H 9.706942 8.492599 8.837148 10.725142 13.291800 48 H 7.933088 7.349381 6.311189 8.010020 11.864749 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464140 7.607835 0.000000 44 H 5.538062 4.166697 9.360893 0.000000 45 H 11.637430 9.366107 2.295027 10.335502 0.000000 46 H 8.426572 7.829657 4.766114 7.324055 4.295010 47 H 13.175873 11.238833 4.714303 11.498346 2.454711 48 H 10.460508 10.016775 6.315917 8.906003 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559051062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137906225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 95. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000610 -0.000003593 -0.000002357 2 9 0.000000421 -0.000002330 -0.000000396 3 9 -0.000000315 0.000002068 0.000000522 4 8 -0.000000226 0.000001768 0.000000700 5 7 0.000000346 -0.000001090 0.000003360 6 7 0.000000039 -0.000000315 -0.000001708 7 7 0.000000112 0.000000645 0.000004204 8 7 0.000000313 -0.000000811 0.000005757 9 7 -0.000000296 0.000001979 -0.000000623 10 6 -0.000000043 0.000000203 0.000000090 11 6 0.000000047 -0.000000405 -0.000001769 12 6 0.000000274 -0.000001371 0.000001604 13 6 -0.000000119 0.000000743 0.000000277 14 6 -0.000000275 0.000001174 -0.000003126 15 6 0.000000140 -0.000001313 -0.000001859 16 6 -0.000000042 -0.000000536 -0.000000027 17 6 -0.000000379 0.000002357 0.000000618 18 6 0.000000256 -0.000001653 -0.000001853 19 6 0.000000155 -0.000000174 0.000000125 20 6 -0.000000565 0.000002946 0.000000714 21 6 0.000000299 -0.000001500 0.000004238 22 6 0.000000505 -0.000003236 -0.000002190 23 6 -0.000000333 0.000001608 0.000000332 24 6 0.000000082 -0.000000797 -0.000001591 25 6 -0.000000210 0.000000604 0.000005728 26 6 0.000000301 -0.000001780 -0.000002032 27 6 -0.000000169 0.000000870 -0.000000901 28 6 0.000000192 -0.000001042 -0.000001811 29 6 -0.000000292 0.000001585 -0.000000633 30 6 -0.000000111 0.000000628 -0.000001093 31 6 -0.000000389 0.000001307 -0.000000774 32 1 0.000000205 -0.000001383 -0.000002215 33 1 0.000000305 -0.000001509 0.000001634 34 1 0.000000511 -0.000002614 0.000001114 35 1 -0.000000452 0.000002211 -0.000002781 36 1 -0.000000375 0.000001778 -0.000003090 37 1 -0.000000229 0.000000718 -0.000004509 38 1 -0.000000286 0.000001798 0.000001961 39 1 -0.000000617 0.000003453 0.000000815 40 1 0.000000187 -0.000001183 -0.000000185 41 1 -0.000000740 0.000004317 0.000000977 42 1 0.000000634 -0.000002920 0.000003835 43 1 0.000000729 -0.000004448 -0.000002366 44 1 -0.000000138 0.000001624 0.000006695 45 1 0.000000494 -0.000003088 -0.000002680 46 1 -0.000000294 0.000001629 -0.000000495 47 1 0.000000266 -0.000001837 -0.000002197 48 1 -0.000000528 0.000002912 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000064 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= 6.37D-11 DEPred=-4.21D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.20999604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24774 0.75226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 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3.14074 D97 3.13965 -0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 0.00000 0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 0.00000 -0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000019 0.000004 NO Predicted change in Energy=-4.355877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700313 2.596324 2 9 0 -3.549674 -1.001931 1.765931 3 9 0 -6.991689 -0.957359 -1.399732 4 8 0 -0.814811 0.237167 -1.265045 5 7 0 -2.120089 2.019278 0.700918 6 7 0 1.556016 -1.052325 0.249756 7 7 0 -1.849504 2.725938 -0.421282 8 7 0 -3.659691 3.572214 0.623195 9 7 0 8.633962 0.988821 -1.670953 10 6 0 -1.514322 -0.222083 -0.134164 11 6 0 -0.878586 -1.580396 0.289270 12 6 0 -1.368045 0.817730 1.004609 13 6 0 -2.998791 -0.433053 -0.467716 14 6 0 -0.819071 -2.561689 -0.885882 15 6 0 0.489745 -1.407757 0.898005 16 6 0 -3.943019 -0.807235 0.486965 17 6 0 -3.470910 -0.246566 -1.766921 18 6 0 2.659367 -0.983872 1.074635 19 6 0 -5.286042 -0.989745 0.207527 20 6 0 -4.810002 -0.419003 -2.100428 21 6 0 -3.204835 2.529828 1.300448 22 6 0 2.418029 -1.299690 2.383129 23 6 0 -5.695232 -0.787695 -1.101145 24 6 0 3.954487 -0.573916 0.498162 25 6 0 -2.799881 3.644705 -0.422047 26 6 0 5.152631 -0.726729 1.207149 27 6 0 3.991134 -0.017079 -0.786141 28 6 0 6.358185 -0.324422 0.655380 29 6 0 5.191263 0.386731 -1.349532 30 6 0 6.380398 0.235396 -0.627548 31 6 0 7.626683 0.651778 -1.204671 32 1 0 -1.529852 -1.997153 1.062303 33 1 0 -0.314019 1.082028 1.108777 34 1 0 -1.736515 0.429519 1.952986 35 1 0 -0.160777 -2.178946 -1.666559 36 1 0 -1.815348 -2.714747 -1.307421 37 1 0 -0.436319 -3.526764 -0.545850 38 1 0 -1.013348 1.183833 -1.365603 39 1 0 -2.758252 0.035143 -2.532160 40 1 0 -5.982881 -1.277107 0.984392 41 1 0 -5.163837 -0.271800 -3.113480 42 1 0 -3.614359 2.120764 2.212618 43 1 0 3.102983 -1.306470 3.217966 44 1 0 -2.867301 4.390621 -1.200742 45 1 0 5.153026 -1.174168 2.194768 46 1 0 3.064951 0.097363 -1.336558 47 1 0 7.281090 -0.447546 1.210406 48 1 0 5.211007 0.819518 -2.343264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447696 0.000000 3 F 8.755890 4.676630 0.000000 4 O 4.599513 4.266340 6.292762 0.000000 5 N 5.073838 3.507944 6.083222 2.957142 0.000000 6 N 2.560102 5.326292 8.705922 3.094871 4.811657 7 N 5.960384 4.644511 6.400477 2.824272 1.353484 8 N 7.159515 4.716009 5.975907 4.772980 2.188155 9 N 9.347888 12.814689 15.748719 9.487311 11.060617 10 C 3.850955 2.891571 5.669554 1.406811 2.467391 11 C 2.834395 3.106422 6.372670 2.392384 3.829940 12 C 3.663085 2.941136 6.368450 2.407167 1.449661 13 C 5.014997 2.369867 4.133616 2.419648 2.855128 14 C 3.920805 4.113532 6.398368 2.824424 5.019546 15 C 1.744963 4.151494 7.839280 3.014370 4.312151 16 C 5.234468 1.352176 3.588390 3.734435 3.370168 17 C 6.251618 3.613561 3.610532 2.746040 3.612340 18 C 2.534284 6.247432 9.963236 4.362906 5.657011 19 C 6.542932 2.333184 2.343834 4.864739 4.395556 20 C 7.400457 4.108158 2.353839 4.134003 4.585673 21 C 5.943249 3.578954 5.813063 4.189304 1.340437 22 C 1.715501 6.006919 10.147414 5.111003 5.868551 23 C 7.498081 3.587400 1.341171 4.989561 4.889599 24 C 3.981524 7.622524 11.116105 5.149074 6.608044 25 C 7.097780 5.190439 6.301279 4.032675 2.089301 26 C 4.705410 8.724568 12.423104 6.530789 7.790333 27 C 4.969008 8.021645 11.040064 4.836434 6.610987 28 C 6.079411 9.992898 13.521953 7.446831 8.796371 29 C 6.287237 9.382882 12.256974 6.008530 7.766945 30 C 6.759308 10.289123 13.447365 7.223395 8.786657 31 C 8.190312 11.682045 14.707962 8.451885 10.025013 32 H 2.775150 2.359076 6.080661 3.304545 4.075623 33 H 3.334003 3.904382 7.419096 2.568972 2.075253 34 H 3.346768 2.317668 6.386000 3.352949 2.059645 35 H 4.388145 4.965076 6.944410 2.535069 5.202783 36 H 4.787432 3.922642 5.467306 3.117156 5.151436 37 H 3.827413 4.627320 7.092519 3.850671 5.928583 38 H 5.212759 4.584432 6.350309 0.972474 2.488645 39 H 6.458862 4.491710 4.493266 2.328810 3.846666 40 H 6.949318 2.570413 2.608444 5.836261 5.086028 41 H 8.353294 5.191075 2.597684 4.752871 5.391018 42 H 5.823638 3.155144 5.824970 4.845570 2.127998 43 H 2.452358 6.816084 11.106188 6.150554 6.684056 44 H 8.043689 6.192446 6.756556 4.633361 3.130160 45 H 4.439004 8.714962 12.667341 7.041112 8.082567 46 H 4.898491 7.388312 10.111994 3.882939 5.893192 47 H 6.779919 10.859162 14.518435 8.493545 9.732778 48 H 7.108313 9.846455 12.367430 6.149160 8.028165 6 7 8 9 10 6 N 0.000000 7 N 5.130607 0.000000 8 N 6.980646 2.254749 0.000000 9 N 7.612669 10.699641 12.769924 0.000000 10 C 3.203696 2.980875 4.424126 10.335167 0.000000 11 C 2.491527 4.471251 5.864763 10.046489 1.558355 12 C 3.552047 2.430273 3.603373 10.355098 1.549004 13 C 4.652368 3.361881 4.203456 11.780936 1.536038 14 C 3.034615 5.407092 6.926124 10.128292 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547053 16 C 5.509603 4.206071 4.390718 12.886539 2.574252 17 C 5.475967 3.643554 4.509032 12.168127 2.548476 18 C 1.379310 6.027468 7.803346 6.864806 4.411485 19 C 6.842474 5.100147 4.860994 14.184849 3.864186 20 C 6.815471 4.634085 4.967006 13.524297 3.842718 21 C 6.049915 2.199940 1.323682 12.302888 3.533973 22 C 2.314203 6.502479 7.985706 7.765996 4.791804 23 C 7.380756 5.253328 5.111318 14.450139 4.328392 24 C 2.458302 6.739491 8.670741 5.389313 5.516475 25 C 6.441059 1.321873 1.355381 11.804502 4.085044 26 C 3.736075 7.975123 9.822369 4.831795 6.819241 27 C 2.841588 6.462996 8.567635 4.832244 5.547715 28 C 4.873931 8.822134 10.749077 3.509358 7.912662 29 C 4.224172 7.477028 9.611366 3.509701 6.841977 30 C 5.069768 8.600967 10.653737 2.595168 7.923340 31 C 6.470883 9.732109 11.800520 1.160012 9.244868 32 H 3.327989 4.960927 5.978869 10.940286 2.140712 33 H 2.964863 2.720521 4.198849 9.370270 2.164795 34 H 3.992194 3.305066 3.917076 10.999662 2.197761 35 H 2.808721 5.334830 7.110641 9.347845 2.830129 36 H 4.068727 5.512483 6.830428 11.092189 2.771375 37 H 3.274940 6.411622 7.883671 10.194428 3.500356 38 H 3.769803 1.992232 4.082011 9.654111 1.934946 39 H 5.247337 3.538645 4.824907 11.464455 2.713653 40 H 7.577940 5.923268 5.389210 15.027887 4.725703 41 H 7.554931 5.217199 5.567911 13.930159 4.711449 42 H 6.376056 3.227751 2.152911 12.899023 3.925108 43 H 3.356780 7.350617 8.733164 7.730564 5.807941 44 H 7.162076 2.101104 2.150446 12.003017 4.923939 45 H 4.091015 8.431487 10.132225 5.633758 7.126284 46 H 2.472865 5.647921 7.818954 5.649815 4.745265 47 H 5.836530 9.803120 11.670646 3.492225 8.900448 48 H 4.856594 7.561697 9.750205 3.492462 7.155075 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528148 0.000000 14 C 1.532142 3.910984 3.075245 0.000000 15 C 1.507546 2.900955 3.871063 2.495358 0.000000 16 C 3.166640 3.088520 1.393913 3.836909 4.492102 17 C 3.567516 3.638151 1.394850 3.628811 4.912940 18 C 3.672840 4.412564 5.890416 4.293328 2.217687 19 C 4.447608 4.387825 2.448954 4.860080 5.831914 20 C 4.745053 4.797690 2.438531 4.689750 6.168919 21 C 4.829892 2.528359 3.456519 6.032864 5.414468 22 C 3.915445 4.551718 6.182258 4.770523 2.436298 23 C 5.075599 5.073079 2.792454 5.193297 6.529550 24 C 4.941178 5.524719 7.021456 5.352913 3.586028 25 C 5.612399 3.475239 4.082862 6.531314 6.171835 26 C 6.160100 6.704148 8.326890 6.588557 4.722486 27 C 5.226342 5.711785 7.009528 5.442707 4.126749 28 C 7.354071 7.817999 9.424762 7.674234 5.972526 29 C 6.587741 6.982283 8.278082 6.710609 5.511432 30 C 7.538601 7.939863 9.404337 7.728051 6.302940 31 C 8.919308 9.263562 10.706104 9.042055 7.720026 32 H 1.093349 2.820120 2.635364 2.149264 2.110250 33 H 2.842329 1.091639 3.462485 4.184545 2.624784 34 H 2.746589 1.088989 2.863070 4.224713 3.073240 35 H 2.167667 4.191981 3.541143 1.090550 2.755885 36 H 2.171105 4.245463 2.704028 1.092561 3.447548 37 H 2.163648 4.706024 4.017887 1.092471 2.726262 38 H 3.224551 2.424406 2.713394 3.781112 3.754936 39 H 3.755473 3.879929 2.130492 3.635132 4.939380 40 H 5.160330 5.068083 3.424301 5.640302 6.474521 41 H 5.626234 5.705591 3.422498 5.392844 7.024628 42 H 4.988216 2.864107 3.753012 6.272137 5.569770 43 H 4.950271 5.422293 7.181835 5.813747 3.495925 44 H 6.467470 4.458351 4.880824 7.254584 7.021088 45 H 6.338477 6.921597 8.607566 6.861601 4.845859 46 H 4.583632 5.064726 6.148593 4.728561 3.726975 47 H 8.289280 8.743616 10.415962 8.629985 6.866001 48 H 7.054996 7.381882 8.513953 7.065292 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630842 6.796937 0.000000 19 C 1.383874 2.783068 7.992587 0.000000 20 C 2.756263 1.390730 8.135821 2.424668 0.000000 21 C 3.513213 4.145830 6.840025 4.232410 4.778925 22 C 6.655891 7.280905 1.367531 8.011368 8.551159 23 C 2.364894 2.384049 8.635498 1.385959 1.384967 24 C 7.900960 7.770089 1.475710 9.254446 9.142918 25 C 4.685385 4.171445 7.312124 5.296743 4.834385 26 C 9.124473 9.134610 2.509990 10.489725 10.501849 27 C 8.074400 7.529721 2.484105 9.380803 8.907800 28 C 10.313888 10.123473 3.780463 11.671815 11.503557 29 C 9.393263 8.695316 3.763726 10.681435 10.061728 30 C 10.435620 9.928681 4.269673 11.760278 11.305869 31 C 11.783393 11.148081 5.704806 13.093027 12.514795 32 H 2.751417 3.851852 4.310041 3.981768 4.822117 33 H 4.138310 4.472221 3.620792 5.461273 5.724156 34 H 2.923601 4.159679 4.700314 4.202390 5.157178 35 H 4.563400 3.834208 4.110421 5.585226 4.990085 36 H 3.374227 3.007315 5.356603 4.161300 3.855808 37 H 4.556258 4.632435 4.321521 5.524840 5.586054 38 H 3.997416 2.871708 4.913506 5.045304 4.186124 39 H 3.350879 1.082974 6.587713 3.866006 2.145302 40 H 2.151569 3.865455 8.647692 1.082442 3.410000 41 H 3.839308 2.163298 8.902240 3.399921 1.083116 42 H 3.414539 4.632662 7.091784 4.060810 5.146100 43 H 7.573226 8.317966 2.212404 8.918453 9.575398 44 H 5.569850 4.710456 8.037821 6.064805 5.264599 45 H 9.262250 9.535601 2.740300 10.628137 10.875703 46 H 7.297615 6.559038 2.673466 8.561839 7.928747 47 H 11.253150 11.158421 4.654718 12.618739 12.536226 48 H 9.718678 8.766092 4.630886 10.952990 10.100175 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793295 8.844620 0.000000 24 C 7.844284 2.537824 9.783689 0.000000 25 C 2.091393 7.716387 5.337640 8.016548 0.000000 26 C 8.970012 3.031380 11.090900 1.400558 9.219878 27 C 7.913442 3.763512 9.722076 1.400302 7.723931 28 C 10.000710 4.411473 12.189539 2.421720 10.039172 29 C 9.061442 4.946474 10.952477 2.422072 8.679459 30 C 10.042822 5.207786 12.128143 2.794146 9.795057 31 C 11.274949 6.618959 13.399859 4.229301 10.875814 32 H 4.832788 4.220995 4.847028 5.694018 5.970496 33 H 3.238777 3.841958 6.110407 4.618999 3.884616 34 H 2.644441 4.520555 5.145947 5.959103 4.136296 35 H 6.343657 4.880912 5.734586 4.919099 6.513724 36 H 6.019736 5.791721 4.337001 6.413602 6.495831 37 H 6.910557 4.656831 5.955420 5.393371 7.551934 38 H 3.704341 5.656432 5.086934 5.589516 3.184005 39 H 4.594755 7.261937 3.369083 7.390174 4.181298 40 H 4.723366 8.516587 2.161418 9.974076 6.027752 41 H 5.582971 9.420932 2.144300 9.812190 5.307646 42 H 1.080323 6.936734 4.875468 8.215113 3.150750 43 H 7.627754 1.079889 9.814909 2.942622 8.521011 44 H 3.135670 8.553273 5.901022 8.606376 1.080418 45 H 9.185491 2.744348 11.344475 2.162237 9.660123 46 H 7.223635 4.025710 8.807926 2.146646 6.914927 47 H 10.900802 5.074524 13.184988 3.404342 11.001699 48 H 9.328890 5.884773 11.093784 3.405026 8.709023 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149693 8.073707 7.528163 8.391181 33 H 5.758953 4.830434 6.833885 6.069173 6.967556 34 H 7.025206 6.364608 8.232641 7.674801 8.519455 35 H 6.212844 4.763105 7.164323 5.943697 7.049507 36 H 7.669942 6.423736 8.739158 7.662476 8.737037 37 H 6.492269 5.654907 7.606788 6.901523 7.786408 38 H 6.948999 5.179074 7.790937 6.255624 7.490777 39 H 8.783220 6.971766 9.664322 8.044689 9.337161 40 H 11.151330 10.208009 12.382155 11.535903 12.559326 41 H 11.193940 9.449597 12.122874 10.524888 11.819749 42 H 9.272502 8.450233 10.385353 9.655815 10.560128 43 H 2.929257 4.299327 4.257653 5.299989 5.282687 44 H 9.813486 8.163200 10.525512 8.999652 10.154525 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282023 3.310856 0.000000 34 H 9.883809 2.593215 1.778188 0.000000 35 H 8.298847 3.058448 4.284849 4.731612 0.000000 36 H 10.024769 2.492397 4.744208 4.530219 1.775857 37 H 9.105287 2.474203 4.898338 4.856631 1.774408 38 H 8.657893 4.034869 2.573321 3.479223 3.482203 39 H 10.487580 4.308057 4.508510 4.616927 3.521127 40 H 13.918794 4.511541 6.141416 4.677860 6.460477 41 H 12.965105 5.798262 6.571228 6.156904 5.546296 42 H 11.840473 4.756641 3.631759 2.540475 6.742607 43 H 6.622561 5.156267 4.672206 5.294768 5.939018 44 H 11.140137 6.907517 4.774925 5.187967 7.120497 45 H 4.583584 6.827931 6.013184 7.077856 6.644993 46 H 4.597191 5.590505 4.285635 5.829709 3.961793 47 H 2.675919 8.947398 7.748265 9.090538 8.164316 48 H 2.675821 8.060440 6.520077 8.177892 6.189085 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154512 4.692972 2.392704 0.000000 40 H 4.968657 6.177941 6.022870 4.948371 0.000000 41 H 4.521307 6.287841 4.732916 2.493789 4.298143 42 H 6.245741 7.042986 4.521809 5.253156 4.320181 43 H 6.830253 5.623404 6.644915 8.319733 9.356422 44 H 7.183609 8.308040 3.707804 4.555738 6.826770 45 H 7.949651 6.654808 7.500705 9.294870 11.201966 46 H 5.632595 5.100824 4.220638 5.945000 9.441358 47 H 9.706948 8.492609 8.837133 10.725119 13.291809 48 H 7.933074 7.349363 6.311191 8.009994 11.864748 41 42 43 44 45 41 H 0.000000 42 H 6.040907 0.000000 43 H 10.464132 7.607847 0.000000 44 H 5.538123 4.166698 9.360882 0.000000 45 H 11.637415 9.366106 2.295020 10.335474 0.000000 46 H 8.426546 7.829686 4.766119 7.324078 4.295011 47 H 13.175852 11.238837 4.714301 11.498319 2.454711 48 H 10.460477 10.016804 6.315922 8.906020 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833823 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557007246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135862300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000583 -0.000003692 -0.000002412 2 9 0.000000399 -0.000002268 -0.000000500 3 9 -0.000000491 0.000002140 0.000000517 4 8 -0.000000159 0.000001955 0.000000617 5 7 0.000000224 -0.000000862 0.000003062 6 7 0.000000227 -0.000000337 -0.000001656 7 7 -0.000000192 0.000000292 0.000004378 8 7 0.000000111 -0.000000354 0.000005946 9 7 -0.000000443 0.000001931 -0.000000460 10 6 -0.000000275 0.000000262 0.000000477 11 6 -0.000000058 -0.000000261 -0.000001966 12 6 0.000000220 -0.000001299 0.000001521 13 6 -0.000000164 0.000000616 0.000000206 14 6 -0.000000291 0.000001132 -0.000003107 15 6 0.000000295 -0.000001288 -0.000001641 16 6 0.000000277 -0.000000795 0.000000104 17 6 -0.000000346 0.000002475 0.000000689 18 6 0.000000109 -0.000001692 -0.000001978 19 6 -0.000000040 -0.000000222 -0.000000047 20 6 -0.000000612 0.000003033 0.000000727 21 6 0.000000842 -0.000002000 0.000004352 22 6 0.000000525 -0.000003147 -0.000002179 23 6 -0.000000095 0.000001553 0.000000386 24 6 0.000000130 -0.000000839 -0.000001623 25 6 0.000000142 0.000000339 0.000005449 26 6 0.000000228 -0.000001801 -0.000002163 27 6 -0.000000212 0.000000872 -0.000000750 28 6 0.000000072 -0.000001220 -0.000001800 29 6 -0.000000348 0.000001706 -0.000000554 30 6 -0.000000182 0.000000615 -0.000000979 31 6 -0.000000026 0.000001431 -0.000001120 32 1 0.000000214 -0.000001473 -0.000002190 33 1 0.000000264 -0.000001544 0.000001577 34 1 0.000000534 -0.000002596 0.000001127 35 1 -0.000000447 0.000002220 -0.000002753 36 1 -0.000000369 0.000001765 -0.000003080 37 1 -0.000000204 0.000000716 -0.000004514 38 1 -0.000000226 0.000001798 0.000001926 39 1 -0.000000685 0.000003570 0.000000870 40 1 0.000000223 -0.000001223 -0.000000177 41 1 -0.000000751 0.000004396 0.000001010 42 1 0.000000551 -0.000002814 0.000003850 43 1 0.000000693 -0.000004426 -0.000002370 44 1 -0.000000255 0.000001691 0.000006628 45 1 0.000000522 -0.000003187 -0.000002701 46 1 -0.000000315 0.000001729 -0.000000460 47 1 0.000000325 -0.000001926 -0.000002236 48 1 -0.000000522 0.000003030 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001255 RMS 0.000000175 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= -2.18D-11 DEPred=-4.36D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00212 0.00334 0.00587 0.00688 0.00865 Eigenvalues --- 0.00875 0.00990 0.01429 0.01543 0.01810 Eigenvalues --- 0.01869 0.01893 0.01975 0.02103 0.02115 Eigenvalues --- 0.02150 0.02167 0.02193 0.02200 0.02208 Eigenvalues --- 0.02213 0.02227 0.02247 0.02260 0.02277 Eigenvalues --- 0.02285 0.02292 0.02333 0.02507 0.02522 Eigenvalues --- 0.02591 0.02797 0.03300 0.03708 0.04002 Eigenvalues --- 0.05053 0.05357 0.05411 0.05598 0.05653 Eigenvalues --- 0.05713 0.06097 0.06476 0.06595 0.07383 Eigenvalues --- 0.07944 0.08187 0.08815 0.09354 0.12403 Eigenvalues --- 0.14688 0.15442 0.15840 0.15953 0.15979 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16029 Eigenvalues --- 0.16054 0.16140 0.16232 0.16774 0.17206 Eigenvalues --- 0.18125 0.20038 0.21887 0.22005 0.22333 Eigenvalues --- 0.22852 0.23104 0.23420 0.24116 0.24287 Eigenvalues --- 0.24665 0.24857 0.25013 0.25090 0.25550 Eigenvalues --- 0.25692 0.25918 0.26288 0.27180 0.28166 Eigenvalues --- 0.29095 0.29335 0.29978 0.31445 0.32389 Eigenvalues --- 0.32689 0.33224 0.34285 0.34517 0.34540 Eigenvalues --- 0.34666 0.34701 0.34829 0.35192 0.35281 Eigenvalues --- 0.35490 0.35502 0.35553 0.35637 0.35705 Eigenvalues --- 0.35821 0.36018 0.36067 0.36144 0.36319 Eigenvalues --- 0.36864 0.41141 0.41960 0.42511 0.42747 Eigenvalues --- 0.43150 0.43599 0.45027 0.46006 0.46531 Eigenvalues --- 0.46894 0.47444 0.47660 0.47826 0.48169 Eigenvalues --- 0.48923 0.49076 0.50481 0.51202 0.52361 Eigenvalues --- 0.53507 0.54416 0.56100 0.57466 0.62711 Eigenvalues --- 0.65311 0.68327 1.30626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.82670799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39290 0.60710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 0.00000 2.26766 A6 1.95216 -0.00000 -0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 0.00000 1.92594 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06031 0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 -0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 -0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 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3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.855473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700319 2.596317 2 9 0 -3.549645 -1.001975 1.765927 3 9 0 -6.991705 -0.957329 -1.399686 4 8 0 -0.814814 0.237159 -1.265060 5 7 0 -2.120088 2.019274 0.700898 6 7 0 1.556019 -1.052325 0.249753 7 7 0 -1.849525 2.725915 -0.421320 8 7 0 -3.659695 3.572205 0.623175 9 7 0 8.633975 0.988822 -1.670926 10 6 0 -1.514320 -0.222088 -0.134175 11 6 0 -0.878582 -1.580400 0.289260 12 6 0 -1.368039 0.817729 1.004593 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819064 -2.561691 -0.885894 15 6 0 0.489748 -1.407759 0.897998 16 6 0 -3.943008 -0.807257 0.486971 17 6 0 -3.470928 -0.246539 -1.766909 18 6 0 2.659368 -0.983872 1.074635 19 6 0 -5.286035 -0.989759 0.207547 20 6 0 -4.810027 -0.418964 -2.100401 21 6 0 -3.204824 2.529833 1.300438 22 6 0 2.418025 -1.299690 2.383129 23 6 0 -5.695243 -0.787677 -1.101114 24 6 0 3.954490 -0.573915 0.498168 25 6 0 -2.799905 3.644678 -0.422084 26 6 0 5.152632 -0.726732 1.207157 27 6 0 3.991141 -0.017073 -0.786133 28 6 0 6.358188 -0.324426 0.655393 29 6 0 5.191273 0.386737 -1.349520 30 6 0 6.380405 0.235397 -0.627533 31 6 0 7.626692 0.651779 -1.204652 32 1 0 -1.529848 -1.997159 1.062290 33 1 0 -0.314013 1.082030 1.108753 34 1 0 -1.736504 0.429524 1.952975 35 1 0 -0.160766 -2.178948 -1.666569 36 1 0 -1.815339 -2.714748 -1.307436 37 1 0 -0.436313 -3.526766 -0.545861 38 1 0 -1.013354 1.183824 -1.365621 39 1 0 -2.758282 0.035188 -2.532152 40 1 0 -5.982864 -1.277136 0.984416 41 1 0 -5.163876 -0.271734 -3.113444 42 1 0 -3.614330 2.120784 2.212623 43 1 0 3.102976 -1.306468 3.217969 44 1 0 -2.867342 4.390579 -1.200793 45 1 0 5.153024 -1.174176 2.194774 46 1 0 3.064960 0.097372 -1.336553 47 1 0 7.281091 -0.447554 1.210420 48 1 0 5.211019 0.819527 -2.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447659 0.000000 3 F 8.755881 4.676630 0.000000 4 O 4.599518 4.266338 6.292766 0.000000 5 N 5.073842 3.507972 6.083195 2.957138 0.000000 6 N 2.560102 5.326268 8.705932 3.094879 4.811654 7 N 5.960395 4.644526 6.400429 2.824258 1.353484 8 N 7.159518 4.716049 5.975862 4.772977 2.188156 9 N 9.347887 12.814673 15.748744 9.487325 11.060617 10 C 3.850955 2.891567 5.669553 1.406812 2.467388 11 C 2.834394 3.106397 6.372678 2.392383 3.829939 12 C 3.663087 2.941149 6.368438 2.407165 1.449661 13 C 5.014992 2.369866 4.133616 2.419651 2.855119 14 C 3.920805 4.113508 6.398395 2.824419 5.019543 15 C 1.744963 4.151465 7.839284 3.014375 4.312151 16 C 5.234447 1.352176 3.588390 3.734436 3.370175 17 C 6.251623 3.613560 3.610532 2.746045 3.612305 18 C 2.534283 6.247404 9.963241 4.362915 5.657010 19 C 6.542911 2.333184 2.343834 4.864742 4.395554 20 C 7.400460 4.108158 2.353839 4.134008 4.585635 21 C 5.943248 3.579001 5.813040 4.189305 1.340436 22 C 1.715500 6.006885 10.147409 5.111011 5.868551 23 C 7.498072 3.587400 1.341171 4.989565 4.889576 24 C 3.981524 7.622499 11.116116 5.149084 6.608043 25 C 7.097788 5.190461 6.301219 4.032664 2.089301 26 C 4.705409 8.724541 12.423112 6.530800 7.790334 27 C 4.969008 8.021627 11.040083 4.836446 6.610983 28 C 6.079410 9.992873 13.521965 7.446843 8.796372 29 C 6.287237 9.382866 12.256996 6.008542 7.766942 30 C 6.759308 10.289103 13.447384 7.223407 8.786656 31 C 8.190311 11.682027 14.707984 8.451898 10.025013 32 H 2.775148 2.359042 6.080662 3.304544 4.075626 33 H 3.334014 3.904391 7.419085 2.568968 2.075254 34 H 3.346765 2.317684 6.385987 3.352949 2.059646 35 H 4.388144 4.965057 6.944444 2.535066 5.202778 36 H 4.787431 3.922623 5.467338 3.117147 5.151431 37 H 3.827412 4.627287 7.092545 3.850668 5.928581 38 H 5.212767 4.584439 6.350305 0.972474 2.488641 39 H 6.458879 4.491709 4.493266 2.328816 3.846622 40 H 6.949290 2.570414 2.608443 5.836264 5.086034 41 H 8.353303 5.191075 2.597685 4.752877 5.390971 42 H 5.823631 3.155209 5.824964 4.845577 2.127998 43 H 2.452358 6.816048 11.106179 6.150561 6.684056 44 H 8.043700 6.192463 6.756481 4.633346 3.130160 45 H 4.439003 8.714930 12.667343 7.041122 8.082570 46 H 4.898492 7.388298 10.112016 3.882949 5.893186 47 H 6.779918 10.859136 14.518444 8.493557 9.732781 48 H 7.108313 9.846443 12.367457 6.149171 8.028160 6 7 8 9 10 6 N 0.000000 7 N 5.130611 0.000000 8 N 6.980644 2.254749 0.000000 9 N 7.612670 10.699663 12.769929 0.000000 10 C 3.203698 2.980862 4.424124 10.335173 0.000000 11 C 2.491527 4.471242 5.864761 10.046491 1.558355 12 C 3.552042 2.430273 3.603374 10.355094 1.549003 13 C 4.652371 3.361855 4.203446 11.780948 1.536038 14 C 3.034617 5.407074 6.926121 10.128295 2.553861 15 C 1.297494 4.929509 6.487947 8.869691 2.547054 16 C 5.509594 4.206063 4.390730 12.886540 2.574251 17 C 5.475986 3.643493 4.508985 12.168156 2.548477 18 C 1.379310 6.027480 7.803346 6.864806 4.411486 19 C 6.842470 5.100128 4.860992 14.184855 3.864184 20 C 6.815491 4.634021 4.966947 13.524330 3.842719 21 C 6.049911 2.199939 1.323682 12.302881 3.533976 22 C 2.314203 6.502493 7.985705 7.765995 4.791804 23 C 7.380764 5.253284 5.111282 14.450160 4.328392 24 C 2.458302 6.739505 8.670741 5.389313 5.516478 25 C 6.441062 1.321873 1.355381 11.804524 4.085034 26 C 3.736075 7.975143 9.822373 4.831795 6.819244 27 C 2.841588 6.463007 8.567635 4.832245 5.547719 28 C 4.873931 8.822156 10.749081 3.509357 7.912665 29 C 4.224173 7.477041 9.611366 3.509702 6.841981 30 C 5.069769 8.600986 10.653740 2.595168 7.923344 31 C 6.470883 9.732130 11.800524 1.160012 9.244873 32 H 3.327989 4.960920 5.978870 10.940286 2.140712 33 H 2.964857 2.720529 4.198850 9.370261 2.164794 34 H 3.992186 3.305066 3.917076 10.999650 2.197762 35 H 2.808722 5.334813 7.110639 9.347848 2.830130 36 H 4.068728 5.512457 6.830424 11.092192 2.771373 37 H 3.274943 6.411607 7.883669 10.194431 3.500355 38 H 3.769811 1.992217 4.082008 9.654129 1.934946 39 H 5.247368 3.538568 4.824845 11.464495 2.713656 40 H 7.577930 5.923259 5.389223 15.027887 4.725701 41 H 7.554959 5.217121 5.567831 13.930202 4.711450 42 H 6.376049 3.227750 2.152911 12.899003 3.925118 43 H 3.356780 7.350633 8.733163 7.730562 5.807940 44 H 7.162081 2.101104 2.150446 12.003053 4.923925 45 H 4.091014 8.431509 10.132229 5.633757 7.126286 46 H 2.472866 5.647925 7.818950 5.649816 4.745269 47 H 5.836530 9.803144 11.670652 3.492223 8.900452 48 H 4.856595 7.561707 9.750204 3.492464 7.155080 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075251 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836903 4.492089 17 C 3.567531 3.638136 1.394850 3.628843 4.912954 18 C 3.672840 4.412559 5.890417 4.293329 2.217686 19 C 4.447603 4.387822 2.448954 4.860084 5.831904 20 C 4.745068 4.797675 2.438531 4.689786 6.168932 21 C 4.829896 2.528359 3.456520 6.032869 5.414466 22 C 3.915445 4.551715 6.182255 4.770524 2.436298 23 C 5.075605 5.073069 2.792453 5.193319 6.529553 24 C 4.941178 5.524714 7.021460 5.352914 3.586028 25 C 5.612391 3.475239 4.082838 6.531299 6.171836 26 C 6.160099 6.704144 8.326893 6.588557 4.722485 27 C 5.226343 5.711778 7.009536 5.442711 4.126750 28 C 7.354071 7.817995 9.424768 7.674233 5.972525 29 C 6.587743 6.982276 8.278092 6.710612 5.511432 30 C 7.538602 7.939857 9.404345 7.728053 6.302940 31 C 8.919310 9.263557 10.706113 9.042056 7.720027 32 H 1.093349 2.820126 2.635361 2.149263 2.110249 33 H 2.842331 1.091639 3.462482 4.184543 2.624786 34 H 2.746593 1.088989 2.863068 4.224717 3.073236 35 H 2.167668 4.191979 3.541154 1.090550 2.755885 36 H 2.171105 4.245463 2.704035 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092470 2.726263 38 H 3.224551 2.424405 2.713393 3.781107 3.754942 39 H 3.755497 3.879912 2.130492 3.635177 4.939405 40 H 5.160320 5.068084 3.424301 5.640299 6.474506 41 H 5.626254 5.705571 3.422498 5.392891 7.024648 42 H 4.988227 2.864107 3.753026 6.272152 5.569768 43 H 4.950271 5.422290 7.181831 5.813748 3.495924 44 H 6.467458 4.458351 4.880793 7.254561 7.021090 45 H 6.338476 6.921595 8.607567 6.861599 4.845857 46 H 4.583635 5.064717 6.148603 4.728567 3.726977 47 H 8.289279 8.743613 10.415966 8.629984 6.866000 48 H 7.054998 7.381874 8.513965 7.065297 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630830 6.796953 0.000000 19 C 1.383873 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135836 2.424668 0.000000 21 C 3.513234 4.145802 6.840018 4.232419 4.778890 22 C 6.655873 7.280915 1.367531 8.011352 8.551167 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900952 7.770109 1.475710 9.254441 9.142939 25 C 4.685381 4.171379 7.312134 5.296724 4.834307 26 C 9.124462 9.134629 2.509989 10.489717 10.501868 27 C 8.074398 7.529745 2.484105 9.380805 8.907827 28 C 10.313880 10.123494 3.780463 11.671810 11.503580 29 C 9.393263 8.695342 3.763726 10.681440 10.061757 30 C 10.435617 9.928706 4.269673 11.760280 11.305896 31 C 11.783392 11.148107 5.704806 13.093031 12.514825 32 H 2.751399 3.851861 4.310039 3.981755 4.822125 33 H 4.138312 4.472208 3.620789 5.461271 5.724142 34 H 2.923603 4.159667 4.700304 4.202387 5.157164 35 H 4.563400 3.834246 4.110421 5.585235 4.990128 36 H 3.374224 3.007349 5.356604 4.161308 3.855849 37 H 4.556247 4.632466 4.321523 5.524838 5.586090 38 H 3.997420 2.871697 4.913516 5.045307 4.186115 39 H 3.350879 1.082974 6.587741 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410000 41 H 3.839308 2.163299 8.902263 3.399921 1.083116 42 H 3.414576 4.632651 7.091769 4.060838 5.146085 43 H 7.573206 8.317973 2.212405 8.918433 9.575403 44 H 5.569838 4.710378 8.037837 6.064777 5.264506 45 H 9.262236 9.535617 2.740300 10.628124 10.875718 46 H 7.297616 6.559064 2.673466 8.561846 7.928775 47 H 11.253140 11.158442 4.654718 12.618732 12.536247 48 H 9.718682 8.766121 4.630886 10.953000 10.100208 21 22 23 24 25 21 C 0.000000 22 C 6.888679 0.000000 23 C 4.793278 8.844616 0.000000 24 C 7.844276 2.537824 9.783698 0.000000 25 C 2.091393 7.716398 5.337587 8.016561 0.000000 26 C 8.970004 3.031379 11.090907 1.400558 9.219897 27 C 7.913433 3.763512 9.722092 1.400302 7.723941 28 C 10.000703 4.411473 12.189549 2.421720 10.039193 29 C 9.061433 4.946473 10.952496 2.422072 8.679472 30 C 10.042814 5.207785 12.128158 2.794146 9.795075 31 C 11.274941 6.618958 13.399877 4.229301 10.875835 32 H 4.832796 4.220994 4.847027 5.694017 5.970489 33 H 3.238775 3.841960 6.110397 4.618992 3.884622 34 H 2.644441 4.520544 5.145936 5.959091 4.136297 35 H 6.343660 4.880913 5.734614 4.919100 6.513710 36 H 6.019742 5.791722 4.337029 6.413603 6.495808 37 H 6.910562 4.656834 5.955440 5.393373 7.551921 38 H 3.704341 5.656441 5.086931 5.589529 3.183995 39 H 4.594714 7.261958 3.369083 7.390206 4.181213 40 H 4.723388 8.516563 2.161418 9.974064 6.027747 41 H 5.582921 9.420946 2.144300 9.812219 5.307547 42 H 1.080323 6.936716 4.875469 8.215096 3.150750 43 H 7.627743 1.079889 9.814901 2.942622 8.521024 44 H 3.135670 8.553289 5.900957 8.606397 1.080418 45 H 9.185485 2.744348 11.344476 2.162237 9.660144 46 H 7.223626 4.025709 8.807945 2.146646 6.914931 47 H 10.900796 5.074524 13.184996 3.404342 11.001724 48 H 9.328881 5.884772 11.093807 3.405026 8.709033 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391181 33 H 5.758951 4.830422 6.833880 6.069161 6.967547 34 H 7.025195 6.364596 8.232629 7.674789 8.519443 35 H 6.212844 4.763109 7.164323 5.943701 7.049509 36 H 7.669942 6.423739 8.739158 7.662479 8.737039 37 H 6.492269 5.654911 7.606789 6.901528 7.786410 38 H 6.949014 5.179086 7.790953 6.255637 7.490792 39 H 8.783251 6.971802 9.664356 8.044726 9.337197 40 H 11.151315 10.208006 12.382143 11.535903 12.559321 41 H 11.193969 9.449633 12.122906 10.524928 11.819786 42 H 9.272483 8.450217 10.385333 9.655797 10.560109 43 H 2.929257 4.299327 4.257652 5.299988 5.282686 44 H 9.813515 8.163219 10.525545 8.999675 10.154555 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282014 3.310865 0.000000 34 H 9.883797 2.593225 1.778189 0.000000 35 H 8.298849 3.058447 4.284842 4.731614 0.000000 36 H 10.024771 2.492397 4.744205 4.530225 1.775857 37 H 9.105289 2.474201 4.898338 4.856636 1.774408 38 H 8.657909 4.034870 2.573318 3.479223 3.482199 39 H 10.487618 4.308074 4.508495 4.616914 3.521181 40 H 13.918791 4.511523 6.141416 4.677860 6.460480 41 H 12.965145 5.798276 6.571210 6.156886 5.546352 42 H 11.840453 4.756657 3.631753 2.540475 6.742620 43 H 6.622561 5.156265 4.672208 5.294756 5.939018 44 H 11.140171 6.907506 4.774933 5.187968 7.120476 45 H 4.583584 6.827928 6.013185 7.077846 6.644991 46 H 4.597191 5.590507 4.285619 5.829697 3.961799 47 H 2.675919 8.947395 7.748263 9.090527 8.164315 48 H 2.675822 8.060442 6.520062 8.177880 6.189090 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980632 4.816082 0.000000 39 H 3.154555 4.693017 2.392684 0.000000 40 H 4.968659 6.177929 6.022875 4.948371 0.000000 41 H 4.521358 6.287891 4.732902 2.493789 4.298143 42 H 6.245763 7.043001 4.521813 5.253134 4.320221 43 H 6.830254 5.623407 6.644924 8.319752 9.356394 44 H 7.183575 8.308020 3.707791 4.555638 6.826756 45 H 7.949649 6.654806 7.500719 9.294899 11.201944 46 H 5.632600 5.100831 4.220648 5.945037 9.441360 47 H 9.706947 8.492608 8.837149 10.725153 13.291794 48 H 7.933078 7.349369 6.311204 8.010033 11.864753 41 42 43 44 45 41 H 0.000000 42 H 6.040879 0.000000 43 H 10.464144 7.607824 0.000000 44 H 5.538001 4.166697 9.360903 0.000000 45 H 11.637439 9.366086 2.295021 10.335504 0.000000 46 H 8.426584 7.829672 4.766118 7.324088 4.295011 47 H 13.175884 11.238816 4.714301 11.498356 2.454711 48 H 10.460521 10.016788 6.315920 8.906040 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8565982163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8144836968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003382 -0.000002275 2 9 0.000000373 -0.000002285 -0.000000245 3 9 -0.000000322 0.000001963 0.000000439 4 8 -0.000000492 0.000001455 0.000000598 5 7 0.000000022 -0.000000819 0.000003583 6 7 -0.000000147 -0.000000618 -0.000001623 7 7 0.000000107 0.000000762 0.000004159 8 7 0.000000354 -0.000001099 0.000005665 9 7 -0.000000363 0.000001949 -0.000000715 10 6 0.000000173 0.000000092 0.000000053 11 6 0.000000086 -0.000000475 -0.000001736 12 6 0.000000322 -0.000001352 0.000001507 13 6 -0.000000116 0.000000723 0.000000317 14 6 -0.000000281 0.000001211 -0.000003116 15 6 0.000000189 -0.000001155 -0.000002130 16 6 0.000000179 -0.000000401 -0.000000201 17 6 -0.000000478 0.000002448 0.000000567 18 6 0.000000344 -0.000001313 -0.000001656 19 6 -0.000000090 -0.000000082 0.000000017 20 6 -0.000000355 0.000002815 0.000000652 21 6 0.000000146 -0.000001650 0.000004190 22 6 0.000000560 -0.000003532 -0.000002254 23 6 -0.000000319 0.000001640 0.000000587 24 6 0.000000103 -0.000000844 -0.000001593 25 6 0.000000103 0.000000930 0.000005883 26 6 0.000000289 -0.000001818 -0.000002081 27 6 -0.000000159 0.000000954 -0.000000883 28 6 0.000000167 -0.000001036 -0.000001970 29 6 -0.000000193 0.000001592 -0.000000561 30 6 -0.000000082 0.000000619 -0.000001137 31 6 -0.000000374 0.000001347 -0.000000623 32 1 0.000000183 -0.000001405 -0.000002178 33 1 0.000000327 -0.000001492 0.000001704 34 1 0.000000433 -0.000002606 0.000001098 35 1 -0.000000467 0.000002206 -0.000002768 36 1 -0.000000409 0.000001769 -0.000003115 37 1 -0.000000222 0.000000699 -0.000004533 38 1 -0.000000295 0.000001910 0.000001943 39 1 -0.000000509 0.000003364 0.000000798 40 1 0.000000223 -0.000001141 -0.000000148 41 1 -0.000000728 0.000004202 0.000000973 42 1 0.000000576 -0.000002977 0.000003785 43 1 0.000000775 -0.000004474 -0.000002389 44 1 -0.000000062 0.000001698 0.000006770 45 1 0.000000477 -0.000003133 -0.000002659 46 1 -0.000000324 0.000001667 -0.000000483 47 1 0.000000258 -0.000001867 -0.000002210 48 1 -0.000000532 0.000002943 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001169 RMS 0.000000164 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 207 208 DE= 8.19D-12 DEPred=-7.86D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.60496664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814406D-03 Quartic linear search produced a step of -0.54147. Iteration 1 RMS(Cart)= 0.00004419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.468521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700313 2.596326 2 9 0 -3.549670 -1.001920 1.765938 3 9 0 -6.991693 -0.957386 -1.399716 4 8 0 -0.814819 0.237154 -1.265058 5 7 0 -2.120087 2.019283 0.700894 6 7 0 1.556013 -1.052323 0.249758 7 7 0 -1.849500 2.725932 -0.421313 8 7 0 -3.659663 3.572242 0.623176 9 7 0 8.633962 0.988834 -1.670938 10 6 0 -1.514325 -0.222087 -0.134170 11 6 0 -0.878588 -1.580397 0.289273 12 6 0 -1.368045 0.817735 1.004593 13 6 0 -2.998795 -0.433060 -0.467715 14 6 0 -0.819075 -2.561698 -0.885873 15 6 0 0.489744 -1.407755 0.898006 16 6 0 -3.943019 -0.807236 0.486971 17 6 0 -3.470917 -0.246585 -1.766920 18 6 0 2.659365 -0.983870 1.074637 19 6 0 -5.286043 -0.989752 0.207539 20 6 0 -4.810010 -0.419029 -2.100422 21 6 0 -3.204817 2.529854 1.300431 22 6 0 2.418028 -1.299692 2.383130 23 6 0 -5.695236 -0.787715 -1.101132 24 6 0 3.954485 -0.573913 0.498166 25 6 0 -2.799862 3.644714 -0.422074 26 6 0 5.152636 -0.726792 1.207125 27 6 0 3.991124 -0.017005 -0.786107 28 6 0 6.358190 -0.324481 0.655359 29 6 0 5.191253 0.386808 -1.349495 30 6 0 6.380396 0.235406 -0.627538 31 6 0 7.626682 0.651791 -1.204659 32 1 0 -1.529854 -1.997149 1.062309 33 1 0 -0.314019 1.082033 1.108759 34 1 0 -1.736516 0.429532 1.952974 35 1 0 -0.160789 -2.178956 -1.666557 36 1 0 -1.815354 -2.714767 -1.307403 37 1 0 -0.436313 -3.526768 -0.545837 38 1 0 -1.013349 1.183821 -1.365618 39 1 0 -2.758262 0.035120 -2.532163 40 1 0 -5.982877 -1.277109 0.984410 41 1 0 -5.163848 -0.271836 -3.113474 42 1 0 -3.614340 2.120801 2.212607 43 1 0 3.102983 -1.306469 3.217967 44 1 0 -2.867279 4.390626 -1.200773 45 1 0 5.153036 -1.174288 2.194719 46 1 0 3.064934 0.097487 -1.336504 47 1 0 7.281102 -0.447658 1.210363 48 1 0 5.210991 0.819650 -2.343202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447691 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599522 4.266339 6.292760 0.000000 5 N 5.073849 3.507947 6.083229 2.957140 0.000000 6 N 2.560102 5.326288 8.705921 3.094877 4.811652 7 N 5.960394 4.644515 6.400488 2.824268 1.353484 8 N 7.159524 4.716032 5.975956 4.772985 2.188154 9 N 9.347887 12.814683 15.748728 9.487319 11.060605 10 C 3.850960 2.891571 5.669553 1.406811 2.467391 11 C 2.834394 3.106421 6.372666 2.392385 3.829941 12 C 3.663095 2.941135 6.368452 2.407167 1.449661 13 C 5.014997 2.369867 4.133616 2.419647 2.855129 14 C 3.920801 4.113533 6.398364 2.824424 5.019546 15 C 1.744964 4.151490 7.839277 3.014375 4.312152 16 C 5.234464 1.352177 3.588391 3.734433 3.370171 17 C 6.251618 3.613561 3.610532 2.746039 3.612341 18 C 2.534283 6.247427 9.963235 4.362915 5.657011 19 C 6.542926 2.333184 2.343834 4.864739 4.395562 20 C 7.400454 4.108158 2.353839 4.134001 4.585676 21 C 5.943258 3.578973 5.813095 4.189308 1.340436 22 C 1.715501 6.006913 10.147411 5.111015 5.868560 23 C 7.498075 3.587399 1.341171 4.989559 4.889605 24 C 3.981524 7.622518 11.116106 5.149082 6.608039 25 C 7.097789 5.190454 6.301314 4.032677 2.089301 26 C 4.705411 8.724568 12.423105 6.530804 7.790359 27 C 4.969005 8.021631 11.040068 4.836432 6.610940 28 C 6.079411 9.992897 13.521956 7.446845 8.796390 29 C 6.287234 9.382869 12.256980 6.008530 7.766901 30 C 6.759307 10.289116 13.447371 7.223403 8.786646 31 C 8.190311 11.682039 14.707970 8.451894 10.025001 32 H 2.775146 2.359075 6.080655 3.304546 4.075625 33 H 3.334014 3.904379 7.419098 2.568975 2.075253 34 H 3.346779 2.317663 6.385997 3.352949 2.059645 35 H 4.388148 4.965073 6.944400 2.535063 5.202776 36 H 4.787425 3.922643 5.467302 3.117162 5.151441 37 H 3.827403 4.627327 7.092520 3.850669 5.928584 38 H 5.212766 4.584434 6.350317 0.972474 2.488642 39 H 6.458864 4.491710 4.493266 2.328808 3.846665 40 H 6.949309 2.570411 2.608446 5.836260 5.086033 41 H 8.353292 5.191075 2.597684 4.752869 5.391021 42 H 5.823648 3.155167 5.825001 4.845576 2.127998 43 H 2.452360 6.816079 11.106185 6.150565 6.684066 44 H 8.043698 6.192462 6.756597 4.633363 3.130160 45 H 4.439006 8.714967 12.667338 7.041130 8.082618 46 H 4.898487 7.388290 10.111998 3.882924 5.893109 47 H 6.779920 10.859166 14.518437 8.493563 9.732815 48 H 7.108309 9.846437 12.367438 6.149153 8.028097 6 7 8 9 10 6 N 0.000000 7 N 5.130601 0.000000 8 N 6.980639 2.254748 0.000000 9 N 7.612670 10.699629 12.769893 0.000000 10 C 3.203696 2.980874 4.424137 10.335169 0.000000 11 C 2.491528 4.471249 5.864773 10.046492 1.558355 12 C 3.552043 2.430273 3.603374 10.355090 1.549003 13 C 4.652368 3.361884 4.203480 11.780941 1.536038 14 C 3.034620 5.407090 6.926138 10.128303 2.553861 15 C 1.297493 4.929506 6.487949 8.869690 2.547054 16 C 5.509600 4.206076 4.390748 12.886539 2.574251 17 C 5.475969 3.643557 4.509060 12.168138 2.548476 18 C 1.379310 6.027468 7.803339 6.864805 4.411487 19 C 6.842473 5.100155 4.861034 14.184852 3.864186 20 C 6.815472 4.634092 4.967045 13.524309 3.842717 21 C 6.049910 2.199940 1.323682 12.302864 3.533982 22 C 2.314204 6.502487 7.985706 7.765994 4.791809 23 C 7.380755 5.253338 5.111363 14.450146 4.328391 24 C 2.458302 6.739485 8.670726 5.389313 5.516476 25 C 6.441053 1.321873 1.355381 11.804477 4.085051 26 C 3.736070 7.975150 9.822388 4.831796 6.819250 27 C 2.841595 6.462946 8.567573 4.832244 5.547706 28 C 4.873927 8.822155 10.749087 3.509358 7.912669 29 C 4.224177 7.476980 9.611303 3.509702 6.841969 30 C 5.069769 8.600955 10.653710 2.595168 7.923340 31 C 6.470884 9.732097 11.800491 1.160012 9.244869 32 H 3.327989 4.960928 5.978884 10.940287 2.140712 33 H 2.964857 2.720520 4.198842 9.370260 2.164795 34 H 3.992191 3.305065 3.917076 10.999653 2.197760 35 H 2.808732 5.334820 7.110646 9.347864 2.830124 36 H 4.068733 5.512488 6.830454 11.092206 2.771380 37 H 3.274937 6.411619 7.883687 10.194430 3.500356 38 H 3.769802 1.992227 4.082014 9.654111 1.934947 39 H 5.247341 3.538645 4.824928 11.464469 2.713652 40 H 7.577936 5.923276 5.389251 15.027886 4.725701 41 H 7.554934 5.217207 5.567950 13.930175 4.711448 42 H 6.376053 3.227751 2.152911 12.898999 3.925119 43 H 3.356780 7.350626 8.733163 7.730558 5.807946 44 H 7.162070 2.101104 2.150446 12.002991 4.923947 45 H 4.091005 8.431539 10.132273 5.633760 7.126297 46 H 2.472879 5.647828 7.818854 5.649815 4.745245 47 H 5.836524 9.803159 11.670678 3.492225 8.900459 48 H 4.856602 7.561620 9.750111 3.492463 7.155062 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526794 2.528146 0.000000 14 C 1.532143 3.910984 3.075245 0.000000 15 C 1.507546 2.900955 3.871062 2.495359 0.000000 16 C 3.166638 3.088519 1.393912 3.836907 4.492099 17 C 3.567514 3.638150 1.394851 3.628810 4.912941 18 C 3.672840 4.412564 5.890417 4.293331 2.217687 19 C 4.447606 4.387825 2.448954 4.860078 5.831911 20 C 4.745050 4.797690 2.438531 4.689746 6.168917 21 C 4.829901 2.528360 3.456537 6.032876 5.414470 22 C 3.915445 4.551725 6.182260 4.770522 2.436299 23 C 5.075596 5.073079 2.792453 5.193293 6.529547 24 C 4.941178 5.524715 7.021457 5.352918 3.586028 25 C 5.612405 3.475240 4.082879 6.531322 6.171836 26 C 6.160094 6.704168 8.326896 6.588540 4.722481 27 C 5.226350 5.711750 7.009525 5.442741 4.126752 28 C 7.354068 7.818013 9.424768 7.674222 5.972522 29 C 6.587749 6.982251 8.278080 6.710640 5.511434 30 C 7.538603 7.939855 9.404340 7.728060 6.302939 31 C 8.919311 9.263554 10.706107 9.042066 7.720027 32 H 1.093349 2.820121 2.635363 2.149264 2.110250 33 H 2.842328 1.091639 3.462485 4.184544 2.624784 34 H 2.746590 1.088989 2.863066 4.224714 3.073242 35 H 2.167667 4.191976 3.541137 1.090550 2.755890 36 H 2.171106 4.245466 2.704033 1.092561 3.447548 37 H 2.163649 4.706024 4.017890 1.092471 2.726258 38 H 3.224551 2.424404 2.713398 3.781113 3.754937 39 H 3.755472 3.879928 2.130492 3.635131 4.939382 40 H 5.160326 5.068082 3.424300 5.640299 6.474516 41 H 5.626231 5.705591 3.422498 5.392840 7.024627 42 H 4.988228 2.864109 3.753030 6.272151 5.569774 43 H 4.950272 5.422301 7.181837 5.813746 3.495925 44 H 6.467476 4.458352 4.880843 7.254592 7.021089 45 H 6.338465 6.921636 8.607573 6.861564 4.845850 46 H 4.583647 5.064662 6.148584 4.728622 3.726982 47 H 8.289273 8.743643 10.415970 8.629962 6.865996 48 H 7.055007 7.381833 8.513948 7.065340 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630839 6.796941 0.000000 19 C 1.383874 2.783068 7.992584 0.000000 20 C 2.756262 1.390730 8.135823 2.424668 0.000000 21 C 3.513236 4.145850 6.840020 4.232439 4.778950 22 C 6.655888 7.280909 1.367531 8.011365 8.551160 23 C 2.364894 2.384049 8.635498 1.385958 1.384967 24 C 7.900957 7.770094 1.475710 9.254444 9.142922 25 C 4.685406 4.171467 7.312120 5.296771 4.834414 26 C 9.124474 9.134616 2.509988 10.489725 10.501852 27 C 8.074392 7.529725 2.484105 9.380799 8.907806 28 C 10.313889 10.123481 3.780462 11.671816 11.503563 29 C 9.393257 8.695322 3.763726 10.681433 10.061736 30 C 10.435618 9.928690 4.269673 11.760279 11.305877 31 C 11.783392 11.148090 5.704806 13.093029 12.514805 32 H 2.751413 3.851850 4.310039 3.981763 4.822111 33 H 4.138308 4.472222 3.620792 5.461274 5.724157 34 H 2.923596 4.159675 4.700314 4.202386 5.157174 35 H 4.563393 3.834199 4.110432 5.585218 4.990074 36 H 3.374227 3.007319 5.356607 4.161299 3.855808 37 H 4.556263 4.632437 4.321514 5.524845 5.586054 38 H 3.997419 2.871715 4.913509 5.045310 4.186132 39 H 3.350878 1.082974 6.587719 3.866006 2.145302 40 H 2.151569 3.865455 8.647687 1.082442 3.410001 41 H 3.839308 2.163298 8.902243 3.399921 1.083116 42 H 3.414564 4.632680 7.091780 4.060841 5.146124 43 H 7.573223 8.317970 2.212403 8.918449 9.575399 44 H 5.569872 4.710481 8.037817 6.064836 5.264633 45 H 9.262253 9.535606 2.740298 10.628137 10.875704 46 H 7.297602 6.559040 2.673466 8.561833 7.928752 47 H 11.253154 11.158430 4.654717 12.618742 12.536232 48 H 9.718669 8.766099 4.630886 10.952987 10.100185 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793325 8.844618 0.000000 24 C 7.844272 2.537823 9.783690 0.000000 25 C 2.091394 7.716391 5.337672 8.016536 0.000000 26 C 8.970032 3.031383 11.090902 1.400557 9.219901 27 C 7.913387 3.763506 9.722078 1.400302 7.723871 28 C 10.000723 4.411475 12.189542 2.421719 10.039188 29 C 9.061388 4.946469 10.952481 2.422072 8.679399 30 C 10.042802 5.207783 12.128147 2.794146 9.795035 31 C 11.274926 6.618957 13.399865 4.229301 10.875791 32 H 4.832801 4.220993 4.847022 5.694017 5.970505 33 H 3.238771 3.841967 6.110408 4.618994 3.884611 34 H 2.644441 4.520562 5.145942 5.959099 4.136297 35 H 6.343660 4.880919 5.734576 4.919113 6.513722 36 H 6.019756 5.791718 4.336999 6.413609 6.495849 37 H 6.910571 4.656821 5.955421 5.393366 7.551942 38 H 3.704343 5.656439 5.086942 5.589517 3.184006 39 H 4.594768 7.261943 3.369084 7.390182 4.181313 40 H 4.723394 8.516580 2.161419 9.974071 6.027780 41 H 5.582995 9.420933 2.144300 9.812196 5.307677 42 H 1.080323 6.936736 4.875497 8.215102 3.150751 43 H 7.627756 1.079890 9.814906 2.942620 8.521014 44 H 3.135671 8.553277 5.901059 8.606364 1.080418 45 H 9.185539 2.744357 11.344474 2.162236 9.660174 46 H 7.223546 4.025702 8.807927 2.146647 6.914827 47 H 10.900834 5.074528 13.184991 3.404342 11.001735 48 H 9.328810 5.884766 11.093789 3.405026 8.708931 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149699 8.073702 7.528169 8.391182 33 H 5.758979 4.830389 6.833903 6.069133 6.967545 34 H 7.025226 6.364575 8.232655 7.674771 8.519447 35 H 6.212835 4.763151 7.164319 5.943739 7.049526 36 H 7.669927 6.423773 8.739149 7.662512 8.737051 37 H 6.492233 5.654941 7.606759 6.901554 7.786408 38 H 6.949016 5.179051 7.790951 6.255604 7.490776 39 H 8.783228 6.971774 9.664332 8.044699 9.337172 40 H 11.151327 10.208001 12.382153 11.535897 12.559323 41 H 11.193945 9.449608 12.122881 10.524902 11.819761 42 H 9.272521 8.450182 10.385364 9.655764 10.560108 43 H 2.929264 4.299316 4.257655 5.299978 5.282681 44 H 9.813510 8.163139 10.525528 8.999589 10.154503 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282013 3.310857 0.000000 34 H 9.883801 2.593217 1.778188 0.000000 35 H 8.298867 3.058448 4.284846 4.731610 0.000000 36 H 10.024785 2.492393 4.744211 4.530220 1.775857 37 H 9.105289 2.474207 4.898335 4.856634 1.774408 38 H 8.657892 4.034871 2.573319 3.479221 3.482197 39 H 10.487593 4.308055 4.508511 4.616924 3.521118 40 H 13.918792 4.511535 6.141414 4.677855 6.460469 41 H 12.965119 5.798257 6.571230 6.156900 5.546285 42 H 11.840450 4.756657 3.631755 2.540477 6.742614 43 H 6.622556 5.156265 4.672215 5.294777 5.939025 44 H 11.140112 6.907527 4.774921 5.187968 7.120495 45 H 4.583586 6.827918 6.013233 7.077896 6.644964 46 H 4.597192 5.590517 4.285553 5.829652 3.961871 47 H 2.675920 8.947389 7.748298 9.090564 8.164301 48 H 2.675822 8.060450 6.520016 8.177847 6.189145 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980652 4.816084 0.000000 39 H 3.154519 4.692972 2.392710 0.000000 40 H 4.968653 6.177944 6.022875 4.948371 0.000000 41 H 4.521306 6.287840 4.732925 2.493790 4.298143 42 H 6.245762 7.043004 4.521812 5.253169 4.320212 43 H 6.830250 5.623394 6.644922 8.319739 9.356414 44 H 7.183629 8.308048 3.707806 4.555757 6.826801 45 H 7.949616 6.654744 7.500732 9.294876 11.201963 46 H 5.632658 5.100893 4.220588 5.945007 9.441348 47 H 9.706928 8.492564 8.837156 10.725130 13.291809 48 H 7.933127 7.349416 6.311157 8.010005 11.864741 41 42 43 44 45 41 H 0.000000 42 H 6.040929 0.000000 43 H 10.464134 7.607848 0.000000 44 H 5.538160 4.166698 9.360885 0.000000 45 H 11.637415 9.366152 2.295043 10.335525 0.000000 46 H 8.426558 7.829604 4.766103 7.323975 4.295010 47 H 13.175859 11.238867 4.714308 11.498356 2.454712 48 H 10.460495 10.016729 6.315907 8.905922 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833814 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8548826181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8127681924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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= -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1352 251. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000666 -0.000003729 -0.000002455 2 9 0.000000346 -0.000002197 -0.000000698 3 9 -0.000000205 0.000002114 0.000000639 4 8 0.000000250 0.000001745 0.000000702 5 7 0.000001005 -0.000001173 0.000003116 6 7 0.000000561 0.000000082 -0.000001968 7 7 0.000000123 0.000000638 0.000004480 8 7 -0.000000097 -0.000000349 0.000005947 9 7 -0.000000035 0.000002131 -0.000000689 10 6 -0.000000335 0.000000443 0.000000203 11 6 -0.000000001 -0.000000441 -0.000001838 12 6 0.000000054 -0.000001184 0.000001771 13 6 -0.000000087 0.000000675 -0.000000156 14 6 -0.000000245 0.000001114 -0.000003201 15 6 -0.000000123 -0.000001464 -0.000001297 16 6 -0.000000514 -0.000000981 0.000000437 17 6 -0.000000197 0.000002359 0.000000862 18 6 -0.000000143 -0.000002052 -0.000002281 19 6 0.000000768 -0.000000171 0.000000572 20 6 -0.000000858 0.000002986 0.000000810 21 6 0.000000333 -0.000001758 0.000004063 22 6 0.000000512 -0.000002991 -0.000002028 23 6 -0.000000500 0.000001686 -0.000000293 24 6 0.000000119 -0.000000700 -0.000001516 25 6 -0.000000245 0.000000284 0.000005645 26 6 0.000000390 -0.000001838 -0.000001883 27 6 -0.000000186 0.000000837 -0.000001037 28 6 0.000000291 -0.000001168 -0.000001542 29 6 -0.000000381 0.000001703 -0.000000683 30 6 -0.000000006 0.000000748 -0.000001238 31 6 -0.000000833 0.000001053 -0.000000644 32 1 0.000000263 -0.000001330 -0.000002328 33 1 0.000000269 -0.000001617 0.000001580 34 1 0.000000616 -0.000002623 0.000001130 35 1 -0.000000401 0.000002227 -0.000002807 36 1 -0.000000304 0.000001839 -0.000003023 37 1 -0.000000281 0.000000767 -0.000004438 38 1 -0.000000415 0.000001715 0.000001971 39 1 -0.000000676 0.000003511 0.000000841 40 1 0.000000070 -0.000001209 -0.000000252 41 1 -0.000000759 0.000004354 0.000000955 42 1 0.000000677 -0.000002839 0.000003823 43 1 0.000000662 -0.000004458 -0.000002356 44 1 -0.000000133 0.000001630 0.000006639 45 1 0.000000514 -0.000003071 -0.000002817 46 1 -0.000000262 0.000001640 -0.000000450 47 1 0.000000277 -0.000001863 -0.000002230 48 1 -0.000000544 0.000002924 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006639 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000721 RMS 0.000000136 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= 9.55D-12 DEPred=-5.47D-11 R=-1.75D-01 Trust test=-1.75D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.53082569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31503 0.68497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 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-0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.741902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700314 2.596323 2 9 0 -3.549662 -1.001950 1.765931 3 9 0 -6.991696 -0.957354 -1.399711 4 8 0 -0.814813 0.237161 -1.265052 5 7 0 -2.120089 2.019278 0.700904 6 7 0 1.556017 -1.052324 0.249756 7 7 0 -1.849509 2.725928 -0.421304 8 7 0 -3.659688 3.572216 0.623176 9 7 0 8.633967 0.988823 -1.670941 10 6 0 -1.514322 -0.222086 -0.134168 11 6 0 -0.878585 -1.580397 0.289269 12 6 0 -1.368045 0.817731 1.004600 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819069 -2.561691 -0.885882 15 6 0 0.489746 -1.407756 0.898004 16 6 0 -3.943014 -0.807247 0.486968 17 6 0 -3.470919 -0.246557 -1.766915 18 6 0 2.659367 -0.983871 1.074636 19 6 0 -5.286039 -0.989756 0.207537 20 6 0 -4.810014 -0.418992 -2.100416 21 6 0 -3.204830 2.529836 1.300435 22 6 0 2.418028 -1.299689 2.383130 23 6 0 -5.695237 -0.787694 -1.101130 24 6 0 3.954488 -0.573915 0.498165 25 6 0 -2.799884 3.644696 -0.422071 26 6 0 5.152634 -0.726749 1.207144 27 6 0 3.991134 -0.017055 -0.786128 28 6 0 6.358188 -0.324442 0.655377 29 6 0 5.191264 0.386755 -1.349517 30 6 0 6.380400 0.235398 -0.627541 31 6 0 7.626686 0.651780 -1.204663 32 1 0 -1.529850 -1.997154 1.062301 33 1 0 -0.314019 1.082030 1.108766 34 1 0 -1.736514 0.429525 1.952980 35 1 0 -0.160776 -2.178949 -1.666560 36 1 0 -1.815346 -2.714753 -1.307420 37 1 0 -0.436313 -3.526765 -0.545849 38 1 0 -1.013349 1.183827 -1.365611 39 1 0 -2.758266 0.035160 -2.532156 40 1 0 -5.982873 -1.277125 0.984404 41 1 0 -5.163855 -0.271778 -3.113463 42 1 0 -3.614349 2.120780 2.212611 43 1 0 3.102981 -1.306468 3.217968 44 1 0 -2.867308 4.390605 -1.200773 45 1 0 5.153029 -1.174206 2.194755 46 1 0 3.064949 0.097402 -1.336540 47 1 0 7.281095 -0.447583 1.210397 48 1 0 5.211006 0.819559 -2.343241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447680 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599516 4.266339 6.292764 0.000000 5 N 5.073844 3.507959 6.083212 2.957138 0.000000 6 N 2.560102 5.326281 8.705926 3.094875 4.811655 7 N 5.960390 4.644522 6.400463 2.824264 1.353484 8 N 7.159521 4.716035 5.975898 4.772977 2.188155 9 N 9.347888 12.814682 15.748730 9.487317 11.060615 10 C 3.850957 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106410 6.372673 2.392383 3.829940 12 C 3.663089 2.941142 6.368445 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855125 14 C 3.920804 4.113520 6.398378 2.824423 5.019544 15 C 1.744963 4.151481 7.839281 3.014372 4.312152 16 C 5.234460 1.352176 3.588391 3.734435 3.370174 17 C 6.251621 3.613560 3.610532 2.746042 3.612324 18 C 2.534283 6.247420 9.963238 4.362911 5.657012 19 C 6.542923 2.333184 2.343834 4.864741 4.395558 20 C 7.400459 4.108158 2.353839 4.134005 4.585656 21 C 5.943254 3.578981 5.813057 4.189303 1.340436 22 C 1.715500 6.006905 10.147412 5.111008 5.868555 23 C 7.498077 3.587400 1.341171 4.989563 4.889591 24 C 3.981524 7.622513 11.116110 5.149079 6.608044 25 C 7.097786 5.190456 6.301264 4.032669 2.089301 26 C 4.705410 8.724558 12.423108 6.530796 7.790343 27 C 4.969007 8.021634 11.040072 4.836437 6.610973 28 C 6.079410 9.992889 13.521959 7.446838 8.796379 29 C 6.287236 9.382872 12.256983 6.008533 7.766932 30 C 6.759308 10.289114 13.447373 7.223401 8.786655 31 C 8.190311 11.682037 14.707972 8.451891 10.025011 32 H 2.775148 2.359060 6.080661 3.304545 4.075625 33 H 3.334010 3.904385 7.419091 2.568971 2.075253 34 H 3.346773 2.317674 6.385993 3.352949 2.059646 35 H 4.388145 4.965065 6.944420 2.535066 5.202779 36 H 4.787429 3.922631 5.467318 3.117155 5.151435 37 H 3.827409 4.627305 7.092531 3.850670 5.928582 38 H 5.212763 4.584436 6.350311 0.972474 2.488641 39 H 6.458871 4.491709 4.493266 2.328813 3.846644 40 H 6.949305 2.570413 2.608444 5.836262 5.086034 41 H 8.353299 5.191075 2.597684 4.752874 5.390997 42 H 5.823643 3.155178 5.824968 4.845572 2.127998 43 H 2.452358 6.816069 11.106185 6.150559 6.684060 44 H 8.043696 6.192462 6.756539 4.633353 3.130160 45 H 4.439004 8.714952 12.667342 7.041120 8.082585 46 H 4.898490 7.388300 10.112003 3.882937 5.893166 47 H 6.779919 10.859154 14.518439 8.493553 9.732792 48 H 7.108312 9.846445 12.367441 6.149161 8.028144 6 7 8 9 10 6 N 0.000000 7 N 5.130606 0.000000 8 N 6.980644 2.254748 0.000000 9 N 7.612670 10.699645 12.769920 0.000000 10 C 3.203697 2.980870 4.424127 10.335170 0.000000 11 C 2.491527 4.471247 5.864764 10.046490 1.558355 12 C 3.552046 2.430273 3.603374 10.355097 1.549003 13 C 4.652369 3.361873 4.203456 11.780942 1.536038 14 C 3.034616 5.407084 6.926125 10.128295 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509598 4.206073 4.390732 12.886539 2.574251 17 C 5.475975 3.643530 4.509014 12.168140 2.548476 18 C 1.379310 6.027471 7.803346 6.864806 4.411486 19 C 6.842472 5.100145 4.861004 14.184852 3.864185 20 C 6.815479 4.634062 4.966986 13.524312 3.842718 21 C 6.049913 2.199939 1.323682 12.302882 3.533974 22 C 2.314204 6.502485 7.985708 7.765995 4.791805 23 C 7.380759 5.253316 5.111312 14.450148 4.328392 24 C 2.458302 6.739493 8.670739 5.389313 5.516477 25 C 6.441057 1.321873 1.355381 11.804503 4.085041 26 C 3.736073 7.975138 9.822379 4.831795 6.819245 27 C 2.841590 6.462984 8.567618 4.832244 5.547714 28 C 4.873930 8.822148 10.749085 3.509358 7.912666 29 C 4.224174 7.477017 9.611349 3.509702 6.841976 30 C 5.069768 8.600970 10.653733 2.595168 7.923342 31 C 6.470883 9.732112 11.800516 1.160012 9.244870 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964861 2.720523 4.198848 9.370267 2.164794 34 H 3.992193 3.305066 3.917076 10.999659 2.197761 35 H 2.808724 5.334820 7.110639 9.347850 2.830128 36 H 4.068729 5.512475 6.830431 11.092194 2.771376 37 H 3.274939 6.411615 7.883673 10.194427 3.500356 38 H 3.769804 1.992223 4.082008 9.654116 1.934946 39 H 5.247351 3.538611 4.824878 11.464473 2.713654 40 H 7.577935 5.923271 5.389228 15.027887 4.725702 41 H 7.554943 5.217169 5.567880 13.930178 4.711450 42 H 6.376055 3.227751 2.152911 12.899014 3.925113 43 H 3.356780 7.350624 8.733166 7.730562 5.807942 44 H 7.162075 2.101104 2.150446 12.003021 4.923935 45 H 4.091012 8.431510 10.132244 5.633758 7.126289 46 H 2.472869 5.647894 7.818924 5.649815 4.745260 47 H 5.836528 9.803140 11.670662 3.492224 8.900453 48 H 4.856596 7.561677 9.750178 3.492463 7.155073 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166634 3.088522 1.393913 3.836904 4.492096 17 C 3.567522 3.638144 1.394850 3.628825 4.912947 18 C 3.672840 4.412564 5.890417 4.293328 2.217687 19 C 4.447605 4.387824 2.448954 4.860079 5.831909 20 C 4.745059 4.797683 2.438531 4.689765 6.168925 21 C 4.829895 2.528359 3.456521 6.032867 5.414469 22 C 3.915445 4.551720 6.182258 4.770523 2.436298 23 C 5.075601 5.073074 2.792453 5.193305 6.529551 24 C 4.941178 5.524718 7.021458 5.352914 3.586028 25 C 5.612397 3.475239 4.082857 6.531309 6.171835 26 C 6.160098 6.704154 8.326893 6.588551 4.722484 27 C 5.226344 5.711775 7.009530 5.442717 4.126750 28 C 7.354070 7.818004 9.424766 7.674229 5.972525 29 C 6.587744 6.982273 8.278084 6.710618 5.511433 30 C 7.538602 7.939861 9.404341 7.728053 6.302939 31 C 8.919309 9.263561 10.706108 9.042057 7.720026 32 H 1.093349 2.820122 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184544 2.624785 34 H 2.746592 1.088989 2.863068 4.224716 3.073241 35 H 2.167667 4.191979 3.541145 1.090550 2.755886 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726260 38 H 3.224551 2.424405 2.713396 3.781110 3.754937 39 H 3.755485 3.879920 2.130492 3.635154 4.939392 40 H 5.160324 5.068083 3.424301 5.640297 6.474514 41 H 5.626243 5.705581 3.422498 5.392864 7.024637 42 H 4.988223 2.864108 3.753018 6.272145 5.569772 43 H 4.950271 5.422296 7.181834 5.813747 3.495925 44 H 6.467466 4.458351 4.880817 7.254576 7.021088 45 H 6.338473 6.921610 8.607569 6.861589 4.845856 46 H 4.583637 5.064706 6.148594 4.728580 3.726977 47 H 8.289277 8.743626 10.415966 8.629976 6.865999 48 H 7.055000 7.381867 8.513955 7.065306 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796945 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135828 2.424668 0.000000 21 C 3.513227 4.145817 6.840024 4.232420 4.778911 22 C 6.655884 7.280911 1.367531 8.011362 8.551164 23 C 2.364894 2.384049 8.635500 1.385958 1.384967 24 C 7.900956 7.770098 1.475710 9.254444 9.142927 25 C 4.685392 4.171421 7.312126 5.296746 4.834359 26 C 9.124469 9.134619 2.509989 10.489722 10.501857 27 C 8.074397 7.529731 2.484105 9.380802 8.907811 28 C 10.313886 10.123483 3.780463 11.671813 11.503568 29 C 9.393261 8.695327 3.763726 10.681436 10.061741 30 C 10.435618 9.928693 4.269673 11.760279 11.305881 31 C 11.783393 11.148093 5.704806 13.093029 12.514808 32 H 2.751408 3.851857 4.310040 3.981762 4.822120 33 H 4.138310 4.472215 3.620792 5.461273 5.724150 34 H 2.923601 4.159672 4.700314 4.202387 5.157170 35 H 4.563396 3.834222 4.110423 5.585225 4.990099 36 H 3.374223 3.007332 5.356604 4.161300 3.855826 37 H 4.556253 4.632450 4.321518 5.524839 5.586071 38 H 3.997420 2.871706 4.913509 5.045308 4.186123 39 H 3.350879 1.082974 6.587726 3.866006 2.145302 40 H 2.151569 3.865455 8.647685 1.082442 3.410000 41 H 3.839308 2.163298 8.902250 3.399921 1.083116 42 H 3.414559 4.632655 7.091782 4.060825 5.146091 43 H 7.573218 8.317971 2.212404 8.918445 9.575401 44 H 5.569855 4.710429 8.037825 6.064806 5.264569 45 H 9.262246 9.535609 2.740300 10.628133 10.875710 46 H 7.297611 6.559047 2.673466 8.561839 7.928758 47 H 11.253148 11.158432 4.654718 12.618737 12.536236 48 H 9.718677 8.766104 4.630886 10.952992 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793292 8.844619 0.000000 24 C 7.844281 2.537824 9.783693 0.000000 25 C 2.091393 7.716392 5.337628 8.016549 0.000000 26 C 8.970019 3.031381 11.090903 1.400558 9.219892 27 C 7.913425 3.763510 9.722082 1.400302 7.723916 28 C 10.000716 4.411473 12.189544 2.421720 10.039185 29 C 9.061425 4.946472 10.952485 2.422072 8.679446 30 C 10.042817 5.207785 12.128150 2.794146 9.795057 31 C 11.274943 6.618958 13.399867 4.229301 10.875815 32 H 4.832794 4.220994 4.847027 5.694017 5.970496 33 H 3.238775 3.841962 6.110403 4.618998 3.884617 34 H 2.644442 4.520556 5.145940 5.959101 4.136297 35 H 6.343657 4.880914 5.734593 4.919102 6.513715 36 H 6.019741 5.791720 4.337011 6.413603 6.495826 37 H 6.910562 4.656828 5.955428 5.393369 7.551930 38 H 3.704339 5.656436 5.086936 5.589519 3.183999 39 H 4.594734 7.261948 3.369083 7.390189 4.181261 40 H 4.723383 8.516577 2.161418 9.974070 6.027762 41 H 5.582949 9.420939 2.144300 9.812203 5.307610 42 H 1.080323 6.936733 4.875469 8.215109 3.150750 43 H 7.627754 1.079889 9.814906 2.942622 8.521017 44 H 3.135670 8.553279 5.901007 8.606379 1.080418 45 H 9.185507 2.744351 11.344476 2.162237 9.660147 46 H 7.223607 4.025707 8.807932 2.146646 6.914898 47 H 10.900814 5.074525 13.184992 3.404342 11.001720 48 H 9.328865 5.884771 11.093793 3.405026 8.708998 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758962 4.830419 6.833891 6.069160 6.967553 34 H 7.025211 6.364597 8.232645 7.674791 8.519452 35 H 6.212840 4.763118 7.164320 5.943709 7.049512 36 H 7.669937 6.423747 8.739154 7.662486 8.737040 37 H 6.492257 5.654917 7.606778 6.901532 7.786406 38 H 6.949008 5.179070 7.790946 6.255622 7.490780 39 H 8.783235 6.971782 9.664338 8.044705 9.337177 40 H 11.151324 10.208005 12.382150 11.535901 12.559323 41 H 11.193953 9.449613 12.122888 10.524906 11.819766 42 H 9.272507 8.450216 10.385355 9.655798 10.560121 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813503 8.163187 10.525528 8.999640 10.154528 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282020 3.310859 0.000000 34 H 9.883806 2.593220 1.778188 0.000000 35 H 8.298852 3.058448 4.284846 4.731613 0.000000 36 H 10.024773 2.492395 4.744207 4.530222 1.775857 37 H 9.105286 2.474203 4.898337 4.856634 1.774408 38 H 8.657897 4.034870 2.573319 3.479222 3.482200 39 H 10.487597 4.308066 4.508503 4.616920 3.521149 40 H 13.918792 4.511532 6.141416 4.677858 6.460473 41 H 12.965123 5.798269 6.571220 6.156894 5.546317 42 H 11.840464 4.756651 3.631757 2.540476 6.742612 43 H 6.622560 5.156266 4.672210 5.294769 5.939019 44 H 11.140141 6.907515 4.774927 5.187968 7.120486 45 H 4.583585 6.827926 6.013201 7.077868 6.644982 46 H 4.597191 5.590509 4.285608 5.829691 3.961817 47 H 2.675919 8.947394 7.748277 9.090546 8.164310 48 H 2.675821 8.060443 6.520057 8.177877 6.189102 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154537 4.692994 2.392697 0.000000 40 H 4.968653 6.177935 6.022875 4.948371 0.000000 41 H 4.521331 6.287864 4.732914 2.493789 4.298143 42 H 6.245752 7.042995 4.521809 5.253143 4.320203 43 H 6.830252 5.623401 6.644919 8.319743 9.356410 44 H 7.183600 8.308033 3.707797 4.555697 6.826778 45 H 7.949639 6.654787 7.500717 9.294883 11.201958 46 H 5.632614 5.100845 4.220626 5.945016 9.441355 47 H 9.706940 8.492594 8.837144 10.725135 13.291804 48 H 7.933089 7.349379 6.311184 8.010011 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464138 7.607845 0.000000 44 H 5.538080 4.166698 9.360890 0.000000 45 H 11.637425 9.366119 2.295028 10.335500 0.000000 46 H 8.426563 7.829659 4.766114 7.324049 4.295010 47 H 13.175866 11.238845 4.714304 11.498343 2.454711 48 H 10.460497 10.016779 6.315917 8.905996 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558728432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137583532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000569 -0.000003540 -0.000002360 2 9 0.000000399 -0.000002344 -0.000000417 3 9 -0.000000312 0.000002059 0.000000524 4 8 -0.000000271 0.000001649 0.000000629 5 7 0.000000348 -0.000000862 0.000003285 6 7 0.000000124 -0.000000376 -0.000001684 7 7 -0.000000075 0.000000573 0.000004272 8 7 0.000000185 -0.000000699 0.000005774 9 7 -0.000000310 0.000001979 -0.000000626 10 6 -0.000000023 0.000000193 0.000000172 11 6 0.000000008 -0.000000387 -0.000001787 12 6 0.000000253 -0.000001302 0.000001590 13 6 -0.000000081 0.000000666 0.000000194 14 6 -0.000000271 0.000001162 -0.000003151 15 6 0.000000107 -0.000001298 -0.000001828 16 6 0.000000019 -0.000000576 0.000000026 17 6 -0.000000404 0.000002436 0.000000656 18 6 0.000000195 -0.000001574 -0.000001862 19 6 0.000000120 -0.000000181 0.000000098 20 6 -0.000000543 0.000002961 0.000000713 21 6 0.000000427 -0.000001723 0.000004296 22 6 0.000000567 -0.000003292 -0.000002223 23 6 -0.000000332 0.000001633 0.000000348 24 6 0.000000101 -0.000000807 -0.000001579 25 6 0.000000033 0.000000570 0.000005677 26 6 0.000000273 -0.000001806 -0.000002079 27 6 -0.000000166 0.000000903 -0.000000876 28 6 0.000000190 -0.000001097 -0.000001815 29 6 -0.000000322 0.000001628 -0.000000601 30 6 -0.000000111 0.000000630 -0.000001096 31 6 -0.000000356 0.000001317 -0.000000773 32 1 0.000000218 -0.000001395 -0.000002219 33 1 0.000000299 -0.000001532 0.000001653 34 1 0.000000500 -0.000002601 0.000001108 35 1 -0.000000441 0.000002215 -0.000002780 36 1 -0.000000378 0.000001784 -0.000003092 37 1 -0.000000233 0.000000712 -0.000004507 38 1 -0.000000307 0.000001814 0.000001959 39 1 -0.000000579 0.000003462 0.000000811 40 1 0.000000187 -0.000001191 -0.000000185 41 1 -0.000000742 0.000004316 0.000000980 42 1 0.000000600 -0.000002898 0.000003851 43 1 0.000000732 -0.000004456 -0.000002370 44 1 -0.000000148 0.000001656 0.000006703 45 1 0.000000500 -0.000003148 -0.000002695 46 1 -0.000000298 0.000001683 -0.000000468 47 1 0.000000279 -0.000001891 -0.000002228 48 1 -0.000000529 0.000002976 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006703 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000025 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= -2.18D-11 DEPred=-6.74D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.68003517D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75781 0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03750 -0.00000 0.00000 -0.00000 -0.00000 3.03750 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.053948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700313 2.596323 2 9 0 -3.549659 -1.001957 1.765930 3 9 0 -6.991697 -0.957350 -1.399707 4 8 0 -0.814813 0.237160 -1.265053 5 7 0 -2.120090 2.019278 0.700903 6 7 0 1.556017 -1.052323 0.249756 7 7 0 -1.849511 2.725927 -0.421306 8 7 0 -3.659691 3.572213 0.623174 9 7 0 8.633969 0.988820 -1.670940 10 6 0 -1.514322 -0.222086 -0.134169 11 6 0 -0.878584 -1.580397 0.289268 12 6 0 -1.368044 0.817731 1.004600 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819067 -2.561691 -0.885883 15 6 0 0.489747 -1.407756 0.898004 16 6 0 -3.943013 -0.807250 0.486969 17 6 0 -3.470920 -0.246553 -1.766914 18 6 0 2.659368 -0.983870 1.074637 19 6 0 -5.286038 -0.989757 0.207538 20 6 0 -4.810016 -0.418986 -2.100413 21 6 0 -3.204831 2.529834 1.300434 22 6 0 2.418028 -1.299688 2.383130 23 6 0 -5.695238 -0.787691 -1.101127 24 6 0 3.954489 -0.573915 0.498166 25 6 0 -2.799887 3.644694 -0.422074 26 6 0 5.152634 -0.726748 1.207145 27 6 0 3.991135 -0.017056 -0.786128 28 6 0 6.358189 -0.324442 0.655379 29 6 0 5.191265 0.386754 -1.349517 30 6 0 6.380401 0.235397 -0.627540 31 6 0 7.626687 0.651779 -1.204662 32 1 0 -1.529850 -1.997155 1.062301 33 1 0 -0.314018 1.082031 1.108765 34 1 0 -1.736514 0.429525 1.952979 35 1 0 -0.160774 -2.178949 -1.666561 36 1 0 -1.815344 -2.714752 -1.307422 37 1 0 -0.436313 -3.526765 -0.545849 38 1 0 -1.013350 1.183827 -1.365612 39 1 0 -2.758269 0.035166 -2.532155 40 1 0 -5.982871 -1.277129 0.984405 41 1 0 -5.163858 -0.271768 -3.113460 42 1 0 -3.614350 2.120779 2.212610 43 1 0 3.102981 -1.306466 3.217968 44 1 0 -2.867313 4.390602 -1.200777 45 1 0 5.153029 -1.174205 2.194757 46 1 0 3.064951 0.097402 -1.336540 47 1 0 7.281095 -0.447583 1.210398 48 1 0 5.211008 0.819557 -2.343241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599516 4.266339 6.292764 0.000000 5 N 5.073843 3.507964 6.083209 2.957139 0.000000 6 N 2.560102 5.326279 8.705927 3.094875 4.811655 7 N 5.960390 4.644526 6.400459 2.824264 1.353484 8 N 7.159521 4.716040 5.975889 4.772977 2.188155 9 N 9.347887 12.814681 15.748732 9.487319 11.060617 10 C 3.850956 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106407 6.372674 2.392383 3.829940 12 C 3.663089 2.941144 6.368443 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419649 2.855124 14 C 3.920804 4.113516 6.398381 2.824422 5.019544 15 C 1.744963 4.151477 7.839282 3.014373 4.312152 16 C 5.234458 1.352176 3.588391 3.734435 3.370175 17 C 6.251622 3.613560 3.610532 2.746042 3.612320 18 C 2.534283 6.247417 9.963239 4.362912 5.657012 19 C 6.542921 2.333184 2.343834 4.864741 4.395558 20 C 7.400459 4.108158 2.353839 4.134005 4.585652 21 C 5.943253 3.578986 5.813051 4.189303 1.340436 22 C 1.715501 6.006902 10.147412 5.111009 5.868555 23 C 7.498077 3.587400 1.341171 4.989562 4.889588 24 C 3.981524 7.622511 11.116111 5.149080 6.608044 25 C 7.097786 5.190461 6.301257 4.032668 2.089301 26 C 4.705410 8.724556 12.423108 6.530797 7.790343 27 C 4.969007 8.021633 11.040074 4.836438 6.610974 28 C 6.079410 9.992887 13.521960 7.446839 8.796380 29 C 6.287236 9.382871 12.256986 6.008535 7.766934 30 C 6.759308 10.289112 13.447375 7.223402 8.786657 31 C 8.190311 11.682036 14.707974 8.451893 10.025013 32 H 2.775148 2.359055 6.080662 3.304545 4.075625 33 H 3.334009 3.904387 7.419090 2.568971 2.075253 34 H 3.346772 2.317677 6.385991 3.352949 2.059645 35 H 4.388145 4.965062 6.944424 2.535066 5.202779 36 H 4.787430 3.922627 5.467322 3.117153 5.151434 37 H 3.827410 4.627300 7.092533 3.850669 5.928582 38 H 5.212763 4.584438 6.350309 0.972474 2.488641 39 H 6.458872 4.491709 4.493266 2.328812 3.846639 40 H 6.949303 2.570413 2.608444 5.836262 5.086035 41 H 8.353300 5.191075 2.597685 4.752873 5.390991 42 H 5.823642 3.155185 5.824962 4.845572 2.127998 43 H 2.452358 6.816066 11.106184 6.150559 6.684060 44 H 8.043696 6.192466 6.756530 4.633353 3.130160 45 H 4.439004 8.714949 12.667342 7.041121 8.082585 46 H 4.898490 7.388299 10.112005 3.882939 5.893167 47 H 6.779919 10.859152 14.518440 8.493555 9.732793 48 H 7.108312 9.846445 12.367444 6.149163 8.028146 6 7 8 9 10 6 N 0.000000 7 N 5.130606 0.000000 8 N 6.980644 2.254748 0.000000 9 N 7.612670 10.699648 12.769924 0.000000 10 C 3.203697 2.980869 4.424126 10.335171 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552046 2.430273 3.603374 10.355098 1.549003 13 C 4.652370 3.361872 4.203453 11.780943 1.536038 14 C 3.034616 5.407084 6.926123 10.128294 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509598 4.206074 4.390732 12.886540 2.574251 17 C 5.475977 3.643524 4.509006 12.168143 2.548476 18 C 1.379310 6.027472 7.803347 6.864806 4.411486 19 C 6.842472 5.100144 4.861001 14.184852 3.864185 20 C 6.815482 4.634055 4.966975 13.524315 3.842718 21 C 6.049914 2.199939 1.323682 12.302885 3.533974 22 C 2.314203 6.502486 7.985709 7.765995 4.791805 23 C 7.380760 5.253311 5.111304 14.450150 4.328392 24 C 2.458302 6.739495 8.670740 5.389313 5.516477 25 C 6.441058 1.321873 1.355381 11.804507 4.085040 26 C 3.736073 7.975139 9.822381 4.831795 6.819245 27 C 2.841590 6.462986 8.567621 4.832244 5.547715 28 C 4.873930 8.822150 10.749087 3.509357 7.912666 29 C 4.224174 7.477020 9.611352 3.509702 6.841977 30 C 5.069768 8.600972 10.653736 2.595168 7.923343 31 C 6.470883 9.732115 11.800519 1.160012 9.244871 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964861 2.720524 4.198849 9.370268 2.164794 34 H 3.992193 3.305066 3.917076 10.999659 2.197761 35 H 2.808723 5.334820 7.110638 9.347849 2.830129 36 H 4.068728 5.512473 6.830428 11.092193 2.771375 37 H 3.274940 6.411614 7.883672 10.194427 3.500355 38 H 3.769805 1.992223 4.082007 9.654119 1.934946 39 H 5.247354 3.538604 4.824869 11.464476 2.713654 40 H 7.577934 5.923272 5.389228 15.027887 4.725702 41 H 7.554946 5.217161 5.567867 13.930182 4.711450 42 H 6.376055 3.227751 2.152911 12.899016 3.925113 43 H 3.356780 7.350625 8.733167 7.730562 5.807942 44 H 7.162075 2.101104 2.150446 12.003026 4.923934 45 H 4.091012 8.431511 10.132246 5.633758 7.126289 46 H 2.472869 5.647896 7.818926 5.649815 4.745261 47 H 5.836528 9.803142 11.670664 3.492224 8.900454 48 H 4.856597 7.561680 9.750181 3.492463 7.155074 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166633 3.088523 1.393913 3.836903 4.492095 17 C 3.567524 3.638142 1.394850 3.628829 4.912948 18 C 3.672840 4.412564 5.890417 4.293328 2.217687 19 C 4.447604 4.387824 2.448954 4.860080 5.831908 20 C 4.745061 4.797681 2.438531 4.689769 6.168926 21 C 4.829895 2.528359 3.456519 6.032867 5.414469 22 C 3.915445 4.551720 6.182258 4.770523 2.436298 23 C 5.075602 5.073073 2.792453 5.193308 6.529551 24 C 4.941178 5.524718 7.021459 5.352914 3.586028 25 C 5.612396 3.475239 4.082854 6.531308 6.171835 26 C 6.160098 6.704154 8.326894 6.588551 4.722484 27 C 5.226345 5.711775 7.009531 5.442717 4.126750 28 C 7.354070 7.818004 9.424767 7.674228 5.972525 29 C 6.587744 6.982274 8.278086 6.710617 5.511433 30 C 7.538602 7.939862 9.404342 7.728052 6.302940 31 C 8.919309 9.263562 10.706109 9.042056 7.720026 32 H 1.093349 2.820123 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863068 4.224716 3.073241 35 H 2.167667 4.191980 3.541146 1.090550 2.755886 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726261 38 H 3.224551 2.424405 2.713395 3.781110 3.754938 39 H 3.755488 3.879918 2.130492 3.635159 4.939394 40 H 5.160323 5.068084 3.424301 5.640297 6.474512 41 H 5.626246 5.705578 3.422498 5.392870 7.024639 42 H 4.988223 2.864108 3.753017 6.272144 5.569772 43 H 4.950271 5.422295 7.181834 5.813747 3.495925 44 H 6.467465 4.458351 4.880815 7.254574 7.021088 45 H 6.338473 6.921610 8.607569 6.861589 4.845856 46 H 4.583637 5.064707 6.148595 4.728580 3.726978 47 H 8.289277 8.743626 10.415967 8.629976 6.865999 48 H 7.055000 7.381868 8.513957 7.065306 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796946 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513228 4.145811 6.840024 4.232418 4.778903 22 C 6.655882 7.280911 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900956 7.770100 1.475710 9.254444 9.142929 25 C 4.685392 4.171413 7.312128 5.296744 4.834349 26 C 9.124469 9.134621 2.509989 10.489722 10.501859 27 C 8.074397 7.529733 2.484105 9.380803 8.907814 28 C 10.313885 10.123485 3.780463 11.671813 11.503570 29 C 9.393262 8.695329 3.763726 10.681436 10.061743 30 C 10.435618 9.928695 4.269673 11.760279 11.305884 31 C 11.783393 11.148095 5.704806 13.093030 12.514811 32 H 2.751406 3.851858 4.310040 3.981761 4.822122 33 H 4.138311 4.472214 3.620792 5.461272 5.724148 34 H 2.923601 4.159670 4.700313 4.202387 5.157168 35 H 4.563396 3.834227 4.110422 5.585227 4.990105 36 H 3.374222 3.007336 5.356604 4.161301 3.855831 37 H 4.556251 4.632454 4.321519 5.524838 5.586075 38 H 3.997420 2.871704 4.913510 5.045308 4.186121 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902253 3.399921 1.083116 42 H 3.414559 4.632650 7.091782 4.060824 5.146085 43 H 7.573217 8.317971 2.212404 8.918444 9.575402 44 H 5.569855 4.710420 8.037826 6.064804 5.264558 45 H 9.262245 9.535611 2.740300 10.628132 10.875712 46 H 7.297612 6.559050 2.673466 8.561840 7.928761 47 H 11.253147 11.158434 4.654718 12.618737 12.536238 48 H 9.718678 8.766107 4.630886 10.952994 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793286 8.844619 0.000000 24 C 7.844281 2.537824 9.783694 0.000000 25 C 2.091393 7.716393 5.337621 8.016551 0.000000 26 C 8.970020 3.031381 11.090904 1.400558 9.219894 27 C 7.913426 3.763510 9.722084 1.400302 7.723919 28 C 10.000717 4.411473 12.189545 2.421720 10.039188 29 C 9.061427 4.946472 10.952487 2.422072 8.679449 30 C 10.042819 5.207785 12.128151 2.794146 9.795061 31 C 11.274945 6.618958 13.399869 4.229301 10.875819 32 H 4.832794 4.220994 4.847028 5.694017 5.970495 33 H 3.238776 3.841962 6.110401 4.618998 3.884617 34 H 2.644441 4.520556 5.145938 5.959101 4.136297 35 H 6.343657 4.880913 5.734597 4.919102 6.513715 36 H 6.019740 5.791720 4.337015 6.413603 6.495823 37 H 6.910561 4.656829 5.955431 5.393369 7.551929 38 H 3.704339 5.656436 5.086935 5.589521 3.183999 39 H 4.594727 7.261950 3.369083 7.390192 4.181251 40 H 4.723383 8.516575 2.161418 9.974069 6.027761 41 H 5.582940 9.420941 2.144300 9.812206 5.307597 42 H 1.080323 6.936733 4.875464 8.215109 3.150750 43 H 7.627754 1.079889 9.814906 2.942622 8.521018 44 H 3.135670 8.553281 5.901000 8.606381 1.080418 45 H 9.185508 2.744351 11.344476 2.162237 9.660148 46 H 7.223609 4.025707 8.807934 2.146646 6.914901 47 H 10.900815 5.074525 13.184993 3.404342 11.001723 48 H 9.328867 5.884771 11.093795 3.405026 8.709002 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758962 4.830420 6.833892 6.069161 6.967553 34 H 7.025211 6.364598 8.232645 7.674792 8.519453 35 H 6.212839 4.763117 7.164319 5.943708 7.049511 36 H 7.669936 6.423746 8.739154 7.662486 8.737040 37 H 6.492258 5.654917 7.606778 6.901532 7.786407 38 H 6.949010 5.179072 7.790947 6.255624 7.490783 39 H 8.783237 6.971785 9.664341 8.044708 9.337180 40 H 11.151323 10.208005 12.382150 11.535901 12.559323 41 H 11.193956 9.449616 12.122891 10.524909 11.819769 42 H 9.272507 8.450217 10.385355 9.655799 10.560122 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813506 8.163191 10.525532 8.999644 10.154533 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282021 3.310859 0.000000 34 H 9.883806 2.593221 1.778188 0.000000 35 H 8.298850 3.058448 4.284846 4.731613 0.000000 36 H 10.024772 2.492396 4.744207 4.530222 1.775857 37 H 9.105286 2.474202 4.898337 4.856635 1.774408 38 H 8.657899 4.034870 2.573319 3.479222 3.482200 39 H 10.487600 4.308068 4.508501 4.616918 3.521156 40 H 13.918792 4.511530 6.141416 4.677858 6.460474 41 H 12.965126 5.798271 6.571218 6.156891 5.546324 42 H 11.840466 4.756651 3.631757 2.540476 6.742612 43 H 6.622560 5.156266 4.672210 5.294768 5.939019 44 H 11.140146 6.907514 4.774928 5.187968 7.120485 45 H 4.583585 6.827926 6.013201 7.077867 6.644982 46 H 4.597191 5.590509 4.285609 5.829692 3.961816 47 H 2.675919 8.947394 7.748277 9.090545 8.164309 48 H 2.675821 8.060443 6.520058 8.177878 6.189101 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154541 4.693000 2.392694 0.000000 40 H 4.968653 6.177933 6.022875 4.948371 0.000000 41 H 4.521337 6.287870 4.732911 2.493789 4.298143 42 H 6.245751 7.042995 4.521809 5.253137 4.320203 43 H 6.830253 5.623402 6.644919 8.319744 9.356408 44 H 7.183597 8.308032 3.707796 4.555686 6.826778 45 H 7.949639 6.654788 7.500718 9.294886 11.201956 46 H 5.632614 5.100845 4.220628 5.945019 9.441356 47 H 9.706940 8.492594 8.837146 10.725138 13.291803 48 H 7.933088 7.349379 6.311187 8.010014 11.864748 41 42 43 44 45 41 H 0.000000 42 H 6.040884 0.000000 43 H 10.464139 7.607844 0.000000 44 H 5.538066 4.166697 9.360892 0.000000 45 H 11.637427 9.366119 2.295028 10.335502 0.000000 46 H 8.426566 7.829660 4.766114 7.324052 4.295010 47 H 13.175869 11.238845 4.714303 11.498347 2.454711 48 H 10.460501 10.016781 6.315917 8.906001 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559747065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138602097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000584 -0.000003575 -0.000002333 2 9 0.000000397 -0.000002267 -0.000000384 3 9 -0.000000321 0.000002051 0.000000505 4 8 -0.000000268 0.000001704 0.000000662 5 7 0.000000276 -0.000000935 0.000003236 6 7 0.000000067 -0.000000384 -0.000001690 7 7 -0.000000020 0.000000587 0.000004292 8 7 0.000000227 -0.000000700 0.000005832 9 7 -0.000000295 0.000001994 -0.000000639 10 6 -0.000000031 0.000000199 0.000000140 11 6 0.000000044 -0.000000404 -0.000001779 12 6 0.000000234 -0.000001317 0.000001570 13 6 -0.000000114 0.000000692 0.000000249 14 6 -0.000000273 0.000001177 -0.000003132 15 6 0.000000153 -0.000001252 -0.000001875 16 6 0.000000046 -0.000000604 -0.000000029 17 6 -0.000000411 0.000002443 0.000000625 18 6 0.000000238 -0.000001588 -0.000001856 19 6 0.000000086 -0.000000138 0.000000096 20 6 -0.000000520 0.000002902 0.000000704 21 6 0.000000400 -0.000001709 0.000004307 22 6 0.000000528 -0.000003292 -0.000002207 23 6 -0.000000319 0.000001608 0.000000367 24 6 0.000000081 -0.000000817 -0.000001587 25 6 0.000000053 0.000000565 0.000005645 26 6 0.000000289 -0.000001841 -0.000002067 27 6 -0.000000172 0.000000923 -0.000000866 28 6 0.000000189 -0.000001093 -0.000001861 29 6 -0.000000275 0.000001643 -0.000000584 30 6 -0.000000079 0.000000650 -0.000001122 31 6 -0.000000426 0.000001290 -0.000000733 32 1 0.000000201 -0.000001407 -0.000002205 33 1 0.000000301 -0.000001518 0.000001650 34 1 0.000000495 -0.000002622 0.000001108 35 1 -0.000000452 0.000002211 -0.000002775 36 1 -0.000000379 0.000001780 -0.000003092 37 1 -0.000000229 0.000000715 -0.000004511 38 1 -0.000000281 0.000001828 0.000001950 39 1 -0.000000600 0.000003442 0.000000822 40 1 0.000000195 -0.000001177 -0.000000176 41 1 -0.000000739 0.000004298 0.000000979 42 1 0.000000605 -0.000002898 0.000003832 43 1 0.000000733 -0.000004452 -0.000002370 44 1 -0.000000151 0.000001669 0.000006704 45 1 0.000000499 -0.000003130 -0.000002695 46 1 -0.000000305 0.000001667 -0.000000481 47 1 0.000000273 -0.000001874 -0.000002211 48 1 -0.000000533 0.000002955 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000020 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -9.09D-12 DEPred=-1.05D-12 R= 8.63D+00 Trust test= 8.63D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.04759251D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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 0.000012 0.000004 NO Predicted change in Energy=-2.418905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700317 2.596323 2 9 0 -3.549663 -1.001941 1.765933 3 9 0 -6.991696 -0.957361 -1.399709 4 8 0 -0.814815 0.237156 -1.265055 5 7 0 -2.120086 2.019279 0.700898 6 7 0 1.556015 -1.052324 0.249757 7 7 0 -1.849505 2.725927 -0.421310 8 7 0 -3.659676 3.572226 0.623174 9 7 0 8.633963 0.988833 -1.670937 10 6 0 -1.514323 -0.222088 -0.134170 11 6 0 -0.878586 -1.580399 0.289270 12 6 0 -1.368043 0.817732 1.004597 13 6 0 -2.998793 -0.433058 -0.467715 14 6 0 -0.819071 -2.561695 -0.885879 15 6 0 0.489745 -1.407758 0.898005 16 6 0 -3.943015 -0.807244 0.486970 17 6 0 -3.470919 -0.246565 -1.766916 18 6 0 2.659366 -0.983872 1.074637 19 6 0 -5.286040 -0.989754 0.207539 20 6 0 -4.810014 -0.419002 -2.100416 21 6 0 -3.204822 2.529843 1.300433 22 6 0 2.418028 -1.299693 2.383130 23 6 0 -5.695238 -0.787699 -1.101129 24 6 0 3.954486 -0.573915 0.498166 25 6 0 -2.799875 3.644700 -0.422076 26 6 0 5.152634 -0.726764 1.207138 27 6 0 3.991129 -0.017038 -0.786120 28 6 0 6.358188 -0.324454 0.655372 29 6 0 5.191259 0.386775 -1.349509 30 6 0 6.380397 0.235403 -0.627538 31 6 0 7.626683 0.651788 -1.204659 32 1 0 -1.529852 -1.997153 1.062304 33 1 0 -0.314017 1.082030 1.108762 34 1 0 -1.736513 0.429528 1.952977 35 1 0 -0.160779 -2.178954 -1.666559 36 1 0 -1.815349 -2.714758 -1.307416 37 1 0 -0.436315 -3.526768 -0.545844 38 1 0 -1.013349 1.183823 -1.365616 39 1 0 -2.758267 0.035148 -2.532158 40 1 0 -5.982873 -1.277119 0.984408 41 1 0 -5.163855 -0.271793 -3.113464 42 1 0 -3.614341 2.120790 2.212610 43 1 0 3.102982 -1.306471 3.217967 44 1 0 -2.867297 4.390609 -1.200778 45 1 0 5.153031 -1.174235 2.194743 46 1 0 3.064943 0.097431 -1.336527 47 1 0 7.281096 -0.447607 1.210386 48 1 0 5.210999 0.819593 -2.343226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447682 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599519 4.266339 6.292763 0.000000 5 N 5.073847 3.507957 6.083217 2.957139 0.000000 6 N 2.560102 5.326282 8.705924 3.094875 4.811652 7 N 5.960393 4.644521 6.400469 2.824264 1.353484 8 N 7.159523 4.716037 5.975916 4.772980 2.188155 9 N 9.347887 12.814679 15.748729 9.487316 11.060605 10 C 3.850958 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106412 6.372671 2.392384 3.829940 12 C 3.663092 2.941140 6.368447 2.407166 1.449661 13 C 5.014997 2.369867 4.133616 2.419649 2.855126 14 C 3.920802 4.113523 6.398375 2.824423 5.019545 15 C 1.744963 4.151482 7.839280 3.014373 4.312151 16 C 5.234460 1.352176 3.588391 3.734435 3.370174 17 C 6.251621 3.613561 3.610532 2.746041 3.612328 18 C 2.534283 6.247420 9.963237 4.362912 5.657010 19 C 6.542923 2.333184 2.343834 4.864740 4.395560 20 C 7.400458 4.108158 2.353839 4.134004 4.585661 21 C 5.943256 3.578981 5.813070 4.189305 1.340436 22 C 1.715501 6.006906 10.147411 5.111011 5.868556 23 C 7.498077 3.587400 1.341171 4.989562 4.889595 24 C 3.981524 7.622512 11.116108 5.149079 6.608039 25 C 7.097788 5.190457 6.301278 4.032671 2.089301 26 C 4.705410 8.724559 12.423106 6.530798 7.790345 27 C 4.969007 8.021630 11.040070 4.836434 6.610958 28 C 6.079411 9.992889 13.521957 7.446839 8.796379 29 C 6.287236 9.382868 12.256982 6.008530 7.766917 30 C 6.759307 10.289112 13.447372 7.223400 8.786647 31 C 8.190311 11.682035 14.707971 8.451890 10.025002 32 H 2.775148 2.359063 6.080659 3.304545 4.075625 33 H 3.334013 3.904384 7.419093 2.568972 2.075253 34 H 3.346776 2.317671 6.385993 3.352949 2.059645 35 H 4.388145 4.965067 6.944416 2.535065 5.202778 36 H 4.787428 3.922634 5.467315 3.117156 5.151436 37 H 3.827406 4.627310 7.092528 3.850669 5.928583 38 H 5.212765 4.584436 6.350312 0.972474 2.488641 39 H 6.458870 4.491709 4.493266 2.328811 3.846648 40 H 6.949305 2.570412 2.608444 5.836262 5.086035 41 H 8.353298 5.191075 2.597684 4.752873 5.391003 42 H 5.823645 3.155179 5.824980 4.845574 2.127998 43 H 2.452359 6.816070 11.106184 6.150561 6.684062 44 H 8.043698 6.192463 6.756554 4.633356 3.130160 45 H 4.439005 8.714955 12.667340 7.041123 8.082594 46 H 4.898489 7.388294 10.112001 3.882931 5.893142 47 H 6.779920 10.859155 14.518438 8.493555 9.732796 48 H 7.108311 9.846440 12.367440 6.149156 8.028123 6 7 8 9 10 6 N 0.000000 7 N 5.130603 0.000000 8 N 6.980641 2.254748 0.000000 9 N 7.612669 10.699634 12.769904 0.000000 10 C 3.203696 2.980870 4.424130 10.335167 0.000000 11 C 2.491527 4.471247 5.864767 10.046490 1.558355 12 C 3.552043 2.430273 3.603374 10.355090 1.549003 13 C 4.652369 3.361875 4.203464 11.780940 1.536038 14 C 3.034618 5.407085 6.926129 10.128298 2.553861 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509598 4.206074 4.390739 12.886537 2.574251 17 C 5.475974 3.643535 4.509027 12.168139 2.548476 18 C 1.379310 6.027469 7.803342 6.864805 4.411486 19 C 6.842471 5.100148 4.861015 14.184850 3.864185 20 C 6.815478 4.634068 4.967003 13.524311 3.842718 21 C 6.049910 2.199939 1.323682 12.302869 3.533977 22 C 2.314204 6.502487 7.985707 7.765994 4.791806 23 C 7.380758 5.253321 5.111328 14.450147 4.328392 24 C 2.458302 6.739489 8.670731 5.389313 5.516475 25 C 6.441054 1.321873 1.355381 11.804488 4.085044 26 C 3.736072 7.975140 9.822379 4.831795 6.819246 27 C 2.841591 6.462968 8.567599 4.832244 5.547710 28 C 4.873929 8.822148 10.749081 3.509358 7.912666 29 C 4.224175 7.477001 9.611328 3.509701 6.841972 30 C 5.069769 8.600961 10.653720 2.595168 7.923340 31 C 6.470883 9.732102 11.800501 1.160012 9.244868 32 H 3.327989 4.960925 5.978877 10.940286 2.140712 33 H 2.964857 2.720523 4.198846 9.370259 2.164794 34 H 3.992191 3.305066 3.917076 10.999652 2.197761 35 H 2.808726 5.334819 7.110642 9.347855 2.830128 36 H 4.068730 5.512477 6.830438 11.092198 2.771377 37 H 3.274940 6.411615 7.883678 10.194432 3.500356 38 H 3.769803 1.992224 4.082010 9.654112 1.934946 39 H 5.247349 3.538618 4.824891 11.464472 2.713653 40 H 7.577934 5.923273 5.389238 15.027884 4.725702 41 H 7.554942 5.217177 5.567899 13.930178 4.711449 42 H 6.376052 3.227751 2.152911 12.899001 3.925116 43 H 3.356780 7.350626 8.733165 7.730560 5.807944 44 H 7.162072 2.101104 2.150446 12.003005 4.923938 45 H 4.091009 8.431519 10.132252 5.633759 7.126291 46 H 2.472872 5.647868 7.818896 5.649815 4.745253 47 H 5.836527 9.803144 11.670663 3.492225 8.900454 48 H 4.856598 7.561653 9.750149 3.492463 7.155067 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532143 3.910984 3.075247 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166635 3.088521 1.393913 3.836905 4.492096 17 C 3.567521 3.638145 1.394850 3.628822 4.912946 18 C 3.672840 4.412563 5.890417 4.293329 2.217687 19 C 4.447605 4.387824 2.448954 4.860079 5.831909 20 C 4.745057 4.797685 2.438531 4.689761 6.168923 21 C 4.829897 2.528359 3.456527 6.032871 5.414469 22 C 3.915445 4.551722 6.182258 4.770522 2.436298 23 C 5.075599 5.073076 2.792453 5.193303 6.529549 24 C 4.941178 5.524715 7.021457 5.352916 3.586028 25 C 5.612399 3.475239 4.082863 6.531313 6.171835 26 C 6.160097 6.704157 8.326893 6.588548 4.722483 27 C 5.226346 5.711763 7.009527 5.442726 4.126751 28 C 7.354069 7.818004 9.424766 7.674227 5.972524 29 C 6.587745 6.982262 8.278082 6.710626 5.511433 30 C 7.538602 7.939855 9.404339 7.728056 6.302939 31 C 8.919310 9.263554 10.706106 9.042061 7.720026 32 H 1.093349 2.820122 2.635363 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184544 2.624784 34 H 2.746591 1.088989 2.863067 4.224715 3.073241 35 H 2.167667 4.191978 3.541144 1.090550 2.755887 36 H 2.171106 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726260 38 H 3.224551 2.424405 2.713396 3.781110 3.754938 39 H 3.755482 3.879922 2.130492 3.635149 4.939390 40 H 5.160324 5.068083 3.424301 5.640298 6.474513 41 H 5.626240 5.705583 3.422498 5.392859 7.024635 42 H 4.988225 2.864108 3.753023 6.272148 5.569772 43 H 4.950272 5.422297 7.181835 5.813746 3.495925 44 H 6.467468 4.458351 4.880824 7.254580 7.021088 45 H 6.338470 6.921617 8.607570 6.861581 4.845854 46 H 4.583640 5.064687 6.148589 4.728595 3.726979 47 H 8.289276 8.743629 10.415967 8.629972 6.865998 48 H 7.055002 7.381851 8.513952 7.065318 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796944 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390730 8.135827 2.424668 0.000000 21 C 3.513232 4.145827 6.840021 4.232428 4.778922 22 C 6.655884 7.280910 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900955 7.770097 1.475710 9.254443 9.142926 25 C 4.685397 4.171432 7.312123 5.296753 4.834373 26 C 9.124470 9.134619 2.509989 10.489722 10.501856 27 C 8.074394 7.529729 2.484105 9.380800 8.907810 28 C 10.313885 10.123483 3.780463 11.671813 11.503567 29 C 9.393258 8.695325 3.763726 10.681433 10.061739 30 C 10.435616 9.928692 4.269673 11.760277 11.305880 31 C 11.783390 11.148092 5.704806 13.093027 12.514807 32 H 2.751408 3.851855 4.310040 3.981761 4.822118 33 H 4.138310 4.472217 3.620790 5.461273 5.724151 34 H 2.923599 4.159672 4.700312 4.202387 5.157170 35 H 4.563396 3.834218 4.110425 5.585225 4.990095 36 H 3.374225 3.007329 5.356605 4.161301 3.855822 37 H 4.556255 4.632448 4.321518 5.524840 5.586067 38 H 3.997420 2.871708 4.913509 5.045309 4.186125 39 H 3.350879 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410001 41 H 3.839308 2.163298 8.902249 3.399921 1.083116 42 H 3.414564 4.632664 7.091778 4.060834 5.146102 43 H 7.573219 8.317971 2.212404 8.918445 9.575401 44 H 5.569860 4.710441 8.037821 6.064814 5.264585 45 H 9.262247 9.535609 2.740299 10.628133 10.875709 46 H 7.297606 6.559045 2.673466 8.561836 7.928757 47 H 11.253148 11.158431 4.654718 12.618737 12.536235 48 H 9.718672 8.766102 4.630886 10.952989 10.100187 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793303 8.844618 0.000000 24 C 7.844274 2.537823 9.783691 0.000000 25 C 2.091393 7.716392 5.337640 8.016543 0.000000 26 C 8.970020 3.031382 11.090903 1.400558 9.219893 27 C 7.913408 3.763509 9.722081 1.400302 7.723898 28 C 10.000713 4.411474 12.189543 2.421720 10.039183 29 C 9.061407 4.946471 10.952483 2.422072 8.679426 30 C 10.042806 5.207784 12.128148 2.794146 9.795046 31 C 11.274931 6.618957 13.399866 4.229301 10.875802 32 H 4.832797 4.220994 4.847025 5.694017 5.970499 33 H 3.238774 3.841963 6.110404 4.618993 3.884615 34 H 2.644441 4.520558 5.145940 5.959098 4.136297 35 H 6.343659 4.880914 5.734591 4.919105 6.513717 36 H 6.019747 5.791719 4.337009 6.413605 6.495832 37 H 6.910565 4.656826 5.955427 5.393370 7.551933 38 H 3.704341 5.656438 5.086938 5.589518 3.184001 39 H 4.594743 7.261947 3.369083 7.390188 4.181273 40 H 4.723389 8.516576 2.161419 9.974069 6.027768 41 H 5.582962 9.420938 2.144300 9.812202 5.307626 42 H 1.080323 6.936732 4.875480 8.215102 3.150750 43 H 7.627754 1.079889 9.814906 2.942621 8.521017 44 H 3.135670 8.553279 5.901021 8.606372 1.080418 45 H 9.185515 2.744353 11.344475 2.162237 9.660155 46 H 7.223582 4.025705 8.807930 2.146646 6.914870 47 H 10.900816 5.074526 13.184992 3.404342 11.001722 48 H 9.328840 5.884769 11.093791 3.405026 8.708970 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149696 8.073704 7.528166 8.391181 33 H 5.758965 4.830405 6.833891 6.069146 6.967546 34 H 7.025214 6.364586 8.232645 7.674781 8.519447 35 H 6.212838 4.763129 7.164319 5.943719 7.049516 36 H 7.669934 6.423755 8.739153 7.662495 8.737044 37 H 6.492251 5.654928 7.606774 6.901542 7.786410 38 H 6.949010 5.179062 7.790946 6.255613 7.490777 39 H 8.783234 6.971780 9.664337 8.044704 9.337176 40 H 11.151324 10.208002 12.382150 11.535898 12.559322 41 H 11.193951 9.449612 12.122887 10.524906 11.819765 42 H 9.272507 8.450200 10.385353 9.655780 10.560110 43 H 2.929261 4.299321 4.257654 5.299983 5.282683 44 H 9.813504 8.163168 10.525526 8.999619 10.154516 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282012 3.310858 0.000000 34 H 9.883800 2.593220 1.778188 0.000000 35 H 8.298857 3.058448 4.284846 4.731612 0.000000 36 H 10.024777 2.492395 4.744208 4.530221 1.775857 37 H 9.105290 2.474204 4.898336 4.856634 1.774408 38 H 8.657893 4.034870 2.573319 3.479222 3.482199 39 H 10.487596 4.308063 4.508505 4.616920 3.521143 40 H 13.918790 4.511531 6.141415 4.677857 6.460473 41 H 12.965122 5.798266 6.571222 6.156895 5.546311 42 H 11.840452 4.756654 3.631755 2.540476 6.742614 43 H 6.622558 5.156266 4.672212 5.294771 5.939020 44 H 11.140126 6.907518 4.774926 5.187968 7.120488 45 H 4.583585 6.827924 6.013210 7.077876 6.644975 46 H 4.597191 5.590511 4.285585 5.829675 3.961835 47 H 2.675919 8.947393 7.748281 9.090549 8.164306 48 H 2.675821 8.060445 6.520038 8.177863 6.189117 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980644 4.816084 0.000000 39 H 3.154532 4.692990 2.392700 0.000000 40 H 4.968654 6.177937 6.022875 4.948371 0.000000 41 H 4.521325 6.287859 4.732916 2.493789 4.298143 42 H 6.245757 7.042999 4.521811 5.253151 4.320210 43 H 6.830252 5.623399 6.644921 8.319743 9.356410 44 H 7.183607 8.308037 3.707799 4.555711 6.826785 45 H 7.949632 6.654774 7.500722 9.294882 11.201958 46 H 5.632629 5.100864 4.220611 5.945014 9.441351 47 H 9.706937 8.492586 8.837147 10.725134 13.291804 48 H 7.933102 7.349394 6.311172 8.010009 11.864744 41 42 43 44 45 41 H 0.000000 42 H 6.040904 0.000000 43 H 10.464138 7.607844 0.000000 44 H 5.538099 4.166698 9.360890 0.000000 45 H 11.637423 9.366127 2.295033 10.335508 0.000000 46 H 8.426562 7.829636 4.766110 7.324021 4.295010 47 H 13.175865 11.238847 4.714305 11.498345 2.454712 48 H 10.460497 10.016756 6.315913 8.905966 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833824 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8556968735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8135824032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 1770. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000611 -0.000003567 -0.000002371 2 9 0.000000397 -0.000002330 -0.000000490 3 9 -0.000000318 0.000002088 0.000000549 4 8 -0.000000151 0.000001672 0.000000638 5 7 0.000000513 -0.000000899 0.000003355 6 7 0.000000184 -0.000000294 -0.000001747 7 7 0.000000044 0.000000638 0.000004298 8 7 0.000000101 -0.000000731 0.000005790 9 7 -0.000000351 0.000001951 -0.000000578 10 6 -0.000000111 0.000000244 0.000000196 11 6 0.000000020 -0.000000433 -0.000001822 12 6 0.000000220 -0.000001290 0.000001631 13 6 -0.000000092 0.000000670 0.000000075 14 6 -0.000000274 0.000001161 -0.000003149 15 6 0.000000116 -0.000001325 -0.000001730 16 6 -0.000000095 -0.000000703 0.000000129 17 6 -0.000000338 0.000002420 0.000000714 18 6 0.000000097 -0.000001659 -0.000001973 19 6 0.000000268 -0.000000202 0.000000214 20 6 -0.000000616 0.000002991 0.000000749 21 6 0.000000331 -0.000001707 0.000004204 22 6 0.000000538 -0.000003230 -0.000002139 23 6 -0.000000343 0.000001648 0.000000175 24 6 0.000000138 -0.000000783 -0.000001567 25 6 -0.000000052 0.000000524 0.000005677 26 6 0.000000273 -0.000001752 -0.000002004 27 6 -0.000000195 0.000000817 -0.000000901 28 6 0.000000162 -0.000001146 -0.000001586 29 6 -0.000000441 0.000001613 -0.000000713 30 6 -0.000000208 0.000000608 -0.000001076 31 6 -0.000000101 0.000001408 -0.000000941 32 1 0.000000219 -0.000001390 -0.000002239 33 1 0.000000296 -0.000001550 0.000001624 34 1 0.000000526 -0.000002602 0.000001119 35 1 -0.000000436 0.000002216 -0.000002776 36 1 -0.000000362 0.000001796 -0.000003080 37 1 -0.000000244 0.000000729 -0.000004494 38 1 -0.000000331 0.000001813 0.000001952 39 1 -0.000000617 0.000003500 0.000000834 40 1 0.000000167 -0.000001212 -0.000000201 41 1 -0.000000751 0.000004355 0.000000985 42 1 0.000000626 -0.000002887 0.000003826 43 1 0.000000709 -0.000004459 -0.000002370 44 1 -0.000000149 0.000001646 0.000006679 45 1 0.000000501 -0.000003066 -0.000002718 46 1 -0.000000277 0.000001628 -0.000000482 47 1 0.000000302 -0.000001830 -0.000002208 48 1 -0.000000505 0.000002911 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006679 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000097 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= 4.64D-11 DEPred=-2.42D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.95860442D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08484 0.91516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 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3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 -0.00000 0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 -0.00000 0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.373615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700316 2.596323 2 9 0 -3.549660 -1.001952 1.765931 3 9 0 -6.991696 -0.957352 -1.399708 4 8 0 -0.814813 0.237160 -1.265053 5 7 0 -2.120087 2.019278 0.700902 6 7 0 1.556016 -1.052324 0.249756 7 7 0 -1.849508 2.725926 -0.421306 8 7 0 -3.659686 3.572217 0.623175 9 7 0 8.633966 0.988827 -1.670939 10 6 0 -1.514322 -0.222087 -0.134169 11 6 0 -0.878585 -1.580398 0.289268 12 6 0 -1.368043 0.817731 1.004599 13 6 0 -2.998792 -0.433057 -0.467715 14 6 0 -0.819069 -2.561693 -0.885883 15 6 0 0.489746 -1.407757 0.898004 16 6 0 -3.943014 -0.807248 0.486969 17 6 0 -3.470920 -0.246556 -1.766915 18 6 0 2.659367 -0.983872 1.074636 19 6 0 -5.286039 -0.989756 0.207538 20 6 0 -4.810015 -0.418989 -2.100414 21 6 0 -3.204827 2.529836 1.300435 22 6 0 2.418028 -1.299691 2.383130 23 6 0 -5.695238 -0.787692 -1.101128 24 6 0 3.954488 -0.573915 0.498166 25 6 0 -2.799883 3.644695 -0.422074 26 6 0 5.152633 -0.726749 1.207145 27 6 0 3.991133 -0.017056 -0.786128 28 6 0 6.358188 -0.324440 0.655378 29 6 0 5.191263 0.386756 -1.349517 30 6 0 6.380399 0.235400 -0.627540 31 6 0 7.626685 0.651783 -1.204661 32 1 0 -1.529851 -1.997155 1.062301 33 1 0 -0.314017 1.082029 1.108765 34 1 0 -1.736513 0.429525 1.952979 35 1 0 -0.160775 -2.178951 -1.666560 36 1 0 -1.815346 -2.714753 -1.307421 37 1 0 -0.436315 -3.526767 -0.545848 38 1 0 -1.013349 1.183826 -1.365613 39 1 0 -2.758268 0.035162 -2.532156 40 1 0 -5.982872 -1.277125 0.984405 41 1 0 -5.163857 -0.271774 -3.113461 42 1 0 -3.614346 2.120782 2.212612 43 1 0 3.102981 -1.306470 3.217968 44 1 0 -2.867308 4.390603 -1.200776 45 1 0 5.153029 -1.174206 2.194756 46 1 0 3.064949 0.097402 -1.336540 47 1 0 7.281094 -0.447581 1.210398 48 1 0 5.211005 0.819560 -2.343241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447679 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599517 4.266339 6.292764 0.000000 5 N 5.073844 3.507961 6.083212 2.957138 0.000000 6 N 2.560102 5.326280 8.705926 3.094874 4.811654 7 N 5.960392 4.644524 6.400461 2.824263 1.353484 8 N 7.159522 4.716038 5.975897 4.772977 2.188155 9 N 9.347887 12.814680 15.748730 9.487316 11.060611 10 C 3.850957 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106408 6.372673 2.392383 3.829940 12 C 3.663090 2.941143 6.368445 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855124 14 C 3.920803 4.113518 6.398379 2.824422 5.019544 15 C 1.744963 4.151479 7.839281 3.014372 4.312151 16 C 5.234459 1.352176 3.588391 3.734435 3.370175 17 C 6.251622 3.613560 3.610532 2.746042 3.612322 18 C 2.534283 6.247418 9.963238 4.362911 5.657011 19 C 6.542922 2.333184 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134005 4.585655 21 C 5.943254 3.578984 5.813057 4.189303 1.340436 22 C 1.715501 6.006903 10.147412 5.111008 5.868555 23 C 7.498077 3.587400 1.341171 4.989563 4.889590 24 C 3.981524 7.622511 11.116110 5.149078 6.608042 25 C 7.097787 5.190458 6.301262 4.032669 2.089301 26 C 4.705410 8.724556 12.423107 6.530796 7.790341 27 C 4.969007 8.021633 11.040072 4.836436 6.610971 28 C 6.079410 9.992887 13.521958 7.446837 8.796376 29 C 6.287236 9.382870 12.256983 6.008532 7.766929 30 C 6.759308 10.289112 13.447373 7.223400 8.786652 31 C 8.190311 11.682035 14.707972 8.451890 10.025008 32 H 2.775148 2.359057 6.080661 3.304545 4.075625 33 H 3.334011 3.904386 7.419091 2.568971 2.075253 34 H 3.346774 2.317675 6.385992 3.352949 2.059646 35 H 4.388144 4.965064 6.944422 2.535067 5.202779 36 H 4.787429 3.922630 5.467319 3.117154 5.151435 37 H 3.827409 4.627303 7.092531 3.850669 5.928582 38 H 5.212764 4.584437 6.350310 0.972474 2.488641 39 H 6.458872 4.491709 4.493266 2.328813 3.846642 40 H 6.949304 2.570413 2.608444 5.836262 5.086035 41 H 8.353300 5.191075 2.597685 4.752874 5.390994 42 H 5.823643 3.155183 5.824969 4.845572 2.127998 43 H 2.452358 6.816068 11.106184 6.150559 6.684060 44 H 8.043697 6.192463 6.756535 4.633353 3.130160 45 H 4.439004 8.714950 12.667342 7.041119 8.082584 46 H 4.898490 7.388298 10.112003 3.882936 5.893164 47 H 6.779919 10.859152 14.518439 8.493553 9.732790 48 H 7.108312 9.846444 12.367441 6.149160 8.028141 6 7 8 9 10 6 N 0.000000 7 N 5.130605 0.000000 8 N 6.980643 2.254749 0.000000 9 N 7.612669 10.699641 12.769915 0.000000 10 C 3.203696 2.980869 4.424126 10.335169 0.000000 11 C 2.491527 4.471246 5.864764 10.046490 1.558355 12 C 3.552045 2.430273 3.603374 10.355094 1.549003 13 C 4.652369 3.361872 4.203456 11.780941 1.536038 14 C 3.034617 5.407083 6.926125 10.128295 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547054 16 C 5.509598 4.206073 4.390733 12.886538 2.574251 17 C 5.475976 3.643527 4.509011 12.168140 2.548476 18 C 1.379310 6.027471 7.803345 6.864805 4.411486 19 C 6.842471 5.100145 4.861005 14.184850 3.864185 20 C 6.815480 4.634058 4.966983 13.524312 3.842718 21 C 6.049912 2.199939 1.323682 12.302877 3.533975 22 C 2.314203 6.502486 7.985708 7.765995 4.791805 23 C 7.380759 5.253314 5.111311 14.450148 4.328392 24 C 2.458302 6.739492 8.670737 5.389313 5.516476 25 C 6.441056 1.321873 1.355381 11.804499 4.085041 26 C 3.736073 7.975137 9.822377 4.831795 6.819244 27 C 2.841590 6.462982 8.567616 4.832244 5.547713 28 C 4.873930 8.822146 10.749082 3.509357 7.912665 29 C 4.224174 7.477015 9.611346 3.509701 6.841975 30 C 5.069768 8.600967 10.653729 2.595168 7.923341 31 C 6.470883 9.732109 11.800512 1.160012 9.244869 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964859 2.720524 4.198849 9.370264 2.164794 34 H 3.992192 3.305066 3.917076 10.999656 2.197761 35 H 2.808724 5.334819 7.110639 9.347850 2.830129 36 H 4.068729 5.512473 6.830430 11.092194 2.771375 37 H 3.274940 6.411614 7.883673 10.194430 3.500355 38 H 3.769804 1.992223 4.082008 9.654115 1.934946 39 H 5.247352 3.538607 4.824875 11.464473 2.713654 40 H 7.577934 5.923271 5.389230 15.027885 4.725702 41 H 7.554945 5.217165 5.567876 13.930179 4.711450 42 H 6.376053 3.227751 2.152911 12.899009 3.925113 43 H 3.356780 7.350625 8.733167 7.730562 5.807942 44 H 7.162074 2.101104 2.150446 12.003018 4.923934 45 H 4.091012 8.431509 10.132243 5.633758 7.126288 46 H 2.472869 5.647892 7.818922 5.649815 4.745260 47 H 5.836528 9.803138 11.670659 3.492224 8.900452 48 H 4.856596 7.561674 9.750175 3.492463 7.155072 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166634 3.088522 1.393913 3.836903 4.492095 17 C 3.567523 3.638143 1.394850 3.628827 4.912947 18 C 3.672840 4.412563 5.890417 4.293329 2.217687 19 C 4.447604 4.387824 2.448954 4.860079 5.831908 20 C 4.745060 4.797682 2.438531 4.689767 6.168925 21 C 4.829895 2.528359 3.456522 6.032868 5.414468 22 C 3.915445 4.551720 6.182258 4.770523 2.436298 23 C 5.075601 5.073074 2.792453 5.193306 6.529551 24 C 4.941178 5.524716 7.021458 5.352914 3.586028 25 C 5.612396 3.475239 4.082856 6.531308 6.171834 26 C 6.160098 6.704153 8.326893 6.588551 4.722484 27 C 5.226344 5.711773 7.009529 5.442718 4.126750 28 C 7.354070 7.818002 9.424766 7.674229 5.972525 29 C 6.587744 6.982271 8.278084 6.710618 5.511433 30 C 7.538602 7.939859 9.404340 7.728053 6.302939 31 C 8.919309 9.263558 10.706107 9.042058 7.720026 32 H 1.093349 2.820123 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184544 2.624785 34 H 2.746592 1.088989 2.863068 4.224716 3.073241 35 H 2.167667 4.191979 3.541146 1.090550 2.755886 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726261 38 H 3.224551 2.424405 2.713396 3.781110 3.754938 39 H 3.755486 3.879919 2.130492 3.635156 4.939393 40 H 5.160323 5.068084 3.424301 5.640297 6.474513 41 H 5.626244 5.705580 3.422498 5.392867 7.024638 42 H 4.988224 2.864107 3.753019 6.272146 5.569772 43 H 4.950271 5.422296 7.181834 5.813747 3.495925 44 H 6.467465 4.458351 4.880816 7.254574 7.021088 45 H 6.338473 6.921609 8.607569 6.861589 4.845856 46 H 4.583637 5.064704 6.148593 4.728580 3.726977 47 H 8.289277 8.743623 10.415966 8.629977 6.865999 48 H 7.054999 7.381864 8.513955 7.065307 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796945 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513229 4.145816 6.840023 4.232422 4.778909 22 C 6.655883 7.280911 1.367531 8.011361 8.551164 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900956 7.770098 1.475710 9.254443 9.142928 25 C 4.685392 4.171417 7.312126 5.296745 4.834355 26 C 9.124468 9.134620 2.509989 10.489721 10.501858 27 C 8.074396 7.529731 2.484105 9.380801 8.907812 28 C 10.313885 10.123484 3.780463 11.671813 11.503568 29 C 9.393260 8.695327 3.763726 10.681435 10.061741 30 C 10.435617 9.928693 4.269673 11.760278 11.305881 31 C 11.783391 11.148093 5.704806 13.093028 12.514808 32 H 2.751407 3.851857 4.310040 3.981761 4.822121 33 H 4.138311 4.472215 3.620791 5.461273 5.724149 34 H 2.923601 4.159671 4.700313 4.202387 5.157169 35 H 4.563396 3.834225 4.110423 5.585226 4.990103 36 H 3.374223 3.007334 5.356604 4.161301 3.855828 37 H 4.556252 4.632452 4.321519 5.524838 5.586073 38 H 3.997420 2.871705 4.913509 5.045308 4.186123 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163299 8.902251 3.399921 1.083116 42 H 3.414561 4.632655 7.091780 4.060828 5.146091 43 H 7.573218 8.317971 2.212404 8.918444 9.575402 44 H 5.569854 4.710424 8.037824 6.064805 5.264564 45 H 9.262245 9.535610 2.740300 10.628132 10.875711 46 H 7.297610 6.559048 2.673466 8.561838 7.928759 47 H 11.253147 11.158432 4.654718 12.618736 12.536236 48 H 9.718676 8.766104 4.630886 10.952992 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793291 8.844618 0.000000 24 C 7.844278 2.537824 9.783693 0.000000 25 C 2.091393 7.716393 5.337625 8.016548 0.000000 26 C 8.970016 3.031381 11.090903 1.400558 9.219891 27 C 7.913422 3.763510 9.722082 1.400302 7.723915 28 C 10.000712 4.411473 12.189544 2.421720 10.039183 29 C 9.061422 4.946472 10.952484 2.422072 8.679443 30 C 10.042813 5.207785 12.128149 2.794146 9.795055 31 C 11.274939 6.618958 13.399867 4.229301 10.875812 32 H 4.832794 4.220994 4.847027 5.694017 5.970496 33 H 3.238775 3.841962 6.110402 4.618995 3.884617 34 H 2.644441 4.520556 5.145939 5.959099 4.136297 35 H 6.343657 4.880913 5.734596 4.919102 6.513715 36 H 6.019742 5.791720 4.337013 6.413603 6.495824 37 H 6.910562 4.656829 5.955429 5.393370 7.551929 38 H 3.704339 5.656436 5.086936 5.589519 3.183999 39 H 4.594732 7.261949 3.369083 7.390190 4.181256 40 H 4.723385 8.516576 2.161418 9.974069 6.027762 41 H 5.582947 9.420940 2.144300 9.812204 5.307604 42 H 1.080323 6.936732 4.875470 8.215106 3.150750 43 H 7.627754 1.079889 9.814906 2.942622 8.521018 44 H 3.135670 8.553280 5.901004 8.606378 1.080418 45 H 9.185505 2.744351 11.344476 2.162237 9.660146 46 H 7.223605 4.025707 8.807932 2.146646 6.914896 47 H 10.900811 5.074525 13.184992 3.404342 11.001718 48 H 9.328861 5.884771 11.093793 3.405026 8.708996 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758960 4.830417 6.833889 6.069157 6.967550 34 H 7.025210 6.364595 8.232643 7.674789 8.519450 35 H 6.212840 4.763118 7.164320 5.943709 7.049512 36 H 7.669937 6.423746 8.739155 7.662486 8.737041 37 H 6.492259 5.654918 7.606780 6.901534 7.786409 38 H 6.949008 5.179069 7.790945 6.255621 7.490779 39 H 8.783236 6.971783 9.664339 8.044706 9.337178 40 H 11.151323 10.208004 12.382149 11.535900 12.559322 41 H 11.193954 9.449614 12.122889 10.524907 11.819766 42 H 9.272503 8.450213 10.385351 9.655794 10.560117 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813502 8.163186 10.525527 8.999638 10.154526 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282017 3.310859 0.000000 34 H 9.883803 2.593220 1.778188 0.000000 35 H 8.298852 3.058448 4.284846 4.731613 0.000000 36 H 10.024773 2.492396 4.744207 4.530222 1.775857 37 H 9.105288 2.474202 4.898337 4.856634 1.774408 38 H 8.657896 4.034870 2.573319 3.479222 3.482200 39 H 10.487598 4.308067 4.508502 4.616919 3.521153 40 H 13.918791 4.511531 6.141416 4.677858 6.460474 41 H 12.965124 5.798270 6.571219 6.156893 5.546321 42 H 11.840460 4.756652 3.631756 2.540476 6.742613 43 H 6.622559 5.156266 4.672210 5.294769 5.939019 44 H 11.140138 6.907514 4.774928 5.187968 7.120485 45 H 4.583584 6.827926 6.013200 7.077867 6.644982 46 H 4.597191 5.590509 4.285606 5.829689 3.961816 47 H 2.675919 8.947394 7.748274 9.090543 8.164309 48 H 2.675821 8.060443 6.520054 8.177875 6.189102 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816084 0.000000 39 H 3.154538 4.692997 2.392695 0.000000 40 H 4.968653 6.177933 6.022875 4.948371 0.000000 41 H 4.521333 6.287867 4.732912 2.493789 4.298143 42 H 6.245753 7.042996 4.521810 5.253142 4.320207 43 H 6.830252 5.623402 6.644919 8.319744 9.356409 44 H 7.183598 8.308032 3.707796 4.555691 6.826778 45 H 7.949640 6.654789 7.500717 9.294884 11.201957 46 H 5.632614 5.100847 4.220625 5.945016 9.441354 47 H 9.706941 8.492596 8.837144 10.725136 13.291803 48 H 7.933089 7.349381 6.311183 8.010011 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040891 0.000000 43 H 10.464139 7.607844 0.000000 44 H 5.538073 4.166698 9.360891 0.000000 45 H 11.637426 9.366116 2.295028 10.335499 0.000000 46 H 8.426564 7.829657 4.766114 7.324048 4.295010 47 H 13.175867 11.238841 4.714303 11.498341 2.454711 48 H 10.460498 10.016776 6.315917 8.905993 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559730383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138585473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2392 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1462 490. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003530 -0.000002362 2 9 0.000000401 -0.000002310 -0.000000397 3 9 -0.000000351 0.000002048 0.000000505 4 8 -0.000000300 0.000001652 0.000000615 5 7 0.000000251 -0.000000870 0.000003369 6 7 0.000000024 -0.000000407 -0.000001676 7 7 -0.000000057 0.000000545 0.000004169 8 7 0.000000269 -0.000000765 0.000005825 9 7 -0.000000354 0.000001956 -0.000000602 10 6 -0.000000017 0.000000188 0.000000195 11 6 0.000000034 -0.000000412 -0.000001811 12 6 0.000000268 -0.000001342 0.000001557 13 6 -0.000000114 0.000000690 0.000000197 14 6 -0.000000278 0.000001180 -0.000003130 15 6 0.000000185 -0.000001270 -0.000001876 16 6 0.000000081 -0.000000570 0.000000012 17 6 -0.000000402 0.000002427 0.000000631 18 6 0.000000194 -0.000001553 -0.000001841 19 6 0.000000054 -0.000000159 0.000000071 20 6 -0.000000497 0.000002935 0.000000709 21 6 0.000000368 -0.000001690 0.000004282 22 6 0.000000542 -0.000003329 -0.000002172 23 6 -0.000000287 0.000001630 0.000000383 24 6 0.000000146 -0.000000826 -0.000001584 25 6 0.000000043 0.000000634 0.000005694 26 6 0.000000287 -0.000001842 -0.000002081 27 6 -0.000000185 0.000000943 -0.000000865 28 6 0.000000155 -0.000001148 -0.000001845 29 6 -0.000000300 0.000001680 -0.000000578 30 6 -0.000000118 0.000000627 -0.000001090 31 6 -0.000000274 0.000001365 -0.000000823 32 1 0.000000199 -0.000001414 -0.000002201 33 1 0.000000309 -0.000001520 0.000001649 34 1 0.000000487 -0.000002599 0.000001109 35 1 -0.000000454 0.000002211 -0.000002766 36 1 -0.000000383 0.000001778 -0.000003096 37 1 -0.000000227 0.000000716 -0.000004515 38 1 -0.000000296 0.000001844 0.000001952 39 1 -0.000000592 0.000003447 0.000000825 40 1 0.000000199 -0.000001180 -0.000000174 41 1 -0.000000740 0.000004300 0.000000984 42 1 0.000000611 -0.000002893 0.000003830 43 1 0.000000735 -0.000004457 -0.000002376 44 1 -0.000000146 0.000001666 0.000006702 45 1 0.000000500 -0.000003176 -0.000002715 46 1 -0.000000318 0.000001715 -0.000000457 47 1 0.000000290 -0.000001920 -0.000002235 48 1 -0.000000533 0.000003005 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000059 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= -6.09D-11 DEPred=-3.37D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.70675697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64984 0.35016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 -0.00000 0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 -0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 -0.00000 0.00000 -0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 0.00000 2.11999 A53 2.09696 -0.00000 -0.00000 0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 -0.00000 0.00000 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0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.669587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700315 2.596323 2 9 0 -3.549658 -1.001953 1.765931 3 9 0 -6.991697 -0.957352 -1.399705 4 8 0 -0.814814 0.237158 -1.265054 5 7 0 -2.120088 2.019278 0.700900 6 7 0 1.556017 -1.052323 0.249756 7 7 0 -1.849509 2.725926 -0.421310 8 7 0 -3.659687 3.572216 0.623170 9 7 0 8.633967 0.988825 -1.670938 10 6 0 -1.514322 -0.222087 -0.134170 11 6 0 -0.878585 -1.580398 0.289269 12 6 0 -1.368044 0.817732 1.004598 13 6 0 -2.998792 -0.433058 -0.467715 14 6 0 -0.819069 -2.561693 -0.885881 15 6 0 0.489746 -1.407757 0.898004 16 6 0 -3.943013 -0.807249 0.486970 17 6 0 -3.470921 -0.246556 -1.766914 18 6 0 2.659367 -0.983871 1.074637 19 6 0 -5.286038 -0.989757 0.207540 20 6 0 -4.810016 -0.418990 -2.100412 21 6 0 -3.204828 2.529837 1.300431 22 6 0 2.418028 -1.299690 2.383130 23 6 0 -5.695238 -0.787693 -1.101126 24 6 0 3.954488 -0.573914 0.498166 25 6 0 -2.799884 3.644694 -0.422078 26 6 0 5.152634 -0.726756 1.207142 27 6 0 3.991133 -0.017047 -0.786124 28 6 0 6.358189 -0.324448 0.655376 29 6 0 5.191263 0.386764 -1.349512 30 6 0 6.380400 0.235400 -0.627539 31 6 0 7.626686 0.651782 -1.204660 32 1 0 -1.529850 -1.997154 1.062302 33 1 0 -0.314017 1.082031 1.108763 34 1 0 -1.736513 0.429527 1.952978 35 1 0 -0.160775 -2.178952 -1.666560 36 1 0 -1.815346 -2.714755 -1.307419 37 1 0 -0.436314 -3.526767 -0.545847 38 1 0 -1.013350 1.183824 -1.365615 39 1 0 -2.758269 0.035162 -2.532155 40 1 0 -5.982871 -1.277127 0.984408 41 1 0 -5.163859 -0.271774 -3.113459 42 1 0 -3.614347 2.120783 2.212608 43 1 0 3.102981 -1.306468 3.217968 44 1 0 -2.867309 4.390602 -1.200781 45 1 0 5.153030 -1.174220 2.194750 46 1 0 3.064948 0.097417 -1.336533 47 1 0 7.281096 -0.447596 1.210393 48 1 0 5.211005 0.819575 -2.343233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599518 4.266339 6.292764 0.000000 5 N 5.073845 3.507963 6.083210 2.957139 0.000000 6 N 2.560102 5.326278 8.705927 3.094875 4.811654 7 N 5.960392 4.644526 6.400461 2.824264 1.353484 8 N 7.159522 4.716041 5.975894 4.772977 2.188155 9 N 9.347887 12.814679 15.748732 9.487319 11.060613 10 C 3.850957 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106407 6.372673 2.392383 3.829940 12 C 3.663091 2.941144 6.368444 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419649 2.855124 14 C 3.920803 4.113517 6.398380 2.824422 5.019544 15 C 1.744963 4.151477 7.839281 3.014373 4.312152 16 C 5.234458 1.352176 3.588391 3.734435 3.370175 17 C 6.251622 3.613560 3.610532 2.746042 3.612320 18 C 2.534283 6.247417 9.963238 4.362912 5.657011 19 C 6.542921 2.333184 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134005 4.585653 21 C 5.943255 3.578986 5.813054 4.189303 1.340436 22 C 1.715501 6.006901 10.147412 5.111010 5.868556 23 C 7.498077 3.587400 1.341171 4.989562 4.889589 24 C 3.981524 7.622510 11.116111 5.149080 6.608042 25 C 7.097788 5.190461 6.301261 4.032669 2.089301 26 C 4.705410 8.724556 12.423108 6.530798 7.790345 27 C 4.969007 8.021631 11.040073 4.836437 6.610966 28 C 6.079410 9.992887 13.521959 7.446840 8.796380 29 C 6.287236 9.382869 12.256985 6.008533 7.766926 30 C 6.759307 10.289111 13.447375 7.223402 8.786653 31 C 8.190311 11.682035 14.707974 8.451892 10.025009 32 H 2.775148 2.359056 6.080661 3.304545 4.075625 33 H 3.334012 3.904386 7.419090 2.568972 2.075253 34 H 3.346774 2.317676 6.385991 3.352949 2.059645 35 H 4.388145 4.965063 6.944423 2.535066 5.202778 36 H 4.787429 3.922628 5.467321 3.117154 5.151435 37 H 3.827408 4.627301 7.092533 3.850669 5.928582 38 H 5.212764 4.584437 6.350310 0.972474 2.488641 39 H 6.458873 4.491709 4.493266 2.328812 3.846640 40 H 6.949303 2.570413 2.608444 5.836262 5.086035 41 H 8.353300 5.191075 2.597685 4.752873 5.390992 42 H 5.823644 3.155184 5.824965 4.845572 2.127998 43 H 2.452359 6.816066 11.106184 6.150561 6.684061 44 H 8.043698 6.192466 6.756535 4.633353 3.130160 45 H 4.439004 8.714950 12.667342 7.041122 8.082591 46 H 4.898490 7.388296 10.112005 3.882935 5.893155 47 H 6.779919 10.859152 14.518440 8.493556 9.732796 48 H 7.108311 9.846442 12.367443 6.149160 8.028135 6 7 8 9 10 6 N 0.000000 7 N 5.130605 0.000000 8 N 6.980643 2.254748 0.000000 9 N 7.612670 10.699643 12.769917 0.000000 10 C 3.203696 2.980869 4.424126 10.335170 0.000000 11 C 2.491527 4.471246 5.864764 10.046490 1.558355 12 C 3.552044 2.430273 3.603374 10.355095 1.549003 13 C 4.652369 3.361873 4.203455 11.780942 1.536038 14 C 3.034617 5.407084 6.926124 10.128296 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509597 4.206074 4.390734 12.886539 2.574251 17 C 5.475977 3.643526 4.509009 12.168143 2.548476 18 C 1.379310 6.027472 7.803345 6.864806 4.411486 19 C 6.842471 5.100145 4.861004 14.184852 3.864185 20 C 6.815481 4.634057 4.966980 13.524315 3.842718 21 C 6.049912 2.199939 1.323682 12.302879 3.533974 22 C 2.314204 6.502487 7.985709 7.765994 4.791806 23 C 7.380759 5.253313 5.111308 14.450150 4.328392 24 C 2.458302 6.739493 8.670737 5.389313 5.516477 25 C 6.441056 1.321873 1.355381 11.804501 4.085041 26 C 3.736073 7.975141 9.822382 4.831795 6.819246 27 C 2.841591 6.462978 8.567611 4.832244 5.547713 28 C 4.873929 8.822151 10.749087 3.509357 7.912666 29 C 4.224174 7.477012 9.611342 3.509702 6.841975 30 C 5.069769 8.600968 10.653730 2.595168 7.923342 31 C 6.470883 9.732111 11.800513 1.160012 9.244870 32 H 3.327989 4.960924 5.978874 10.940286 2.140712 33 H 2.964859 2.720523 4.198849 9.370264 2.164794 34 H 3.992192 3.305066 3.917076 10.999656 2.197761 35 H 2.808725 5.334819 7.110638 9.347852 2.830128 36 H 4.068729 5.512474 6.830430 11.092195 2.771376 37 H 3.274940 6.411614 7.883673 10.194430 3.500355 38 H 3.769804 1.992223 4.082007 9.654117 1.934946 39 H 5.247354 3.538605 4.824872 11.464477 2.713654 40 H 7.577934 5.923272 5.389230 15.027886 4.725702 41 H 7.554946 5.217163 5.567872 13.930183 4.711450 42 H 6.376053 3.227751 2.152911 12.899011 3.925113 43 H 3.356780 7.350626 8.733168 7.730561 5.807943 44 H 7.162074 2.101104 2.150446 12.003020 4.923935 45 H 4.091010 8.431516 10.132251 5.633758 7.126290 46 H 2.472871 5.647882 7.818912 5.649816 4.745258 47 H 5.836528 9.803145 11.670667 3.492224 8.900454 48 H 4.856597 7.561668 9.750167 3.492463 7.155071 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166633 3.088522 1.393913 3.836903 4.492095 17 C 3.567524 3.638142 1.394850 3.628828 4.912948 18 C 3.672840 4.412563 5.890417 4.293329 2.217687 19 C 4.447604 4.387824 2.448954 4.860079 5.831908 20 C 4.745061 4.797681 2.438531 4.689768 6.168926 21 C 4.829895 2.528359 3.456521 6.032867 5.414469 22 C 3.915445 4.551721 6.182258 4.770523 2.436298 23 C 5.075601 5.073073 2.792453 5.193307 6.529551 24 C 4.941178 5.524717 7.021458 5.352915 3.586028 25 C 5.612397 3.475239 4.082856 6.531309 6.171835 26 C 6.160097 6.704156 8.326894 6.588549 4.722484 27 C 5.226345 5.711769 7.009530 5.442721 4.126751 28 C 7.354070 7.818005 9.424767 7.674227 5.972524 29 C 6.587745 6.982268 8.278084 6.710621 5.511433 30 C 7.538602 7.939859 9.404341 7.728054 6.302940 31 C 8.919310 9.263559 10.706109 9.042058 7.720026 32 H 1.093349 2.820123 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863067 4.224716 3.073241 35 H 2.167667 4.191979 3.541146 1.090550 2.755886 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726261 38 H 3.224551 2.424405 2.713396 3.781110 3.754938 39 H 3.755487 3.879918 2.130492 3.635158 4.939394 40 H 5.160323 5.068084 3.424301 5.640297 6.474512 41 H 5.626245 5.705579 3.422498 5.392869 7.024639 42 H 4.988223 2.864108 3.753018 6.272145 5.569772 43 H 4.950271 5.422296 7.181834 5.813747 3.495925 44 H 6.467466 4.458351 4.880816 7.254575 7.021088 45 H 6.338471 6.921614 8.607570 6.861584 4.845855 46 H 4.583639 5.064697 6.148593 4.728587 3.726978 47 H 8.289277 8.743628 10.415967 8.629974 6.865998 48 H 7.055001 7.381860 8.513955 7.065312 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796946 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513229 4.145813 6.840023 4.232421 4.778906 22 C 6.655882 7.280912 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635500 1.385958 1.384967 24 C 7.900955 7.770100 1.475710 9.254443 9.142929 25 C 4.685394 4.171416 7.312126 5.296746 4.834353 26 C 9.124469 9.134621 2.509989 10.489721 10.501859 27 C 8.074395 7.529732 2.484105 9.380801 8.907813 28 C 10.313885 10.123485 3.780463 11.671813 11.503570 29 C 9.393260 8.695329 3.763726 10.681435 10.061743 30 C 10.435617 9.928695 4.269673 11.760278 11.305883 31 C 11.783392 11.148095 5.704806 13.093029 12.514811 32 H 2.751406 3.851858 4.310040 3.981760 4.822121 33 H 4.138311 4.472214 3.620791 5.461272 5.724148 34 H 2.923600 4.159670 4.700313 4.202386 5.157168 35 H 4.563395 3.834225 4.110423 5.585226 4.990104 36 H 3.374223 3.007336 5.356604 4.161301 3.855830 37 H 4.556251 4.632453 4.321519 5.524839 5.586075 38 H 3.997421 2.871704 4.913510 5.045309 4.186122 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902252 3.399921 1.083116 42 H 3.414560 4.632652 7.091780 4.060826 5.146087 43 H 7.573217 8.317972 2.212404 8.918444 9.575402 44 H 5.569856 4.710424 8.037825 6.064806 5.264562 45 H 9.262245 9.535611 2.740300 10.628132 10.875711 46 H 7.297609 6.559049 2.673466 8.561838 7.928761 47 H 11.253147 11.158434 4.654718 12.618737 12.536238 48 H 9.718675 8.766106 4.630886 10.952992 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793289 8.844618 0.000000 24 C 7.844279 2.537824 9.783693 0.000000 25 C 2.091393 7.716394 5.337625 8.016548 0.000000 26 C 8.970021 3.031381 11.090904 1.400558 9.219896 27 C 7.913418 3.763510 9.722083 1.400302 7.723910 28 C 10.000717 4.411474 12.189545 2.421720 10.039188 29 C 9.061419 4.946471 10.952486 2.422072 8.679439 30 C 10.042814 5.207785 12.128151 2.794146 9.795056 31 C 11.274940 6.618958 13.399868 4.229301 10.875813 32 H 4.832795 4.220994 4.847027 5.694017 5.970496 33 H 3.238775 3.841963 6.110402 4.618996 3.884617 34 H 2.644441 4.520556 5.145938 5.959099 4.136297 35 H 6.343657 4.880914 5.734596 4.919103 6.513715 36 H 6.019741 5.791720 4.337014 6.413604 6.495825 37 H 6.910562 4.656828 5.955430 5.393370 7.551929 38 H 3.704339 5.656437 5.086936 5.589520 3.183999 39 H 4.594729 7.261950 3.369083 7.390192 4.181254 40 H 4.723385 8.516574 2.161418 9.974069 6.027764 41 H 5.582943 9.420941 2.144300 9.812206 5.307602 42 H 1.080323 6.936733 4.875466 8.215106 3.150750 43 H 7.627755 1.079889 9.814906 2.942621 8.521019 44 H 3.135670 8.553281 5.901004 8.606379 1.080418 45 H 9.185513 2.744352 11.344476 2.162237 9.660154 46 H 7.223596 4.025706 8.807933 2.146646 6.914886 47 H 10.900818 5.074526 13.184993 3.404342 11.001726 48 H 9.328855 5.884770 11.093794 3.405026 8.708988 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149696 8.073704 7.528166 8.391181 33 H 5.758964 4.830412 6.833892 6.069153 6.967550 34 H 7.025212 6.364592 8.232645 7.674786 8.519450 35 H 6.212838 4.763123 7.164319 5.943714 7.049513 36 H 7.669935 6.423751 8.739153 7.662490 8.737042 37 H 6.492254 5.654923 7.606776 6.901538 7.786408 38 H 6.949011 5.179068 7.790948 6.255620 7.490781 39 H 8.783237 6.971785 9.664341 8.044708 9.337180 40 H 11.151323 10.208004 12.382149 11.535900 12.559322 41 H 11.193955 9.449616 12.122891 10.524910 11.819769 42 H 9.272508 8.450209 10.385356 9.655791 10.560118 43 H 2.929260 4.299322 4.257654 5.299984 5.282684 44 H 9.813508 8.163181 10.525532 8.999634 10.154528 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282017 3.310859 0.000000 34 H 9.883803 2.593221 1.778188 0.000000 35 H 8.298853 3.058448 4.284846 4.731613 0.000000 36 H 10.024774 2.492396 4.744207 4.530222 1.775857 37 H 9.105288 2.474203 4.898337 4.856635 1.774408 38 H 8.657898 4.034870 2.573319 3.479222 3.482199 39 H 10.487601 4.308067 4.508502 4.616918 3.521155 40 H 13.918791 4.511530 6.141416 4.677858 6.460473 41 H 12.965127 5.798270 6.571218 6.156891 5.546322 42 H 11.840461 4.756652 3.631757 2.540476 6.742612 43 H 6.622559 5.156266 4.672211 5.294769 5.939019 44 H 11.140140 6.907515 4.774927 5.187968 7.120485 45 H 4.583585 6.827925 6.013206 7.077871 6.644978 46 H 4.597191 5.590511 4.285597 5.829683 3.961826 47 H 2.675919 8.947393 7.748280 9.090547 8.164307 48 H 2.675821 8.060444 6.520048 8.177871 6.189109 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154541 4.692999 2.392695 0.000000 40 H 4.968653 6.177933 6.022876 4.948371 0.000000 41 H 4.521336 6.287869 4.732912 2.493789 4.298143 42 H 6.245753 7.042996 4.521809 5.253139 4.320205 43 H 6.830252 5.623401 6.644921 8.319745 9.356408 44 H 7.183599 8.308032 3.707797 4.555689 6.826780 45 H 7.949635 6.654781 7.500721 9.294886 11.201956 46 H 5.632621 5.100855 4.220620 5.945018 9.441354 47 H 9.706938 8.492590 8.837148 10.725138 13.291803 48 H 7.933095 7.349387 6.311181 8.010014 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040886 0.000000 43 H 10.464140 7.607845 0.000000 44 H 5.538071 4.166698 9.360893 0.000000 45 H 11.637427 9.366124 2.295030 10.335508 0.000000 46 H 8.426567 7.829648 4.766112 7.324038 4.295010 47 H 13.175869 11.238848 4.714304 11.498350 2.454711 48 H 10.460501 10.016770 6.315915 8.905985 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559522911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138377985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000592 -0.000003575 -0.000002354 2 9 0.000000391 -0.000002301 -0.000000419 3 9 -0.000000323 0.000002060 0.000000514 4 8 -0.000000219 0.000001690 0.000000654 5 7 0.000000338 -0.000000942 0.000003274 6 7 0.000000079 -0.000000373 -0.000001721 7 7 0.000000005 0.000000603 0.000004282 8 7 0.000000206 -0.000000706 0.000005833 9 7 -0.000000220 0.000002037 -0.000000683 10 6 -0.000000050 0.000000205 0.000000155 11 6 0.000000045 -0.000000420 -0.000001777 12 6 0.000000235 -0.000001313 0.000001581 13 6 -0.000000116 0.000000680 0.000000206 14 6 -0.000000270 0.000001172 -0.000003138 15 6 0.000000125 -0.000001256 -0.000001834 16 6 0.000000012 -0.000000616 0.000000020 17 6 -0.000000411 0.000002448 0.000000642 18 6 0.000000215 -0.000001604 -0.000001859 19 6 0.000000128 -0.000000158 0.000000124 20 6 -0.000000536 0.000002934 0.000000717 21 6 0.000000390 -0.000001670 0.000004269 22 6 0.000000518 -0.000003285 -0.000002186 23 6 -0.000000319 0.000001622 0.000000324 24 6 0.000000089 -0.000000802 -0.000001582 25 6 -0.000000011 0.000000542 0.000005659 26 6 0.000000329 -0.000001773 -0.000002024 27 6 -0.000000150 0.000000871 -0.000000940 28 6 0.000000195 -0.000000985 -0.000001913 29 6 -0.000000162 0.000001564 -0.000000566 30 6 0.000000006 0.000000687 -0.000001183 31 6 -0.000000698 0.000001173 -0.000000591 32 1 0.000000212 -0.000001394 -0.000002219 33 1 0.000000297 -0.000001526 0.000001647 34 1 0.000000502 -0.000002621 0.000001110 35 1 -0.000000444 0.000002211 -0.000002779 36 1 -0.000000373 0.000001789 -0.000003090 37 1 -0.000000237 0.000000718 -0.000004508 38 1 -0.000000299 0.000001827 0.000001954 39 1 -0.000000599 0.000003452 0.000000822 40 1 0.000000187 -0.000001188 -0.000000182 41 1 -0.000000745 0.000004310 0.000000980 42 1 0.000000616 -0.000002896 0.000003837 43 1 0.000000734 -0.000004453 -0.000002371 44 1 -0.000000147 0.000001662 0.000006697 45 1 0.000000487 -0.000003089 -0.000002674 46 1 -0.000000306 0.000001622 -0.000000495 47 1 0.000000246 -0.000001832 -0.000002194 48 1 -0.000000542 0.000002902 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000001846 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 0.000000077 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= -5.46D-12 DEPred=-7.67D-12 R= 7.12D-01 Trust test= 7.12D-01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.50108241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44533 0.55467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.902935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700319 2.596322 2 9 0 -3.549659 -1.001952 1.765931 3 9 0 -6.991698 -0.957350 -1.399705 4 8 0 -0.814813 0.237156 -1.265055 5 7 0 -2.120085 2.019278 0.700900 6 7 0 1.556016 -1.052325 0.249756 7 7 0 -1.849507 2.725925 -0.421310 8 7 0 -3.659682 3.572219 0.623173 9 7 0 8.633964 0.988832 -1.670936 10 6 0 -1.514322 -0.222088 -0.134170 11 6 0 -0.878585 -1.580400 0.289268 12 6 0 -1.368042 0.817730 1.004597 13 6 0 -2.998792 -0.433058 -0.467715 14 6 0 -0.819070 -2.561695 -0.885882 15 6 0 0.489746 -1.407759 0.898004 16 6 0 -3.943013 -0.807248 0.486970 17 6 0 -3.470921 -0.246557 -1.766914 18 6 0 2.659367 -0.983873 1.074636 19 6 0 -5.286039 -0.989754 0.207540 20 6 0 -4.810017 -0.418989 -2.100413 21 6 0 -3.204824 2.529838 1.300433 22 6 0 2.418027 -1.299693 2.383130 23 6 0 -5.695239 -0.787691 -1.101126 24 6 0 3.954487 -0.573915 0.498166 25 6 0 -2.799881 3.644695 -0.422077 26 6 0 5.152633 -0.726752 1.207144 27 6 0 3.991132 -0.017051 -0.786126 28 6 0 6.358187 -0.324442 0.655378 29 6 0 5.191262 0.386761 -1.349514 30 6 0 6.380398 0.235402 -0.627538 31 6 0 7.626684 0.651787 -1.204659 32 1 0 -1.529851 -1.997155 1.062301 33 1 0 -0.314016 1.082028 1.108762 34 1 0 -1.736511 0.429526 1.952978 35 1 0 -0.160775 -2.178954 -1.666560 36 1 0 -1.815347 -2.714755 -1.307421 37 1 0 -0.436316 -3.526769 -0.545848 38 1 0 -1.013349 1.183823 -1.365616 39 1 0 -2.758269 0.035160 -2.532156 40 1 0 -5.982872 -1.277124 0.984408 41 1 0 -5.163859 -0.271774 -3.113460 42 1 0 -3.614341 2.120786 2.212611 43 1 0 3.102981 -1.306472 3.217967 44 1 0 -2.867306 4.390602 -1.200780 45 1 0 5.153029 -1.174213 2.194753 46 1 0 3.064947 0.097409 -1.336536 47 1 0 7.281094 -0.447585 1.210397 48 1 0 5.211004 0.819569 -2.343236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599518 4.266339 6.292764 0.000000 5 N 5.073846 3.507962 6.083211 2.957139 0.000000 6 N 2.560102 5.326278 8.705926 3.094874 4.811652 7 N 5.960393 4.644524 6.400460 2.824264 1.353484 8 N 7.159522 4.716040 5.975898 4.772978 2.188155 9 N 9.347887 12.814677 15.748730 9.487315 11.060606 10 C 3.850958 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106408 6.372673 2.392383 3.829940 12 C 3.663091 2.941143 6.368444 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419649 2.855125 14 C 3.920803 4.113518 6.398380 2.824422 5.019544 15 C 1.744963 4.151478 7.839281 3.014373 4.312151 16 C 5.234458 1.352176 3.588391 3.734435 3.370175 17 C 6.251622 3.613560 3.610532 2.746042 3.612322 18 C 2.534283 6.247416 9.963238 4.362911 5.657009 19 C 6.542921 2.333184 2.343834 4.864741 4.395559 20 C 7.400459 4.108158 2.353839 4.134005 4.585654 21 C 5.943255 3.578986 5.813058 4.189304 1.340436 22 C 1.715501 6.006901 10.147412 5.111010 5.868554 23 C 7.498077 3.587400 1.341171 4.989563 4.889590 24 C 3.981524 7.622509 11.116110 5.149079 6.608039 25 C 7.097788 5.190460 6.301262 4.032669 2.089301 26 C 4.705410 8.724555 12.423108 6.530796 7.790339 27 C 4.969007 8.021630 11.040072 4.836435 6.610965 28 C 6.079410 9.992885 13.521959 7.446838 8.796374 29 C 6.287236 9.382868 12.256984 6.008532 7.766923 30 C 6.759308 10.289110 13.447373 7.223400 8.786648 31 C 8.190311 11.682033 14.707972 8.451890 10.025003 32 H 2.775148 2.359057 6.080660 3.304545 4.075625 33 H 3.334012 3.904386 7.419091 2.568971 2.075253 34 H 3.346774 2.317675 6.385992 3.352949 2.059645 35 H 4.388144 4.965064 6.944424 2.535066 5.202779 36 H 4.787429 3.922630 5.467321 3.117153 5.151435 37 H 3.827408 4.627302 7.092532 3.850669 5.928582 38 H 5.212765 4.584437 6.350310 0.972474 2.488641 39 H 6.458873 4.491709 4.493266 2.328812 3.846641 40 H 6.949303 2.570413 2.608444 5.836262 5.086036 41 H 8.353300 5.191075 2.597685 4.752874 5.390994 42 H 5.823643 3.155185 5.824970 4.845573 2.127998 43 H 2.452359 6.816066 11.106184 6.150560 6.684060 44 H 8.043698 6.192465 6.756535 4.633353 3.130160 45 H 4.439004 8.714949 12.667342 7.041121 8.082584 46 H 4.898490 7.388296 10.112003 3.882935 5.893156 47 H 6.779919 10.859151 14.518439 8.493554 9.732789 48 H 7.108311 9.846441 12.367442 6.149158 8.028133 6 7 8 9 10 6 N 0.000000 7 N 5.130603 0.000000 8 N 6.980641 2.254748 0.000000 9 N 7.612669 10.699637 12.769908 0.000000 10 C 3.203696 2.980869 4.424127 10.335167 0.000000 11 C 2.491527 4.471246 5.864765 10.046490 1.558355 12 C 3.552043 2.430273 3.603374 10.355090 1.549003 13 C 4.652369 3.361872 4.203457 11.780940 1.536038 14 C 3.034617 5.407083 6.926126 10.128297 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509597 4.206073 4.390735 12.886537 2.574251 17 C 5.475976 3.643526 4.509012 12.168140 2.548476 18 C 1.379310 6.027470 7.803343 6.864805 4.411485 19 C 6.842471 5.100144 4.861006 14.184850 3.864185 20 C 6.815481 4.634057 4.966984 13.524313 3.842718 21 C 6.049910 2.199939 1.323682 12.302871 3.533975 22 C 2.314204 6.502487 7.985707 7.765994 4.791806 23 C 7.380759 5.253313 5.111312 14.450148 4.328392 24 C 2.458302 6.739490 8.670734 5.389313 5.516475 25 C 6.441055 1.321873 1.355381 11.804493 4.085041 26 C 3.736073 7.975137 9.822375 4.831795 6.819244 27 C 2.841590 6.462977 8.567610 4.832244 5.547712 28 C 4.873930 8.822145 10.749079 3.509357 7.912664 29 C 4.224174 7.477010 9.611339 3.509701 6.841974 30 C 5.069768 8.600964 10.653724 2.595168 7.923340 31 C 6.470883 9.732105 11.800506 1.160012 9.244868 32 H 3.327989 4.960924 5.978874 10.940286 2.140712 33 H 2.964856 2.720524 4.198848 9.370259 2.164794 34 H 3.992190 3.305066 3.917076 10.999651 2.197761 35 H 2.808724 5.334819 7.110641 9.347852 2.830129 36 H 4.068729 5.512473 6.830432 11.092195 2.771375 37 H 3.274942 6.411614 7.883674 10.194433 3.500355 38 H 3.769804 1.992223 4.082008 9.654113 1.934946 39 H 5.247353 3.538606 4.824876 11.464474 2.713654 40 H 7.577933 5.923271 5.389232 15.027884 4.725702 41 H 7.554945 5.217163 5.567877 13.930181 4.711450 42 H 6.376051 3.227751 2.152911 12.899002 3.925114 43 H 3.356780 7.350626 8.733166 7.730561 5.807943 44 H 7.162073 2.101104 2.150446 12.003012 4.923935 45 H 4.091011 8.431511 10.132243 5.633758 7.126289 46 H 2.472870 5.647884 7.818913 5.649815 4.745257 47 H 5.836528 9.803138 11.670657 3.492224 8.900452 48 H 4.856597 7.561667 9.750165 3.492463 7.155070 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166634 3.088522 1.393913 3.836904 4.492095 17 C 3.567524 3.638143 1.394850 3.628828 4.912948 18 C 3.672840 4.412562 5.890417 4.293329 2.217687 19 C 4.447604 4.387824 2.448954 4.860080 5.831908 20 C 4.745060 4.797682 2.438531 4.689768 6.168926 21 C 4.829896 2.528359 3.456523 6.032869 5.414468 22 C 3.915445 4.551720 6.182258 4.770523 2.436298 23 C 5.075601 5.073074 2.792453 5.193307 6.529551 24 C 4.941178 5.524714 7.021457 5.352915 3.586028 25 C 5.612397 3.475239 4.082856 6.531309 6.171835 26 C 6.160098 6.704152 8.326893 6.588551 4.722484 27 C 5.226345 5.711768 7.009529 5.442720 4.126750 28 C 7.354070 7.818000 9.424765 7.674230 5.972524 29 C 6.587744 6.982266 8.278083 6.710621 5.511433 30 C 7.538602 7.939855 9.404340 7.728055 6.302939 31 C 8.919309 9.263554 10.706106 9.042059 7.720026 32 H 1.093349 2.820123 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184543 2.624784 34 H 2.746592 1.088989 2.863068 4.224716 3.073240 35 H 2.167667 4.191979 3.541147 1.090550 2.755886 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726261 38 H 3.224551 2.424405 2.713395 3.781109 3.754938 39 H 3.755486 3.879919 2.130492 3.635157 4.939394 40 H 5.160323 5.068084 3.424301 5.640298 6.474512 41 H 5.626244 5.705580 3.422498 5.392869 7.024638 42 H 4.988224 2.864107 3.753021 6.272147 5.569771 43 H 4.950271 5.422296 7.181834 5.813747 3.495925 44 H 6.467466 4.458351 4.880816 7.254575 7.021088 45 H 6.338473 6.921609 8.607569 6.861588 4.845855 46 H 4.583637 5.064698 6.148592 4.728584 3.726978 47 H 8.289277 8.743622 10.415965 8.629977 6.865999 48 H 7.055000 7.381858 8.513954 7.065310 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796945 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135829 2.424668 0.000000 21 C 3.513231 4.145817 6.840020 4.232423 4.778910 22 C 6.655882 7.280911 1.367531 8.011360 8.551164 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900955 7.770099 1.475710 9.254442 9.142928 25 C 4.685393 4.171417 7.312125 5.296746 4.834355 26 C 9.124468 9.134620 2.509989 10.489721 10.501858 27 C 8.074395 7.529731 2.484105 9.380801 8.907812 28 C 10.313884 10.123484 3.780463 11.671812 11.503569 29 C 9.393259 8.695327 3.763726 10.681434 10.061742 30 C 10.435616 9.928693 4.269673 11.760277 11.305882 31 C 11.783390 11.148093 5.704806 13.093027 12.514809 32 H 2.751406 3.851857 4.310040 3.981760 4.822121 33 H 4.138311 4.472214 3.620789 5.461273 5.724149 34 H 2.923601 4.159671 4.700311 4.202387 5.157168 35 H 4.563397 3.834226 4.110423 5.585228 4.990105 36 H 3.374224 3.007335 5.356604 4.161302 3.855830 37 H 4.556252 4.632453 4.321521 5.524839 5.586074 38 H 3.997420 2.871704 4.913509 5.045308 4.186122 39 H 3.350879 1.082974 6.587728 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163299 8.902252 3.399921 1.083116 42 H 3.414563 4.632656 7.091777 4.060830 5.146093 43 H 7.573217 8.317971 2.212404 8.918443 9.575402 44 H 5.569855 4.710425 8.037824 6.064806 5.264564 45 H 9.262245 9.535610 2.740300 10.628131 10.875711 46 H 7.297609 6.559048 2.673466 8.561837 7.928760 47 H 11.253146 11.158433 4.654718 12.618736 12.536237 48 H 9.718674 8.766104 4.630886 10.952991 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793293 8.844618 0.000000 24 C 7.844275 2.537824 9.783693 0.000000 25 C 2.091393 7.716393 5.337626 8.016545 0.000000 26 C 8.970014 3.031381 11.090903 1.400558 9.219890 27 C 7.913416 3.763510 9.722082 1.400302 7.723909 28 C 10.000709 4.411473 12.189544 2.421720 10.039181 29 C 9.061415 4.946472 10.952485 2.422072 8.679437 30 C 10.042808 5.207785 12.128149 2.794146 9.795050 31 C 11.274933 6.618957 13.399867 4.229301 10.875807 32 H 4.832795 4.220994 4.847027 5.694017 5.970496 33 H 3.238775 3.841962 6.110402 4.618992 3.884617 34 H 2.644441 4.520555 5.145939 5.959096 4.136297 35 H 6.343658 4.880913 5.734598 4.919103 6.513716 36 H 6.019743 5.791720 4.337014 6.413604 6.495825 37 H 6.910563 4.656829 5.955430 5.393372 7.551930 38 H 3.704340 5.656438 5.086935 5.589519 3.183999 39 H 4.594733 7.261950 3.369083 7.390191 4.181256 40 H 4.723387 8.516574 2.161418 9.974068 6.027763 41 H 5.582947 9.420940 2.144300 9.812205 5.307604 42 H 1.080323 6.936730 4.875472 8.215102 3.150750 43 H 7.627753 1.079889 9.814905 2.942622 8.521018 44 H 3.135670 8.553281 5.901004 8.606376 1.080418 45 H 9.185505 2.744351 11.344476 2.162237 9.660147 46 H 7.223597 4.025707 8.807932 2.146646 6.914888 47 H 10.900809 5.074525 13.184992 3.404342 11.001717 48 H 9.328853 5.884770 11.093793 3.405026 8.708987 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758959 4.830411 6.833886 6.069151 6.967545 34 H 7.025208 6.364591 8.232641 7.674784 8.519446 35 H 6.212839 4.763121 7.164320 5.943712 7.049513 36 H 7.669937 6.423749 8.739155 7.662489 8.737042 37 H 6.492259 5.654923 7.606781 6.901538 7.786412 38 H 6.949009 5.179067 7.790945 6.255618 7.490778 39 H 8.783237 6.971784 9.664340 8.044707 9.337179 40 H 11.151322 10.208003 12.382148 11.535899 12.559321 41 H 11.193955 9.449615 12.122890 10.524908 11.819768 42 H 9.272501 8.450207 10.385347 9.655787 10.560111 43 H 2.929259 4.299323 4.257654 5.299985 5.282685 44 H 9.813502 8.163180 10.525525 8.999632 10.154522 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282012 3.310859 0.000000 34 H 9.883799 2.593221 1.778188 0.000000 35 H 8.298853 3.058448 4.284845 4.731613 0.000000 36 H 10.024774 2.492396 4.744207 4.530222 1.775857 37 H 9.105291 2.474202 4.898336 4.856635 1.774408 38 H 8.657894 4.034870 2.573320 3.479222 3.482200 39 H 10.487598 4.308066 4.508502 4.616918 3.521155 40 H 13.918790 4.511530 6.141416 4.677858 6.460475 41 H 12.965125 5.798269 6.571219 6.156892 5.546323 42 H 11.840453 4.756653 3.631756 2.540476 6.742614 43 H 6.622559 5.156266 4.672210 5.294768 5.939018 44 H 11.140133 6.907515 4.774928 5.187968 7.120486 45 H 4.583584 6.827926 6.013200 7.077867 6.644980 46 H 4.597191 5.590509 4.285598 5.829683 3.961821 47 H 2.675919 8.947394 7.748273 9.090542 8.164309 48 H 2.675821 8.060443 6.520047 8.177869 6.189107 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154538 4.692998 2.392694 0.000000 40 H 4.968655 6.177933 6.022875 4.948371 0.000000 41 H 4.521335 6.287868 4.732912 2.493789 4.298143 42 H 6.245755 7.042997 4.521810 5.253143 4.320209 43 H 6.830252 5.623402 6.644921 8.319745 9.356408 44 H 7.183598 8.308033 3.707797 4.555691 6.826779 45 H 7.949639 6.654787 7.500719 9.294885 11.201956 46 H 5.632617 5.100853 4.220621 5.945017 9.441353 47 H 9.706941 8.492596 8.837144 10.725137 13.291802 48 H 7.933093 7.349387 6.311180 8.010012 11.864745 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464139 7.607842 0.000000 44 H 5.538073 4.166697 9.360892 0.000000 45 H 11.637427 9.366115 2.295029 10.335501 0.000000 46 H 8.426565 7.829649 4.766113 7.324040 4.295010 47 H 13.175868 11.238838 4.714304 11.498341 2.454711 48 H 10.460500 10.016767 6.315916 8.905985 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560131752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138986866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000584 -0.000003554 -0.000002338 2 9 0.000000410 -0.000002319 -0.000000400 3 9 -0.000000347 0.000002063 0.000000508 4 8 -0.000000277 0.000001698 0.000000636 5 7 0.000000290 -0.000000891 0.000003334 6 7 0.000000069 -0.000000400 -0.000001670 7 7 0.000000011 0.000000625 0.000004271 8 7 0.000000205 -0.000000779 0.000005780 9 7 -0.000000399 0.000001918 -0.000000574 10 6 -0.000000042 0.000000199 0.000000178 11 6 0.000000026 -0.000000409 -0.000001796 12 6 0.000000264 -0.000001332 0.000001565 13 6 -0.000000104 0.000000673 0.000000230 14 6 -0.000000280 0.000001183 -0.000003126 15 6 0.000000176 -0.000001261 -0.000001876 16 6 0.000000069 -0.000000601 -0.000000013 17 6 -0.000000406 0.000002451 0.000000633 18 6 0.000000236 -0.000001568 -0.000001856 19 6 0.000000065 -0.000000174 0.000000070 20 6 -0.000000526 0.000002947 0.000000712 21 6 0.000000375 -0.000001698 0.000004279 22 6 0.000000533 -0.000003285 -0.000002215 23 6 -0.000000287 0.000001614 0.000000379 24 6 0.000000111 -0.000000817 -0.000001589 25 6 0.000000031 0.000000580 0.000005657 26 6 0.000000238 -0.000001818 -0.000002083 27 6 -0.000000198 0.000000899 -0.000000821 28 6 0.000000154 -0.000001172 -0.000001723 29 6 -0.000000418 0.000001656 -0.000000650 30 6 -0.000000205 0.000000589 -0.000001043 31 6 -0.000000043 0.000001456 -0.000000939 32 1 0.000000199 -0.000001413 -0.000002204 33 1 0.000000300 -0.000001518 0.000001643 34 1 0.000000493 -0.000002608 0.000001113 35 1 -0.000000450 0.000002212 -0.000002775 36 1 -0.000000381 0.000001778 -0.000003096 37 1 -0.000000226 0.000000714 -0.000004514 38 1 -0.000000282 0.000001827 0.000001950 39 1 -0.000000601 0.000003467 0.000000824 40 1 0.000000201 -0.000001193 -0.000000178 41 1 -0.000000742 0.000004322 0.000000986 42 1 0.000000599 -0.000002908 0.000003834 43 1 0.000000729 -0.000004453 -0.000002373 44 1 -0.000000154 0.000001660 0.000006701 45 1 0.000000505 -0.000003133 -0.000002705 46 1 -0.000000294 0.000001685 -0.000000471 47 1 0.000000305 -0.000001887 -0.000002222 48 1 -0.000000515 0.000002976 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000039 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= 1.68D-11 DEPred=-5.90D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.21282001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 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R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 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D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.946800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700310 2.596324 2 9 0 -3.549657 -1.001961 1.765929 3 9 0 -6.991696 -0.957353 -1.399706 4 8 0 -0.814814 0.237162 -1.265052 5 7 0 -2.120092 2.019279 0.700901 6 7 0 1.556018 -1.052321 0.249757 7 7 0 -1.849513 2.725927 -0.421307 8 7 0 -3.659696 3.572211 0.623168 9 7 0 8.633972 0.988814 -1.670941 10 6 0 -1.514322 -0.222085 -0.134168 11 6 0 -0.878584 -1.580395 0.289270 12 6 0 -1.368046 0.817733 1.004600 13 6 0 -2.998792 -0.433057 -0.467714 14 6 0 -0.819067 -2.561690 -0.885881 15 6 0 0.489747 -1.407753 0.898005 16 6 0 -3.943012 -0.807253 0.486969 17 6 0 -3.470921 -0.246551 -1.766913 18 6 0 2.659369 -0.983868 1.074637 19 6 0 -5.286037 -0.989761 0.207538 20 6 0 -4.810016 -0.418985 -2.100412 21 6 0 -3.204836 2.529834 1.300430 22 6 0 2.418029 -1.299686 2.383131 23 6 0 -5.695237 -0.787693 -1.101127 24 6 0 3.954490 -0.573914 0.498166 25 6 0 -2.799891 3.644692 -0.422078 26 6 0 5.152636 -0.726755 1.207143 27 6 0 3.991135 -0.017049 -0.786125 28 6 0 6.358191 -0.324450 0.655376 29 6 0 5.191266 0.386760 -1.349514 30 6 0 6.380403 0.235395 -0.627540 31 6 0 7.626690 0.651774 -1.204662 32 1 0 -1.529849 -1.997152 1.062302 33 1 0 -0.314020 1.082034 1.108766 34 1 0 -1.736515 0.429528 1.952980 35 1 0 -0.160774 -2.178948 -1.666559 36 1 0 -1.815344 -2.714752 -1.307419 37 1 0 -0.436311 -3.526763 -0.545847 38 1 0 -1.013350 1.183828 -1.365612 39 1 0 -2.758270 0.035171 -2.532154 40 1 0 -5.982869 -1.277135 0.984405 41 1 0 -5.163859 -0.271766 -3.113458 42 1 0 -3.614355 2.120779 2.212606 43 1 0 3.102982 -1.306464 3.217969 44 1 0 -2.867317 4.390599 -1.200782 45 1 0 5.153031 -1.174218 2.194752 46 1 0 3.064950 0.097415 -1.336535 47 1 0 7.281098 -0.447598 1.210393 48 1 0 5.211008 0.819568 -2.343236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755886 4.676631 0.000000 4 O 4.599517 4.266339 6.292764 0.000000 5 N 5.073845 3.507967 6.083208 2.957138 0.000000 6 N 2.560102 5.326278 8.705927 3.094876 4.811657 7 N 5.960391 4.644529 6.400459 2.824263 1.353484 8 N 7.159523 4.716043 5.975884 4.772975 2.188155 9 N 9.347887 12.814682 15.748734 9.487321 11.060623 10 C 3.850957 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106404 6.372674 2.392383 3.829940 12 C 3.663090 2.941146 6.368443 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419649 2.855123 14 C 3.920804 4.113512 6.398380 2.824422 5.019544 15 C 1.744963 4.151475 7.839282 3.014373 4.312153 16 C 5.234457 1.352176 3.588391 3.734435 3.370176 17 C 6.251623 3.613560 3.610532 2.746042 3.612317 18 C 2.534283 6.247416 9.963239 4.362912 5.657015 19 C 6.542921 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134005 4.585649 21 C 5.943256 3.578989 5.813047 4.189302 1.340436 22 C 1.715500 6.006901 10.147413 5.111009 5.868557 23 C 7.498077 3.587400 1.341171 4.989563 4.889587 24 C 3.981524 7.622511 11.116112 5.149081 6.608048 25 C 7.097787 5.190464 6.301254 4.032667 2.089301 26 C 4.705410 8.724556 12.423109 6.530799 7.790350 27 C 4.969007 8.021632 11.040075 4.836439 6.610974 28 C 6.079410 9.992888 13.521961 7.446841 8.796387 29 C 6.287236 9.382871 12.256987 6.008536 7.766935 30 C 6.759308 10.289113 13.447376 7.223404 8.786661 31 C 8.190311 11.682037 14.707975 8.451895 10.025018 32 H 2.775148 2.359051 6.080662 3.304545 4.075625 33 H 3.334011 3.904388 7.419089 2.568971 2.075253 34 H 3.346774 2.317678 6.385990 3.352949 2.059646 35 H 4.388145 4.965059 6.944423 2.535066 5.202778 36 H 4.787429 3.922623 5.467321 3.117155 5.151434 37 H 3.827409 4.627295 7.092533 3.850669 5.928582 38 H 5.212763 4.584439 6.350311 0.972474 2.488641 39 H 6.458874 4.491709 4.493266 2.328813 3.846635 40 H 6.949302 2.570413 2.608444 5.836262 5.086037 41 H 8.353301 5.191075 2.597685 4.752874 5.390987 42 H 5.823645 3.155188 5.824957 4.845571 2.127998 43 H 2.452359 6.816066 11.106185 6.150560 6.684063 44 H 8.043697 6.192469 6.756528 4.633351 3.130160 45 H 4.439004 8.714949 12.667342 7.041123 8.082594 46 H 4.898490 7.388298 10.112006 3.882938 5.893163 47 H 6.779919 10.859153 14.518441 8.493557 9.732802 48 H 7.108312 9.846445 12.367445 6.149163 8.028145 6 7 8 9 10 6 N 0.000000 7 N 5.130607 0.000000 8 N 6.980646 2.254748 0.000000 9 N 7.612670 10.699654 12.769932 0.000000 10 C 3.203698 2.980869 4.424124 10.335173 0.000000 11 C 2.491527 4.471246 5.864762 10.046490 1.558355 12 C 3.552047 2.430273 3.603374 10.355102 1.549003 13 C 4.652370 3.361872 4.203451 11.780945 1.536038 14 C 3.034616 5.407083 6.926121 10.128294 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547054 16 C 5.509597 4.206075 4.390732 12.886542 2.574251 17 C 5.475978 3.643522 4.508999 12.168145 2.548476 18 C 1.379310 6.027474 7.803350 6.864806 4.411487 19 C 6.842471 5.100146 4.861001 14.184854 3.864185 20 C 6.815482 4.634053 4.966968 13.524317 3.842718 21 C 6.049915 2.199939 1.323682 12.302892 3.533973 22 C 2.314204 6.502488 7.985712 7.765995 4.791806 23 C 7.380760 5.253311 5.111300 14.450152 4.328392 24 C 2.458302 6.739498 8.670745 5.389313 5.516478 25 C 6.441059 1.321873 1.355381 11.804514 4.085039 26 C 3.736073 7.975146 9.822390 4.831795 6.819247 27 C 2.841591 6.462985 8.567621 4.832245 5.547716 28 C 4.873929 8.822157 10.749097 3.509357 7.912668 29 C 4.224174 7.477021 9.611353 3.509702 6.841978 30 C 5.069769 8.600976 10.653742 2.595168 7.923344 31 C 6.470883 9.732120 11.800527 1.160012 9.244873 32 H 3.327989 4.960924 5.978871 10.940286 2.140712 33 H 2.964863 2.720523 4.198850 9.370273 2.164795 34 H 3.992195 3.305066 3.917076 10.999664 2.197761 35 H 2.808724 5.334819 7.110636 9.347849 2.830128 36 H 4.068729 5.512473 6.830426 11.092193 2.771375 37 H 3.274939 6.411614 7.883670 10.194425 3.500355 38 H 3.769805 1.992222 4.082006 9.654122 1.934946 39 H 5.247356 3.538599 4.824861 11.464480 2.713654 40 H 7.577933 5.923274 5.389229 15.027888 4.725701 41 H 7.554947 5.217158 5.567858 13.930185 4.711450 42 H 6.376057 3.227751 2.152911 12.899023 3.925112 43 H 3.356780 7.350627 8.733172 7.730562 5.807943 44 H 7.162076 2.101104 2.150446 12.003034 4.923933 45 H 4.091011 8.431519 10.132257 5.633758 7.126291 46 H 2.472871 5.647890 7.818921 5.649816 4.745261 47 H 5.836528 9.803151 11.670676 3.492224 8.900456 48 H 4.856597 7.561678 9.750180 3.492464 7.155074 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900957 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836900 4.492094 17 C 3.567525 3.638141 1.394850 3.628831 4.912949 18 C 3.672840 4.412566 5.890418 4.293328 2.217687 19 C 4.447603 4.387824 2.448954 4.860077 5.831908 20 C 4.745062 4.797680 2.438531 4.689771 6.168927 21 C 4.829894 2.528359 3.456517 6.032865 5.414469 22 C 3.915445 4.551722 6.182258 4.770523 2.436298 23 C 5.075602 5.073072 2.792453 5.193307 6.529551 24 C 4.941178 5.524721 7.021459 5.352913 3.586028 25 C 5.612395 3.475239 4.082853 6.531306 6.171835 26 C 6.160097 6.704160 8.326895 6.588548 4.722484 27 C 5.226346 5.711776 7.009532 5.442719 4.126751 28 C 7.354069 7.818010 9.424768 7.674226 5.972524 29 C 6.587745 6.982275 8.278087 6.710619 5.511433 30 C 7.538602 7.939865 9.404343 7.728052 6.302940 31 C 8.919310 9.263566 10.706111 9.042056 7.720027 32 H 1.093349 2.820123 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184545 2.624786 34 H 2.746592 1.088989 2.863067 4.224716 3.073242 35 H 2.167667 4.191980 3.541145 1.090550 2.755886 36 H 2.171105 4.245464 2.704031 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726261 38 H 3.224551 2.424404 2.713396 3.781110 3.754937 39 H 3.755490 3.879916 2.130492 3.635163 4.939396 40 H 5.160321 5.068084 3.424301 5.640294 6.474511 41 H 5.626247 5.705577 3.422498 5.392873 7.024640 42 H 4.988222 2.864108 3.753014 6.272143 5.569773 43 H 4.950271 5.422298 7.181835 5.813746 3.495925 44 H 6.467464 4.458351 4.880813 7.254572 7.021088 45 H 6.338471 6.921617 8.607570 6.861584 4.845855 46 H 4.583639 5.064704 6.148595 4.728585 3.726979 47 H 8.289276 8.743633 10.415968 8.629972 6.865998 48 H 7.055001 7.381867 8.513958 7.065309 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796947 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513228 4.145806 6.840027 4.232418 4.778897 22 C 6.655882 7.280913 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900956 7.770101 1.475710 9.254444 9.142930 25 C 4.685393 4.171407 7.312130 5.296744 4.834344 26 C 9.124469 9.134622 2.509989 10.489722 10.501860 27 C 8.074397 7.529734 2.484105 9.380803 8.907815 28 C 10.313886 10.123487 3.780463 11.671814 11.503571 29 C 9.393262 8.695331 3.763726 10.681437 10.061745 30 C 10.435619 9.928697 4.269673 11.760280 11.305885 31 C 11.783394 11.148097 5.704806 13.093031 12.514813 32 H 2.751404 3.851860 4.310039 3.981759 4.822123 33 H 4.138311 4.472213 3.620795 5.461272 5.724147 34 H 2.923601 4.159669 4.700316 4.202386 5.157166 35 H 4.563393 3.834227 4.110423 5.585224 4.990105 36 H 3.374219 3.007339 5.356603 4.161298 3.855833 37 H 4.556248 4.632456 4.321518 5.524836 5.586077 38 H 3.997422 2.871704 4.913510 5.045310 4.186122 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414559 4.632645 7.091785 4.060822 5.146079 43 H 7.573217 8.317972 2.212404 8.918444 9.575403 44 H 5.569855 4.710415 8.037828 6.064804 5.264553 45 H 9.262245 9.535612 2.740300 10.628132 10.875712 46 H 7.297611 6.559051 2.673466 8.561840 7.928763 47 H 11.253148 11.158435 4.654718 12.618738 12.536239 48 H 9.718678 8.766108 4.630886 10.952994 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793282 8.844619 0.000000 24 C 7.844286 2.537823 9.783694 0.000000 25 C 2.091393 7.716396 5.337619 8.016555 0.000000 26 C 8.970028 3.031381 11.090905 1.400558 9.219902 27 C 7.913427 3.763510 9.722085 1.400302 7.723918 28 C 10.000726 4.411474 12.189546 2.421720 10.039196 29 C 9.061429 4.946472 10.952488 2.422072 8.679450 30 C 10.042824 5.207785 12.128152 2.794146 9.795066 31 C 11.274952 6.618958 13.399870 4.229301 10.875825 32 H 4.832793 4.220994 4.847028 5.694017 5.970494 33 H 3.238776 3.841964 6.110401 4.619001 3.884618 34 H 2.644442 4.520559 5.145937 5.959104 4.136297 35 H 6.343655 4.880914 5.734596 4.919102 6.513713 36 H 6.019738 5.791720 4.337014 6.413603 6.495821 37 H 6.910560 4.656828 5.955430 5.393368 7.551927 38 H 3.704338 5.656437 5.086936 5.589522 3.183997 39 H 4.594721 7.261951 3.369083 7.390194 4.181243 40 H 4.723384 8.516574 2.161418 9.974069 6.027763 41 H 5.582933 9.420942 2.144300 9.812207 5.307590 42 H 1.080323 6.936737 4.875459 8.215113 3.150750 43 H 7.627759 1.079889 9.814906 2.942621 8.521021 44 H 3.135670 8.553283 5.900998 8.606385 1.080418 45 H 9.185518 2.744352 11.344477 2.162237 9.660158 46 H 7.223604 4.025706 8.807935 2.146646 6.914895 47 H 10.900826 5.074526 13.184994 3.404342 11.001734 48 H 9.328866 5.884770 11.093796 3.405026 8.709000 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149696 8.073704 7.528166 8.391181 33 H 5.758969 4.830420 6.833898 6.069162 6.967558 34 H 7.025216 6.364598 8.232650 7.674793 8.519456 35 H 6.212837 4.763121 7.164317 5.943711 7.049511 36 H 7.669934 6.423749 8.739152 7.662488 8.737040 37 H 6.492252 5.654919 7.606773 6.901533 7.786405 38 H 6.949012 5.179071 7.790950 6.255624 7.490784 39 H 8.783239 6.971787 9.664343 8.044711 9.337183 40 H 11.151323 10.208005 12.382150 11.535902 12.559324 41 H 11.193957 9.449618 12.122892 10.524912 11.819771 42 H 9.272515 8.450218 10.385364 9.655801 10.560128 43 H 2.929260 4.299323 4.257654 5.299985 5.282685 44 H 9.813514 8.163190 10.525541 8.999645 10.154538 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282026 3.310859 0.000000 34 H 9.883810 2.593221 1.778188 0.000000 35 H 8.298851 3.058448 4.284847 4.731614 0.000000 36 H 10.024772 2.492395 4.744208 4.530222 1.775857 37 H 9.105284 2.474203 4.898338 4.856635 1.774408 38 H 8.657902 4.034870 2.573318 3.479222 3.482200 39 H 10.487603 4.308070 4.508500 4.616917 3.521159 40 H 13.918793 4.511528 6.141416 4.677858 6.460470 41 H 12.965129 5.798273 6.571216 6.156890 5.546325 42 H 11.840473 4.756650 3.631758 2.540476 6.742611 43 H 6.622559 5.156266 4.672212 5.294771 5.939019 44 H 11.140152 6.907513 4.774928 5.187968 7.120482 45 H 4.583585 6.827924 6.013210 7.077874 6.644978 46 H 4.597192 5.590511 4.285605 5.829689 3.961823 47 H 2.675919 8.947393 7.748285 9.090552 8.164305 48 H 2.675822 8.060444 6.520057 8.177878 6.189106 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816084 0.000000 39 H 3.154546 4.693003 2.392693 0.000000 40 H 4.968649 6.177929 6.022877 4.948371 0.000000 41 H 4.521340 6.287873 4.732911 2.493789 4.298143 42 H 6.245749 7.042994 4.521808 5.253131 4.320203 43 H 6.830252 5.623401 6.644920 8.319746 9.356408 44 H 7.183595 8.308030 3.707795 4.555678 6.826780 45 H 7.949635 6.654780 7.500721 9.294888 11.201956 46 H 5.632619 5.100852 4.220624 5.945021 9.441355 47 H 9.706936 8.492587 8.837150 10.725140 13.291804 48 H 7.933093 7.349382 6.311186 8.010017 11.864749 41 42 43 44 45 41 H 0.000000 42 H 6.040877 0.000000 43 H 10.464141 7.607850 0.000000 44 H 5.538058 4.166698 9.360895 0.000000 45 H 11.637428 9.366130 2.295030 10.335512 0.000000 46 H 8.426568 7.829657 4.766112 7.324046 4.295010 47 H 13.175871 11.238857 4.714304 11.498358 2.454711 48 H 10.460503 10.016781 6.315916 8.905998 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559408878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138263864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3243 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 263 161. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003566 -0.000002328 2 9 0.000000385 -0.000002282 -0.000000393 3 9 -0.000000323 0.000002065 0.000000514 4 8 -0.000000240 0.000001639 0.000000645 5 7 0.000000285 -0.000000953 0.000003267 6 7 0.000000090 -0.000000364 -0.000001692 7 7 -0.000000109 0.000000489 0.000004205 8 7 0.000000267 -0.000000655 0.000005885 9 7 -0.000000369 0.000002036 -0.000000616 10 6 -0.000000019 0.000000197 0.000000163 11 6 0.000000030 -0.000000407 -0.000001785 12 6 0.000000236 -0.000001310 0.000001567 13 6 -0.000000131 0.000000681 0.000000210 14 6 -0.000000266 0.000001167 -0.000003147 15 6 0.000000147 -0.000001282 -0.000001882 16 6 0.000000031 -0.000000580 -0.000000005 17 6 -0.000000412 0.000002414 0.000000633 18 6 0.000000209 -0.000001581 -0.000001868 19 6 0.000000103 -0.000000126 0.000000117 20 6 -0.000000505 0.000002918 0.000000707 21 6 0.000000439 -0.000001668 0.000004292 22 6 0.000000543 -0.000003318 -0.000002200 23 6 -0.000000329 0.000001628 0.000000357 24 6 0.000000117 -0.000000808 -0.000001589 25 6 0.000000024 0.000000600 0.000005679 26 6 0.000000267 -0.000001826 -0.000002077 27 6 -0.000000164 0.000000883 -0.000000872 28 6 0.000000168 -0.000001099 -0.000001723 29 6 -0.000000359 0.000001616 -0.000000636 30 6 -0.000000176 0.000000656 -0.000001113 31 6 -0.000000222 0.000001292 -0.000000799 32 1 0.000000216 -0.000001394 -0.000002214 33 1 0.000000308 -0.000001531 0.000001660 34 1 0.000000495 -0.000002620 0.000001100 35 1 -0.000000445 0.000002209 -0.000002773 36 1 -0.000000371 0.000001789 -0.000003089 37 1 -0.000000237 0.000000716 -0.000004508 38 1 -0.000000313 0.000001842 0.000001955 39 1 -0.000000585 0.000003424 0.000000819 40 1 0.000000188 -0.000001166 -0.000000175 41 1 -0.000000747 0.000004290 0.000000974 42 1 0.000000624 -0.000002875 0.000003836 43 1 0.000000734 -0.000004449 -0.000002379 44 1 -0.000000145 0.000001671 0.000006700 45 1 0.000000500 -0.000003117 -0.000002699 46 1 -0.000000291 0.000001642 -0.000000488 47 1 0.000000291 -0.000001840 -0.000002210 48 1 -0.000000515 0.000002952 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001846 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 0.000000077 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= 1.36D-12 DEPred=-2.95D-12 R=-4.63D-01 Trust test=-4.63D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.11525365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00001 -0.00001 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00001 -0.00001 1.35526 D8 3.03749 0.00000 0.00000 0.00000 0.00000 3.03750 D9 0.00976 0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00001 0.00001 -1.02779 D11 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D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 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 0.000022 0.000004 NO Predicted change in Energy=-1.666925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700336 2.596317 2 9 0 -3.549654 -1.001954 1.765932 3 9 0 -6.991705 -0.957322 -1.399690 4 8 0 -0.814812 0.237145 -1.265061 5 7 0 -2.120072 2.019272 0.700896 6 7 0 1.556014 -1.052334 0.249753 7 7 0 -1.849498 2.725916 -0.421317 8 7 0 -3.659666 3.572217 0.623174 9 7 0 8.633954 0.988865 -1.670924 10 6 0 -1.514319 -0.222096 -0.134175 11 6 0 -0.878587 -1.580410 0.289262 12 6 0 -1.368032 0.817722 1.004592 13 6 0 -2.998792 -0.433059 -0.467715 14 6 0 -0.819073 -2.561704 -0.885889 15 6 0 0.489744 -1.407772 0.897999 16 6 0 -3.943012 -0.807245 0.486972 17 6 0 -3.470924 -0.246553 -1.766912 18 6 0 2.659364 -0.983882 1.074634 19 6 0 -5.286039 -0.989743 0.207548 20 6 0 -4.810023 -0.418975 -2.100406 21 6 0 -3.204806 2.529837 1.300434 22 6 0 2.418024 -1.299706 2.383127 23 6 0 -5.695243 -0.787673 -1.101117 24 6 0 3.954483 -0.573918 0.498167 25 6 0 -2.799870 3.644688 -0.422081 26 6 0 5.152627 -0.726731 1.207154 27 6 0 3.991130 -0.017070 -0.786132 28 6 0 6.358179 -0.324413 0.655391 29 6 0 5.191258 0.386750 -1.349518 30 6 0 6.380392 0.235415 -0.627533 31 6 0 7.626675 0.651810 -1.204650 32 1 0 -1.529855 -1.997165 1.062294 33 1 0 -0.314005 1.082016 1.108753 34 1 0 -1.736500 0.429519 1.952974 35 1 0 -0.160772 -2.178966 -1.666564 36 1 0 -1.815349 -2.714756 -1.307432 37 1 0 -0.436327 -3.526780 -0.545854 38 1 0 -1.013348 1.183811 -1.365624 39 1 0 -2.758274 0.035162 -2.532156 40 1 0 -5.982872 -1.277109 0.984417 41 1 0 -5.163868 -0.271754 -3.113451 42 1 0 -3.614320 2.120788 2.212615 43 1 0 3.102977 -1.306486 3.217965 44 1 0 -2.867297 4.390593 -1.200786 45 1 0 5.153022 -1.174178 2.194769 46 1 0 3.064947 0.097371 -1.336550 47 1 0 7.281084 -0.447537 1.210417 48 1 0 5.211001 0.819545 -2.343246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599520 4.266339 6.292765 0.000000 5 N 5.073845 3.507964 6.083205 2.957139 0.000000 6 N 2.560102 5.326273 8.705928 3.094872 4.811643 7 N 5.960396 4.644524 6.400449 2.824263 1.353484 8 N 7.159521 4.716040 5.975883 4.772979 2.188156 9 N 9.347887 12.814665 15.748728 9.487306 11.060577 10 C 3.850958 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106407 6.372677 2.392383 3.829940 12 C 3.663091 2.941145 6.368441 2.407166 1.449661 13 C 5.014995 2.369867 4.133616 2.419650 2.855124 14 C 3.920802 4.113520 6.398392 2.824419 5.019544 15 C 1.744963 4.151473 7.839283 3.014374 4.312148 16 C 5.234455 1.352176 3.588390 3.734436 3.370174 17 C 6.251623 3.613560 3.610532 2.746043 3.612318 18 C 2.534284 6.247409 9.963238 4.362909 5.656998 19 C 6.542918 2.333184 2.343834 4.864741 4.395556 20 C 7.400460 4.108158 2.353839 4.134006 4.585649 21 C 5.943252 3.578988 5.813049 4.189305 1.340436 22 C 1.715500 6.006893 10.147410 5.111009 5.868546 23 C 7.498076 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622501 11.116110 5.149075 6.608022 25 C 7.097789 5.190458 6.301245 4.032669 2.089301 26 C 4.705410 8.724544 12.423107 6.530790 7.790313 27 C 4.969008 8.021624 11.040072 4.836431 6.610956 28 C 6.079410 9.992874 13.521958 7.446830 8.796345 29 C 6.287236 9.382860 12.256983 6.008526 7.766909 30 C 6.759308 10.289099 13.447372 7.223392 8.786624 31 C 8.190311 11.682022 14.707970 8.451881 10.024976 32 H 2.775149 2.359055 6.080662 3.304544 4.075626 33 H 3.334013 3.904387 7.419088 2.568971 2.075254 34 H 3.346771 2.317677 6.385989 3.352949 2.059646 35 H 4.388140 4.965068 6.944442 2.535067 5.202780 36 H 4.787430 3.922636 5.467335 3.117145 5.151433 37 H 3.827408 4.627300 7.092541 3.850668 5.928582 38 H 5.212769 4.584437 6.350305 0.972474 2.488642 39 H 6.458875 4.491709 4.493266 2.328814 3.846638 40 H 6.949299 2.570413 2.608443 5.836263 5.086033 41 H 8.353302 5.191075 2.597685 4.752875 5.390987 42 H 5.823637 3.155190 5.824966 4.845574 2.127998 43 H 2.452358 6.816057 11.106181 6.150560 6.684052 44 H 8.043700 6.192462 6.756515 4.633353 3.130160 45 H 4.439004 8.714937 12.667342 7.041115 8.082554 46 H 4.898491 7.388292 10.112003 3.882934 5.893158 47 H 6.779919 10.859137 14.518438 8.493545 9.732754 48 H 7.108312 9.846435 12.367440 6.149153 8.028124 6 7 8 9 10 6 N 0.000000 7 N 5.130597 0.000000 8 N 6.980633 2.254749 0.000000 9 N 7.612669 10.699610 12.769874 0.000000 10 C 3.203692 2.980868 4.424127 10.335158 0.000000 11 C 2.491527 4.471245 5.864764 10.046489 1.558355 12 C 3.552034 2.430273 3.603374 10.355067 1.549004 13 C 4.652367 3.361868 4.203454 11.780933 1.536039 14 C 3.034619 5.407081 6.926126 10.128304 2.553861 15 C 1.297494 4.929506 6.487944 8.869690 2.547053 16 C 5.509594 4.206069 4.390731 12.886528 2.574252 17 C 5.475978 3.643517 4.509005 12.168137 2.548477 18 C 1.379310 6.027463 7.803332 6.864805 4.411481 19 C 6.842470 5.100138 4.860999 14.184843 3.864185 20 C 6.815484 4.634046 4.966972 13.524311 3.842719 21 C 6.049900 2.199939 1.323682 12.302838 3.533975 22 C 2.314203 6.502483 7.985699 7.765995 4.791803 23 C 7.380761 5.253303 5.111300 14.450144 4.328392 24 C 2.458302 6.739478 8.670717 5.389313 5.516470 25 C 6.441049 1.321873 1.355381 11.804463 4.085040 26 C 3.736075 7.975114 9.822346 4.831795 6.819237 27 C 2.841587 6.462972 8.567602 4.832244 5.547707 28 C 4.873931 8.822119 10.749046 3.509358 7.912656 29 C 4.224172 7.476998 9.611325 3.509701 6.841968 30 C 5.069768 8.600942 10.653697 2.595168 7.923332 31 C 6.470883 9.732081 11.800475 1.160012 9.244859 32 H 3.327989 4.960924 5.978874 10.940286 2.140712 33 H 2.964844 2.720527 4.198850 9.370232 2.164794 34 H 3.992180 3.305066 3.917076 10.999629 2.197761 35 H 2.808723 5.334820 7.110644 9.347855 2.830132 36 H 4.068729 5.512466 6.830430 11.092199 2.771373 37 H 3.274950 6.411613 7.883673 10.194451 3.500355 38 H 3.769802 1.992223 4.082009 9.654100 1.934946 39 H 5.247356 3.538597 4.824869 11.464473 2.713654 40 H 7.577932 5.923265 5.389224 15.027877 4.725702 41 H 7.554950 5.217151 5.567863 13.930182 4.711450 42 H 6.376040 3.227750 2.152911 12.898967 3.925115 43 H 3.356780 7.350623 8.733156 7.730562 5.807940 44 H 7.162067 2.101104 2.150446 12.002982 4.923932 45 H 4.091015 8.431485 10.132209 5.633758 7.126281 46 H 2.472865 5.647891 7.818919 5.649815 4.745255 47 H 5.836530 9.803107 11.670617 3.492225 8.900443 48 H 4.856594 7.561661 9.750158 3.492463 7.155064 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528146 0.000000 14 C 1.532142 3.910984 3.075252 0.000000 15 C 1.507546 2.900952 3.871063 2.495359 0.000000 16 C 3.166634 3.088522 1.393913 3.836909 4.492093 17 C 3.567526 3.638141 1.394850 3.628835 4.912950 18 C 3.672839 4.412551 5.890414 4.293331 2.217686 19 C 4.447606 4.387823 2.448954 4.860088 5.831907 20 C 4.745064 4.797680 2.438531 4.689778 6.168929 21 C 4.829896 2.528359 3.456522 6.032870 5.414464 22 C 3.915445 4.551712 6.182255 4.770524 2.436298 23 C 5.075605 5.073072 2.792453 5.193318 6.529552 24 C 4.941178 5.524699 7.021454 5.352919 3.586028 25 C 5.612396 3.475239 4.082851 6.531307 6.171833 26 C 6.160100 6.704130 8.326888 6.588562 4.722486 27 C 5.226342 5.711759 7.009525 5.442716 4.126749 28 C 7.354071 7.817977 9.424760 7.674240 5.972526 29 C 6.587741 6.982253 8.278079 6.710619 5.511432 30 C 7.538601 7.939836 9.404334 7.728060 6.302939 31 C 8.919309 9.263533 10.706100 9.042065 7.720026 32 H 1.093349 2.820125 2.635362 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184541 2.624781 34 H 2.746592 1.088989 2.863068 4.224717 3.073235 35 H 2.167667 4.191979 3.541156 1.090550 2.755883 36 H 2.171105 4.245463 2.704035 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092470 2.726264 38 H 3.224550 2.424406 2.713393 3.781107 3.754940 39 H 3.755489 3.879917 2.130492 3.635163 4.939397 40 H 5.160325 5.068083 3.424301 5.640306 6.474511 41 H 5.626249 5.705577 3.422498 5.392880 7.024643 42 H 4.988225 2.864107 3.753023 6.272150 5.569766 43 H 4.950271 5.422288 7.181831 5.813748 3.495924 44 H 6.467464 4.458351 4.880810 7.254572 7.021087 45 H 6.338477 6.921585 8.607564 6.861603 4.845858 46 H 4.583631 5.064698 6.148591 4.728571 3.726975 47 H 8.289280 8.743596 10.415959 8.629991 6.866001 48 H 7.054996 7.381850 8.513950 7.065304 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630831 6.796946 0.000000 19 C 1.383873 2.783067 7.992578 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513230 4.145813 6.840007 4.232419 4.778904 22 C 6.655877 7.280911 1.367531 8.011355 8.551165 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900949 7.770099 1.475710 9.254438 9.142929 25 C 4.685388 4.171407 7.312117 5.296736 4.834340 26 C 9.124461 9.134619 2.509990 10.489716 10.501859 27 C 8.074390 7.529731 2.484105 9.380797 8.907813 28 C 10.313876 10.123483 3.780463 11.671806 11.503569 29 C 9.393253 8.695326 3.763726 10.681430 10.061741 30 C 10.435609 9.928691 4.269673 11.760271 11.305882 31 C 11.783382 11.148090 5.704806 13.093021 12.514808 32 H 2.751406 3.851857 4.310040 3.981760 4.822122 33 H 4.138311 4.472213 3.620776 5.461271 5.724147 34 H 2.923601 4.159670 4.700298 4.202385 5.157167 35 H 4.563406 3.834240 4.110421 5.585240 4.990122 36 H 3.374231 3.007338 5.356605 4.161313 3.855839 37 H 4.556253 4.632457 4.321529 5.524842 5.586081 38 H 3.997418 2.871699 4.913508 5.045305 4.186116 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647679 1.082442 3.410000 41 H 3.839309 2.163299 8.902255 3.399921 1.083117 42 H 3.414566 4.632656 7.091762 4.060830 5.146090 43 H 7.573211 8.317971 2.212405 8.918438 9.575401 44 H 5.569849 4.710412 8.037817 6.064794 5.264546 45 H 9.262238 9.535610 2.740301 10.628126 10.875713 46 H 7.297606 6.559048 2.673466 8.561835 7.928760 47 H 11.253138 11.158431 4.654719 12.618729 12.536237 48 H 9.718670 8.766102 4.630886 10.952987 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888675 0.000000 23 C 4.793286 8.844616 0.000000 24 C 7.844256 2.537824 9.783692 0.000000 25 C 2.091393 7.716388 5.337612 8.016532 0.000000 26 C 8.969984 3.031380 11.090902 1.400558 9.219865 27 C 7.913406 3.763512 9.722081 1.400302 7.723903 28 C 10.000676 4.411473 12.189542 2.421720 10.039152 29 C 9.061400 4.946473 10.952483 2.422072 8.679425 30 C 10.042781 5.207785 12.128147 2.794146 9.795027 31 C 11.274903 6.618958 13.399864 4.229301 10.875780 32 H 4.832796 4.220994 4.847028 5.694017 5.970495 33 H 3.238775 3.841954 6.110400 4.618974 3.884620 34 H 2.644441 4.520545 5.145937 5.959081 4.136297 35 H 6.343661 4.880910 5.734614 4.919102 6.513717 36 H 6.019744 5.791721 4.337026 6.413606 6.495819 37 H 6.910562 4.656835 5.955437 5.393384 7.551928 38 H 3.704340 5.656439 5.086930 5.589514 3.183999 39 H 4.594729 7.261952 3.369083 7.390193 4.181246 40 H 4.723383 8.516569 2.161418 9.974064 6.027754 41 H 5.582940 9.420942 2.144300 9.812208 5.307587 42 H 1.080323 6.936716 4.875469 8.215081 3.150750 43 H 7.627741 1.079889 9.814902 2.942622 8.521013 44 H 3.135670 8.553278 5.900987 8.606364 1.080418 45 H 9.185470 2.744348 11.344475 2.162237 9.660118 46 H 7.223599 4.025709 8.807932 2.146646 6.914896 47 H 10.900769 5.074524 13.184990 3.404342 11.001682 48 H 9.328843 5.884772 11.093791 3.405026 8.708982 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435156 32 H 6.803715 6.149693 8.073707 7.528163 8.391181 33 H 5.758932 4.830400 6.833858 6.069136 6.967522 34 H 7.025185 6.364581 8.232617 7.674771 8.519426 35 H 6.212845 4.763113 7.164326 5.943706 7.049514 36 H 7.669946 6.423742 8.739163 7.662483 8.737044 37 H 6.492281 5.654925 7.606804 6.901544 7.786427 38 H 6.948999 5.179065 7.790934 6.255613 7.490769 39 H 8.783238 6.971785 9.664340 8.044707 9.337179 40 H 11.151316 10.207999 12.382142 11.535894 12.559315 41 H 11.193958 9.449617 12.122893 10.524910 11.819770 42 H 9.272468 8.450195 10.385312 9.655769 10.560082 43 H 2.929257 4.299327 4.257652 5.299988 5.282685 44 H 9.813478 8.163177 10.525497 8.999622 10.154500 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.281987 3.310861 0.000000 34 H 9.883778 2.593223 1.778188 0.000000 35 H 8.298855 3.058448 4.284841 4.731613 0.000000 36 H 10.024777 2.492398 4.744203 4.530224 1.775857 37 H 9.105308 2.474200 4.898335 4.856634 1.774408 38 H 8.657883 4.034869 2.573322 3.479223 3.482200 39 H 10.487598 4.308067 4.508501 4.616917 3.521169 40 H 13.918783 4.511531 6.141415 4.677858 6.460487 41 H 12.965127 5.798271 6.571216 6.156890 5.546342 42 H 11.840421 4.756655 3.631754 2.540474 6.742618 43 H 6.622560 5.156266 4.672203 5.294757 5.939015 44 H 11.140106 6.907513 4.774930 5.187968 7.120487 45 H 4.583584 6.827931 6.013171 7.077841 6.644991 46 H 4.597191 5.590504 4.285598 5.829682 3.961803 47 H 2.675919 8.947398 7.748241 9.090514 8.164318 48 H 2.675821 8.060440 6.520037 8.177860 6.189096 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980631 4.816082 0.000000 39 H 3.154538 4.693002 2.392689 0.000000 40 H 4.968667 6.177937 6.022872 4.948371 0.000000 41 H 4.521344 6.287877 4.732906 2.493789 4.298142 42 H 6.245760 7.042998 4.521811 5.253142 4.320209 43 H 6.830254 5.623407 6.644922 8.319746 9.356401 44 H 7.183590 8.308030 3.707796 4.555679 6.826768 45 H 7.949653 6.654816 7.500708 9.294888 11.201950 46 H 5.632601 5.100843 4.220626 5.945019 9.441351 47 H 9.706953 8.492624 8.837131 10.725137 13.291794 48 H 7.933082 7.349386 6.311177 8.010012 11.864741 41 42 43 44 45 41 H 0.000000 42 H 6.040889 0.000000 43 H 10.464140 7.607826 0.000000 44 H 5.538051 4.166697 9.360889 0.000000 45 H 11.637431 9.366078 2.295021 10.335473 0.000000 46 H 8.426567 7.829649 4.766117 7.324050 4.295010 47 H 13.175871 11.238796 4.714301 11.498306 2.454711 48 H 10.460500 10.016756 6.315920 8.905981 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8568198067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8147052995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000600 -0.000003509 -0.000002364 2 9 0.000000463 -0.000002358 -0.000000277 3 9 -0.000000424 0.000002028 0.000000446 4 8 -0.000000520 0.000001786 0.000000595 5 7 -0.000000007 -0.000000729 0.000003468 6 7 -0.000000170 -0.000000595 -0.000001572 7 7 0.000000054 0.000000650 0.000004157 8 7 0.000000343 -0.000000946 0.000005713 9 7 -0.000000326 0.000001851 -0.000000611 10 6 0.000000057 0.000000112 0.000000173 11 6 0.000000047 -0.000000385 -0.000001815 12 6 0.000000327 -0.000001430 0.000001474 13 6 -0.000000062 0.000000674 0.000000458 14 6 -0.000000307 0.000001235 -0.000003061 15 6 0.000000228 -0.000001153 -0.000002026 16 6 0.000000287 -0.000000483 -0.000000226 17 6 -0.000000467 0.000002505 0.000000543 18 6 0.000000423 -0.000001404 -0.000001638 19 6 -0.000000238 -0.000000178 -0.000000175 20 6 -0.000000464 0.000002922 0.000000669 21 6 0.000000347 -0.000001703 0.000004358 22 6 0.000000519 -0.000003357 -0.000002275 23 6 -0.000000139 0.000001575 0.000000677 24 6 0.000000062 -0.000000890 -0.000001628 25 6 0.000000117 0.000000648 0.000005651 26 6 0.000000258 -0.000001759 -0.000002147 27 6 -0.000000162 0.000000928 -0.000000773 28 6 0.000000168 -0.000001009 -0.000002215 29 6 -0.000000045 0.000001641 -0.000000474 30 6 -0.000000047 0.000000551 -0.000001013 31 6 -0.000000498 0.000001433 -0.000000753 32 1 0.000000161 -0.000001477 -0.000002149 33 1 0.000000296 -0.000001462 0.000001635 34 1 0.000000453 -0.000002578 0.000001127 35 1 -0.000000479 0.000002204 -0.000002757 36 1 -0.000000427 0.000001745 -0.000003137 37 1 -0.000000199 0.000000688 -0.000004545 38 1 -0.000000181 0.000001830 0.000001934 39 1 -0.000000585 0.000003467 0.000000807 40 1 0.000000266 -0.000001191 -0.000000158 41 1 -0.000000718 0.000004308 0.000001004 42 1 0.000000561 -0.000002951 0.000003847 43 1 0.000000755 -0.000004470 -0.000002366 44 1 -0.000000166 0.000001658 0.000006721 45 1 0.000000491 -0.000003192 -0.000002624 46 1 -0.000000355 0.000001730 -0.000000479 47 1 0.000000245 -0.000001935 -0.000002229 48 1 -0.000000544 0.000002976 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006721 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000101 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.73D-11 DEPred=-1.67D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.73789796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 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 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.485783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700311 2.596326 2 9 0 -3.549664 -1.001928 1.765938 3 9 0 -6.991694 -0.957391 -1.399708 4 8 0 -0.814821 0.237153 -1.265061 5 7 0 -2.120089 2.019285 0.700888 6 7 0 1.556014 -1.052319 0.249759 7 7 0 -1.849504 2.725931 -0.421322 8 7 0 -3.659667 3.572242 0.623166 9 7 0 8.633966 0.988827 -1.670935 10 6 0 -1.514325 -0.222086 -0.134172 11 6 0 -0.878588 -1.580395 0.289274 12 6 0 -1.368046 0.817738 1.004590 13 6 0 -2.998795 -0.433061 -0.467714 14 6 0 -0.819074 -2.561697 -0.885870 15 6 0 0.489744 -1.407751 0.898007 16 6 0 -3.943016 -0.807241 0.486973 17 6 0 -3.470921 -0.246582 -1.766918 18 6 0 2.659366 -0.983868 1.074639 19 6 0 -5.286041 -0.989759 0.207543 20 6 0 -4.810014 -0.419028 -2.100417 21 6 0 -3.204820 2.529857 1.300424 22 6 0 2.418029 -1.299690 2.383131 23 6 0 -5.695237 -0.787719 -1.101127 24 6 0 3.954486 -0.573912 0.498168 25 6 0 -2.799867 3.644711 -0.422086 26 6 0 5.152639 -0.726807 1.207120 27 6 0 3.991124 -0.016988 -0.786098 28 6 0 6.358194 -0.324499 0.655355 29 6 0 5.191254 0.386824 -1.349486 30 6 0 6.380398 0.235405 -0.627535 31 6 0 7.626685 0.651787 -1.204656 32 1 0 -1.529853 -1.997146 1.062311 33 1 0 -0.314020 1.082038 1.108755 34 1 0 -1.736517 0.429538 1.952971 35 1 0 -0.160788 -2.178956 -1.666555 36 1 0 -1.815353 -2.714767 -1.307401 37 1 0 -0.436311 -3.526766 -0.545833 38 1 0 -1.013350 1.183821 -1.365622 39 1 0 -2.758268 0.035126 -2.532162 40 1 0 -5.982873 -1.277120 0.984415 41 1 0 -5.163855 -0.271831 -3.113468 42 1 0 -3.614341 2.120807 2.212602 43 1 0 3.102984 -1.306469 3.217968 44 1 0 -2.867286 4.390621 -1.200787 45 1 0 5.153039 -1.174317 2.194708 46 1 0 3.064933 0.097518 -1.336490 47 1 0 7.281106 -0.447689 1.210353 48 1 0 5.210991 0.819679 -2.343188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447684 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599525 4.266339 6.292760 0.000000 5 N 5.073853 3.507955 6.083227 2.957140 0.000000 6 N 2.560102 5.326283 8.705922 3.094880 4.811653 7 N 5.960398 4.644522 6.400486 2.824266 1.353484 8 N 7.159529 4.716043 5.975952 4.772983 2.188154 9 N 9.347886 12.814681 15.748734 9.487325 11.060610 10 C 3.850961 2.891570 5.669553 1.406811 2.467391 11 C 2.834394 3.106414 6.372666 2.392385 3.829941 12 C 3.663099 2.941138 6.368450 2.407167 1.449661 13 C 5.014997 2.369867 4.133616 2.419647 2.855128 14 C 3.920800 4.113525 6.398364 2.824423 5.019546 15 C 1.744964 4.151484 7.839276 3.014377 4.312153 16 C 5.234461 1.352177 3.588391 3.734433 3.370174 17 C 6.251620 3.613561 3.610532 2.746038 3.612335 18 C 2.534283 6.247422 9.963236 4.362919 5.657014 19 C 6.542922 2.333184 2.343834 4.864738 4.395564 20 C 7.400455 4.108158 2.353839 4.134000 4.585671 21 C 5.943263 3.578984 5.813092 4.189308 1.340436 22 C 1.715501 6.006908 10.147410 5.111019 5.868565 23 C 7.498074 3.587399 1.341171 4.989559 4.889603 24 C 3.981523 7.622513 11.116108 5.149087 6.608043 25 C 7.097793 5.190463 6.301310 4.032675 2.089301 26 C 4.705411 8.724566 12.423106 6.530810 7.790370 27 C 4.969005 8.021626 11.040071 4.836435 6.610935 28 C 6.079411 9.992895 13.521958 7.446851 8.796401 29 C 6.287234 9.382865 12.256985 6.008533 7.766897 30 C 6.759306 10.289113 13.447374 7.223408 8.786650 31 C 8.190310 11.682037 14.707974 8.451899 10.025006 32 H 2.775146 2.359065 6.080653 3.304546 4.075626 33 H 3.334020 3.904382 7.419097 2.568976 2.075253 34 H 3.346783 2.317667 6.385995 3.352949 2.059645 35 H 4.388147 4.965067 6.944401 2.535062 5.202776 36 H 4.787424 3.922635 5.467303 3.117161 5.151440 37 H 3.827400 4.627317 7.092520 3.850669 5.928584 38 H 5.212768 4.584437 6.350319 0.972474 2.488641 39 H 6.458868 4.491710 4.493266 2.328807 3.846657 40 H 6.949303 2.570411 2.608446 5.836259 5.086037 41 H 8.353294 5.191075 2.597684 4.752869 5.391014 42 H 5.823652 3.155180 5.824998 4.845576 2.127998 43 H 2.452360 6.816074 11.106184 6.150570 6.684072 44 H 8.043703 6.192470 6.756593 4.633361 3.130160 45 H 4.439006 8.714964 12.667338 7.041137 8.082635 46 H 4.898487 7.388284 10.112002 3.882923 5.893094 47 H 6.779920 10.859164 14.518439 8.493570 9.732831 48 H 7.108309 9.846433 12.367444 6.149155 8.028087 6 7 8 9 10 6 N 0.000000 7 N 5.130602 0.000000 8 N 6.980640 2.254748 0.000000 9 N 7.612670 10.699637 12.769901 0.000000 10 C 3.203697 2.980873 4.424136 10.335171 0.000000 11 C 2.491528 4.471249 5.864772 10.046492 1.558355 12 C 3.552043 2.430272 3.603374 10.355093 1.549003 13 C 4.652369 3.361882 4.203478 11.780944 1.536038 14 C 3.034620 5.407088 6.926137 10.128303 2.553861 15 C 1.297493 4.929507 6.487949 8.869690 2.547055 16 C 5.509598 4.206078 4.390753 12.886540 2.574251 17 C 5.475972 3.643549 4.509051 12.168145 2.548476 18 C 1.379310 6.027472 7.803342 6.864805 4.411489 19 C 6.842471 5.100157 4.861038 14.184854 3.864185 20 C 6.815475 4.634085 4.967035 13.524316 3.842717 21 C 6.049911 2.199940 1.323682 12.302870 3.533982 22 C 2.314204 6.502494 7.985712 7.765993 4.791811 23 C 7.380756 5.253335 5.111359 14.450151 4.328391 24 C 2.458302 6.739490 8.670730 5.389313 5.516478 25 C 6.441053 1.321873 1.355381 11.804486 4.085050 26 C 3.736068 7.975164 9.822402 4.831795 6.819253 27 C 2.841597 6.462941 8.567567 4.832244 5.547706 28 C 4.873927 8.822169 10.749101 3.509357 7.912673 29 C 4.224179 7.476977 9.611298 3.509701 6.841970 30 C 5.069769 8.600962 10.653716 2.595168 7.923343 31 C 6.470884 9.732104 11.800497 1.160012 9.244872 32 H 3.327989 4.960927 5.978883 10.940287 2.140712 33 H 2.964858 2.720520 4.198842 9.370263 2.164795 34 H 3.992191 3.305065 3.917076 10.999655 2.197760 35 H 2.808733 5.334818 7.110644 9.347865 2.830124 36 H 4.068734 5.512485 6.830452 11.092206 2.771379 37 H 3.274938 6.411617 7.883686 10.194428 3.500356 38 H 3.769803 1.992225 4.082013 9.654116 1.934947 39 H 5.247347 3.538633 4.824915 11.464478 2.713652 40 H 7.577933 5.923280 5.389258 15.027887 4.725701 41 H 7.554938 5.217197 5.567936 13.930184 4.711448 42 H 6.376053 3.227751 2.152911 12.899003 3.925119 43 H 3.356780 7.350634 8.733171 7.730557 5.807949 44 H 7.162071 2.101104 2.150446 12.003002 4.923945 45 H 4.091002 8.431558 10.132293 5.633759 7.126301 46 H 2.472883 5.647812 7.818837 5.649815 4.745242 47 H 5.836523 9.803177 11.670697 3.492224 8.900464 48 H 4.856604 7.561611 9.750099 3.492463 7.155061 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526793 2.528146 0.000000 14 C 1.532143 3.910984 3.075244 0.000000 15 C 1.507546 2.900956 3.871062 2.495359 0.000000 16 C 3.166634 3.088520 1.393912 3.836903 4.492096 17 C 3.567517 3.638147 1.394851 3.628814 4.912943 18 C 3.672841 4.412566 5.890418 4.293331 2.217687 19 C 4.447603 4.387825 2.448954 4.860075 5.831908 20 C 4.745051 4.797687 2.438530 4.689750 6.168919 21 C 4.829901 2.528360 3.456536 6.032876 5.414471 22 C 3.915445 4.551730 6.182261 4.770521 2.436299 23 C 5.075595 5.073078 2.792453 5.193294 6.529546 24 C 4.941179 5.524717 7.021459 5.352918 3.586028 25 C 5.612404 3.475240 4.082877 6.531320 6.171836 26 C 6.160093 6.704176 8.326898 6.588535 4.722480 27 C 5.226352 5.711745 7.009526 5.442748 4.126753 28 C 7.354067 7.818021 9.424771 7.674217 5.972522 29 C 6.587751 6.982247 8.278082 6.710646 5.511436 30 C 7.538604 7.939857 9.404343 7.728061 6.302940 31 C 8.919312 9.263557 10.706110 9.042066 7.720027 32 H 1.093349 2.820122 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184545 2.624786 34 H 2.746591 1.088989 2.863065 4.224714 3.073242 35 H 2.167667 4.191976 3.541137 1.090550 2.755890 36 H 2.171106 4.245466 2.704032 1.092561 3.447549 37 H 2.163649 4.706024 4.017890 1.092471 2.726258 38 H 3.224551 2.424403 2.713400 3.781112 3.754938 39 H 3.755477 3.879924 2.130492 3.635139 4.939386 40 H 5.160322 5.068083 3.424300 5.640294 6.474511 41 H 5.626233 5.705587 3.422498 5.392846 7.024630 42 H 4.988229 2.864109 3.753030 6.272152 5.569775 43 H 4.950272 5.422307 7.181838 5.813745 3.495926 44 H 6.467475 4.458351 4.880840 7.254589 7.021090 45 H 6.338462 6.921649 8.607575 6.861554 4.845848 46 H 4.583651 5.064650 6.148584 4.728636 3.726984 47 H 8.289271 8.743654 10.415973 8.629954 6.865994 48 H 7.055011 7.381825 8.513950 7.065349 6.144669 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630837 6.796944 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756262 1.390730 8.135826 2.424668 0.000000 21 C 3.513241 4.145843 6.840023 4.232442 4.778943 22 C 6.655886 7.280912 1.367531 8.011362 8.551162 23 C 2.364893 2.384049 8.635498 1.385958 1.384967 24 C 7.900956 7.770098 1.475710 9.254444 9.142926 25 C 4.685409 4.171457 7.312124 5.296773 4.834404 26 C 9.124474 9.134621 2.509988 10.489725 10.501856 27 C 8.074391 7.529730 2.484105 9.380799 8.907811 28 C 10.313890 10.123486 3.780462 11.671817 11.503568 29 C 9.393257 8.695328 3.763726 10.681434 10.061743 30 C 10.435618 9.928696 4.269672 11.760280 11.305883 31 C 11.783393 11.148097 5.704806 13.093031 12.514812 32 H 2.751408 3.851851 4.310039 3.981759 4.822112 33 H 4.138309 4.472220 3.620795 5.461274 5.724155 34 H 2.923596 4.159672 4.700316 4.202386 5.157171 35 H 4.563391 3.834204 4.110432 5.585217 4.990078 36 H 3.374223 3.007324 5.356607 4.161295 3.855812 37 H 4.556258 4.632442 4.321514 5.524840 5.586058 38 H 3.997422 2.871714 4.913511 5.045313 4.186132 39 H 3.350878 1.082974 6.587725 3.866007 2.145302 40 H 2.151569 3.865455 8.647683 1.082442 3.410001 41 H 3.839307 2.163298 8.902248 3.399921 1.083116 42 H 3.414570 4.632675 7.091782 4.060845 5.146118 43 H 7.573221 8.317973 2.212403 8.918447 9.575401 44 H 5.569874 4.710470 8.037821 6.064837 5.264622 45 H 9.262253 9.535610 2.740298 10.628136 10.875707 46 H 7.297600 6.559044 2.673466 8.561832 7.928758 47 H 11.253155 11.158435 4.654717 12.618742 12.536236 48 H 9.718669 8.766105 4.630886 10.952989 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888694 0.000000 23 C 4.793322 8.844617 0.000000 24 C 7.844275 2.537823 9.783692 0.000000 25 C 2.091394 7.716397 5.337668 8.016541 0.000000 26 C 8.970043 3.031384 11.090903 1.400557 9.219915 27 C 7.913381 3.763505 9.722081 1.400302 7.723866 28 C 10.000734 4.411475 12.189545 2.421719 10.039202 29 C 9.061383 4.946468 10.952485 2.422072 8.679396 30 C 10.042805 5.207783 12.128151 2.794146 9.795042 31 C 11.274931 6.618956 13.399870 4.229301 10.875799 32 H 4.832801 4.220993 4.847020 5.694017 5.970504 33 H 3.238771 3.841973 6.110407 4.618997 3.884611 34 H 2.644441 4.520566 5.145940 5.959101 4.136296 35 H 6.343659 4.880919 5.734577 4.919114 6.513720 36 H 6.019755 5.791718 4.337000 6.413609 6.495846 37 H 6.910571 4.656818 5.955421 5.393365 7.551940 38 H 3.704343 5.656443 5.086943 5.589520 3.184005 39 H 4.594758 7.261948 3.369084 7.390189 4.181298 40 H 4.723401 8.516576 2.161419 9.974068 6.027785 41 H 5.582985 9.420937 2.144300 9.812202 5.307663 42 H 1.080323 6.936740 4.875495 8.215104 3.150751 43 H 7.627762 1.079890 9.814906 2.942619 8.521022 44 H 3.135671 8.553284 5.901054 8.606370 1.080418 45 H 9.185557 2.744359 11.344474 2.162236 9.660195 46 H 7.223530 4.025700 8.807930 2.146647 6.914810 47 H 10.900850 5.074528 13.184994 3.404342 11.001756 48 H 9.328799 5.884765 11.093794 3.405026 8.708920 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453944 2.454079 1.435156 32 H 6.803707 6.149701 8.073700 7.528171 8.391182 33 H 5.758989 4.830382 6.833912 6.069128 6.967548 34 H 7.025233 6.364570 8.232662 7.674767 8.519449 35 H 6.212830 4.763159 7.164315 5.943747 7.049527 36 H 7.669923 6.423780 8.739145 7.662518 8.737052 37 H 6.492224 5.654950 7.606752 6.901561 7.786407 38 H 6.949023 5.179049 7.790959 6.255604 7.490780 39 H 8.783235 6.971782 9.664340 8.044707 9.337180 40 H 11.151325 10.208000 12.382152 11.535897 12.559323 41 H 11.193950 9.449615 12.122887 10.524910 11.819768 42 H 9.272531 8.450176 10.385374 9.655758 10.560111 43 H 2.929266 4.299313 4.257656 5.299976 5.282680 44 H 9.813526 8.163135 10.525545 8.999587 10.154511 45 H 1.084249 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157713 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282015 3.310858 0.000000 34 H 9.883802 2.593219 1.778188 0.000000 35 H 8.298867 3.058447 4.284846 4.731610 0.000000 36 H 10.024785 2.492393 4.744211 4.530221 1.775857 37 H 9.105287 2.474207 4.898336 4.856635 1.774408 38 H 8.657897 4.034871 2.573318 3.479221 3.482196 39 H 10.487601 4.308058 4.508508 4.616920 3.521127 40 H 13.918792 4.511529 6.141415 4.677855 6.460465 41 H 12.965128 5.798259 6.571227 6.156896 5.546292 42 H 11.840453 4.756658 3.631754 2.540477 6.742614 43 H 6.622555 5.156265 4.672222 5.294781 5.939024 44 H 11.140122 6.907525 4.774921 5.187968 7.120492 45 H 4.583585 6.827914 6.013249 7.077907 6.644955 46 H 4.597192 5.590521 4.285537 5.829641 3.961888 47 H 2.675919 8.947387 7.748311 9.090574 8.164293 48 H 2.675821 8.060452 6.520007 8.177839 6.189156 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980651 4.816084 0.000000 39 H 3.154527 4.692980 2.392708 0.000000 40 H 4.968648 6.177937 6.022878 4.948371 0.000000 41 H 4.521313 6.287847 4.732925 2.493790 4.298143 42 H 6.245763 7.043005 4.521812 5.253162 4.320219 43 H 6.830249 5.623391 6.644926 8.319744 9.356410 44 H 7.183625 8.308046 3.707804 4.555741 6.826806 45 H 7.949607 6.654729 7.500742 9.294882 11.201960 46 H 5.632672 5.100911 4.220580 5.945014 9.441346 47 H 9.706920 8.492552 8.837165 10.725137 13.291807 48 H 7.933137 7.349428 6.311153 8.010014 11.864741 41 42 43 44 45 41 H 0.000000 42 H 6.040921 0.000000 43 H 10.464137 7.607854 0.000000 44 H 5.538143 4.166698 9.360895 0.000000 45 H 11.637419 9.366169 2.295049 10.335547 0.000000 46 H 8.426566 7.829589 4.766100 7.323959 4.295010 47 H 13.175865 11.238881 4.714310 11.498379 2.454712 48 H 10.460504 10.016718 6.315904 8.905912 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833817 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8547936478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8126792230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003730 -0.000002393 2 9 0.000000326 -0.000002179 -0.000000683 3 9 -0.000000182 0.000002127 0.000000647 4 8 0.000000375 0.000001727 0.000000764 5 7 0.000001139 -0.000001349 0.000003109 6 7 0.000000649 0.000000160 -0.000002008 7 7 0.000000084 0.000000641 0.000004540 8 7 -0.000000109 -0.000000316 0.000005910 9 7 -0.000000120 0.000002146 -0.000000665 10 6 -0.000000373 0.000000501 0.000000155 11 6 -0.000000019 -0.000000423 -0.000001797 12 6 0.000000062 -0.000001187 0.000001778 13 6 -0.000000145 0.000000702 -0.000000171 14 6 -0.000000228 0.000001085 -0.000003229 15 6 -0.000000090 -0.000001537 -0.000001303 16 6 -0.000000575 -0.000000980 0.000000409 17 6 -0.000000203 0.000002313 0.000000857 18 6 -0.000000177 -0.000002105 -0.000002338 19 6 0.000000837 -0.000000164 0.000000640 20 6 -0.000000853 0.000002986 0.000000818 21 6 0.000000323 -0.000001714 0.000003971 22 6 0.000000512 -0.000002996 -0.000002044 23 6 -0.000000551 0.000001676 -0.000000345 24 6 0.000000097 -0.000000665 -0.000001521 25 6 -0.000000340 0.000000359 0.000005704 26 6 0.000000371 -0.000001884 -0.000001863 27 6 -0.000000207 0.000000840 -0.000001040 28 6 0.000000277 -0.000001273 -0.000001307 29 6 -0.000000605 0.000001705 -0.000000757 30 6 -0.000000103 0.000000763 -0.000001239 31 6 -0.000000483 0.000001094 -0.000000771 32 1 0.000000295 -0.000001295 -0.000002347 33 1 0.000000280 -0.000001645 0.000001598 34 1 0.000000630 -0.000002648 0.000001117 35 1 -0.000000390 0.000002232 -0.000002818 36 1 -0.000000278 0.000001853 -0.000002999 37 1 -0.000000286 0.000000774 -0.000004432 38 1 -0.000000467 0.000001697 0.000001992 39 1 -0.000000678 0.000003509 0.000000860 40 1 0.000000053 -0.000001201 -0.000000252 41 1 -0.000000771 0.000004349 0.000000942 42 1 0.000000697 -0.000002825 0.000003811 43 1 0.000000647 -0.000004440 -0.000002363 44 1 -0.000000119 0.000001643 0.000006644 45 1 0.000000523 -0.000003057 -0.000002849 46 1 -0.000000232 0.000001637 -0.000000441 47 1 0.000000310 -0.000001856 -0.000002221 48 1 -0.000000536 0.000002950 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006644 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000147 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= 9.87D-11 DEPred=-4.49D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.56679350D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36112 0.63888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11927 0.00000 -0.00000 0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 -0.00000 0.00000 0.00000 3.13288 D106 -0.00611 -0.00000 -0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 -0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14013 -0.00000 -0.00000 0.00000 -0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 -0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.270497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700314 2.596324 2 9 0 -3.549656 -1.001956 1.765931 3 9 0 -6.991697 -0.957357 -1.399703 4 8 0 -0.814814 0.237160 -1.265055 5 7 0 -2.120090 2.019280 0.700898 6 7 0 1.556017 -1.052321 0.249757 7 7 0 -1.849512 2.725926 -0.421312 8 7 0 -3.659691 3.572216 0.623166 9 7 0 8.633970 0.988819 -1.670938 10 6 0 -1.514322 -0.222085 -0.134170 11 6 0 -0.878584 -1.580396 0.289270 12 6 0 -1.368045 0.817734 1.004597 13 6 0 -2.998792 -0.433058 -0.467714 14 6 0 -0.819068 -2.561692 -0.885880 15 6 0 0.489747 -1.407754 0.898005 16 6 0 -3.943012 -0.807251 0.486970 17 6 0 -3.470922 -0.246555 -1.766913 18 6 0 2.659368 -0.983869 1.074637 19 6 0 -5.286037 -0.989760 0.207541 20 6 0 -4.810017 -0.418990 -2.100411 21 6 0 -3.204831 2.529838 1.300428 22 6 0 2.418029 -1.299689 2.383131 23 6 0 -5.695238 -0.787696 -1.101125 24 6 0 3.954489 -0.573914 0.498167 25 6 0 -2.799888 3.644693 -0.422082 26 6 0 5.152636 -0.726764 1.207140 27 6 0 3.991133 -0.017039 -0.786120 28 6 0 6.358191 -0.324457 0.655373 29 6 0 5.191264 0.386771 -1.349509 30 6 0 6.380402 0.235398 -0.627538 31 6 0 7.626688 0.651779 -1.204660 32 1 0 -1.529850 -1.997152 1.062303 33 1 0 -0.314019 1.082034 1.108762 34 1 0 -1.736513 0.429530 1.952978 35 1 0 -0.160776 -2.178950 -1.666559 36 1 0 -1.815345 -2.714754 -1.307417 37 1 0 -0.436312 -3.526765 -0.545845 38 1 0 -1.013349 1.183826 -1.365614 39 1 0 -2.758271 0.035165 -2.532155 40 1 0 -5.982869 -1.277132 0.984409 41 1 0 -5.163860 -0.271774 -3.113458 42 1 0 -3.614350 2.120785 2.212606 43 1 0 3.102983 -1.306468 3.217968 44 1 0 -2.867314 4.390599 -1.200787 45 1 0 5.153032 -1.174234 2.194745 46 1 0 3.064948 0.097431 -1.336527 47 1 0 7.281099 -0.447611 1.210388 48 1 0 5.211005 0.819587 -2.343227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447675 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599519 4.266338 6.292764 0.000000 5 N 5.073848 3.507965 6.083210 2.957138 0.000000 6 N 2.560102 5.326277 8.705926 3.094876 4.811655 7 N 5.960395 4.644527 6.400460 2.824262 1.353484 8 N 7.159525 4.716043 5.975892 4.772976 2.188155 9 N 9.347887 12.814679 15.748735 9.487321 11.060618 10 C 3.850958 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106404 6.372672 2.392384 3.829940 12 C 3.663093 2.941145 6.368444 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855124 14 C 3.920802 4.113513 6.398379 2.824422 5.019544 15 C 1.744963 4.151475 7.839281 3.014374 4.312152 16 C 5.234457 1.352176 3.588391 3.734435 3.370176 17 C 6.251623 3.613560 3.610532 2.746042 3.612319 18 C 2.534283 6.247415 9.963239 4.362913 5.657014 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134005 4.585652 21 C 5.943258 3.578989 5.813053 4.189302 1.340436 22 C 1.715500 6.006900 10.147412 5.111011 5.868559 23 C 7.498076 3.587400 1.341171 4.989563 4.889589 24 C 3.981524 7.622509 11.116111 5.149082 6.608045 25 C 7.097790 5.190462 6.301259 4.032667 2.089301 26 C 4.705410 8.724556 12.423109 6.530800 7.790352 27 C 4.969007 8.021629 11.040074 4.836437 6.610966 28 C 6.079410 9.992887 13.521960 7.446842 8.796387 29 C 6.287236 9.382868 12.256987 6.008535 7.766926 30 C 6.759307 10.289111 13.447376 7.223404 8.786657 31 C 8.190311 11.682034 14.707975 8.451894 10.025013 32 H 2.775148 2.359052 6.080660 3.304545 4.075625 33 H 3.334015 3.904387 7.419090 2.568971 2.075253 34 H 3.346776 2.317677 6.385991 3.352949 2.059646 35 H 4.388144 4.965060 6.944421 2.535066 5.202778 36 H 4.787428 3.922625 5.467319 3.117155 5.151434 37 H 3.827407 4.627298 7.092531 3.850669 5.928582 38 H 5.212765 4.584438 6.350312 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328813 3.846637 40 H 6.949301 2.570413 2.608444 5.836262 5.086037 41 H 8.353301 5.191075 2.597685 4.752874 5.390990 42 H 5.823646 3.155188 5.824964 4.845572 2.127998 43 H 2.452359 6.816065 11.106184 6.150562 6.684065 44 H 8.043700 6.192467 6.756532 4.633351 3.130160 45 H 4.439004 8.714950 12.667342 7.041125 8.082600 46 H 4.898490 7.388294 10.112006 3.882935 5.893150 47 H 6.779919 10.859152 14.518441 8.493559 9.732805 48 H 7.108311 9.846441 12.367445 6.149161 8.028133 6 7 8 9 10 6 N 0.000000 7 N 5.130605 0.000000 8 N 6.980644 2.254748 0.000000 9 N 7.612670 10.699649 12.769924 0.000000 10 C 3.203697 2.980868 4.424125 10.335172 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552045 2.430273 3.603374 10.355098 1.549003 13 C 4.652370 3.361871 4.203453 11.780944 1.536038 14 C 3.034617 5.407082 6.926123 10.128296 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547054 16 C 5.509596 4.206074 4.390734 12.886540 2.574251 17 C 5.475978 3.643523 4.509005 12.168146 2.548477 18 C 1.379310 6.027474 7.803349 6.864805 4.411487 19 C 6.842471 5.100146 4.861005 14.184853 3.864185 20 C 6.815482 4.634055 4.966975 13.524318 3.842718 21 C 6.049913 2.199939 1.323682 12.302885 3.533974 22 C 2.314204 6.502490 7.985713 7.765994 4.791807 23 C 7.380759 5.253313 5.111307 14.450152 4.328392 24 C 2.458302 6.739496 8.670741 5.389313 5.516478 25 C 6.441057 1.321873 1.355381 11.804508 4.085040 26 C 3.736072 7.975149 9.822391 4.831795 6.819248 27 C 2.841591 6.462978 8.567611 4.832244 5.547713 28 C 4.873929 8.822158 10.749096 3.509357 7.912668 29 C 4.224175 7.477012 9.611343 3.509702 6.841976 30 C 5.069769 8.600973 10.653736 2.595168 7.923343 31 C 6.470883 9.732116 11.800519 1.160012 9.244872 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964860 2.720523 4.198849 9.370268 2.164794 34 H 3.992192 3.305066 3.917076 10.999659 2.197761 35 H 2.808725 5.334818 7.110637 9.347852 2.830128 36 H 4.068730 5.512473 6.830428 11.092195 2.771376 37 H 3.274940 6.411613 7.883672 10.194427 3.500355 38 H 3.769804 1.992221 4.082006 9.654119 1.934947 39 H 5.247356 3.538601 4.824866 11.464480 2.713654 40 H 7.577932 5.923274 5.389232 15.027887 4.725701 41 H 7.554947 5.217160 5.567866 13.930186 4.711450 42 H 6.376054 3.227751 2.152911 12.899015 3.925113 43 H 3.356780 7.350630 8.733173 7.730561 5.807944 44 H 7.162075 2.101104 2.150446 12.003028 4.923933 45 H 4.091010 8.431526 10.132262 5.633758 7.126293 46 H 2.472872 5.647877 7.818906 5.649816 4.745257 47 H 5.836527 9.803155 11.670678 3.492224 8.900457 48 H 4.856598 7.561666 9.750165 3.492464 7.155071 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836900 4.492094 17 C 3.567525 3.638141 1.394850 3.628829 4.912949 18 C 3.672840 4.412565 5.890418 4.293329 2.217687 19 C 4.447603 4.387824 2.448954 4.860077 5.831907 20 C 4.745061 4.797681 2.438531 4.689769 6.168926 21 C 4.829895 2.528359 3.456520 6.032867 5.414469 22 C 3.915445 4.551724 6.182258 4.770522 2.436298 23 C 5.075601 5.073073 2.792453 5.193306 6.529550 24 C 4.941178 5.524719 7.021459 5.352914 3.586028 25 C 5.612395 3.475239 4.082854 6.531307 6.171835 26 C 6.160097 6.704161 8.326895 6.588546 4.722483 27 C 5.226346 5.711769 7.009530 5.442724 4.126751 28 C 7.354069 7.818010 9.424768 7.674225 5.972524 29 C 6.587746 6.982268 8.278085 6.710624 5.511433 30 C 7.538602 7.939862 9.404343 7.728054 6.302940 31 C 8.919310 9.263562 10.706110 9.042058 7.720026 32 H 1.093349 2.820123 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624786 34 H 2.746592 1.088989 2.863067 4.224716 3.073241 35 H 2.167667 4.191979 3.541145 1.090550 2.755887 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726260 38 H 3.224551 2.424404 2.713397 3.781110 3.754938 39 H 3.755489 3.879917 2.130492 3.635161 4.939396 40 H 5.160321 5.068084 3.424301 5.640294 6.474510 41 H 5.626245 5.705578 3.422498 5.392870 7.024639 42 H 4.988223 2.864108 3.753017 6.272145 5.569773 43 H 4.950271 5.422299 7.181835 5.813746 3.495925 44 H 6.467464 4.458351 4.880814 7.254572 7.021088 45 H 6.338470 6.921621 8.607571 6.861580 4.845854 46 H 4.583641 5.064693 6.148593 4.728593 3.726979 47 H 8.289276 8.743634 10.415969 8.629970 6.865998 48 H 7.055002 7.381858 8.513956 7.065316 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630835 6.796947 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513230 4.145811 6.840026 4.232421 4.778903 22 C 6.655882 7.280913 1.367531 8.011360 8.551165 23 C 2.364894 2.384049 8.635500 1.385958 1.384967 24 C 7.900955 7.770101 1.475710 9.254443 9.142930 25 C 4.685394 4.171411 7.312130 5.296746 4.834349 26 C 9.124469 9.134623 2.509989 10.489722 10.501860 27 C 8.074395 7.529734 2.484105 9.380802 8.907815 28 C 10.313886 10.123487 3.780463 11.671814 11.503572 29 C 9.393260 8.695331 3.763726 10.681436 10.061745 30 C 10.435618 9.928697 4.269673 11.760279 11.305886 31 C 11.783393 11.148097 5.704806 13.093030 12.514813 32 H 2.751404 3.851858 4.310039 3.981758 4.822121 33 H 4.138311 4.472213 3.620794 5.461273 5.724148 34 H 2.923601 4.159670 4.700314 4.202387 5.157167 35 H 4.563393 3.834226 4.110424 5.585224 4.990103 36 H 3.374220 3.007337 5.356604 4.161298 3.855831 37 H 4.556249 4.632455 4.321518 5.524836 5.586075 38 H 3.997422 2.871706 4.913511 5.045310 4.186124 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414562 4.632650 7.091783 4.060827 5.146085 43 H 7.573217 8.317973 2.212404 8.918443 9.575403 44 H 5.569856 4.710418 8.037828 6.064806 5.264557 45 H 9.262246 9.535613 2.740300 10.628132 10.875712 46 H 7.297608 6.559051 2.673466 8.561838 7.928763 47 H 11.253148 11.158436 4.654718 12.618738 12.536239 48 H 9.718675 8.766108 4.630886 10.952993 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793288 8.844618 0.000000 24 C 7.844282 2.537823 9.783694 0.000000 25 C 2.091393 7.716398 5.337623 8.016552 0.000000 26 C 8.970029 3.031382 11.090905 1.400558 9.219904 27 C 7.913417 3.763509 9.722084 1.400302 7.723910 28 C 10.000725 4.411474 12.189546 2.421720 10.039197 29 C 9.061419 4.946471 10.952487 2.422072 8.679440 30 C 10.042818 5.207784 12.128152 2.794146 9.795061 31 C 11.274945 6.618957 13.399870 4.229301 10.875820 32 H 4.832794 4.220994 4.847026 5.694017 5.970495 33 H 3.238776 3.841966 6.110402 4.618999 3.884617 34 H 2.644442 4.520559 5.145938 5.959101 4.136297 35 H 6.343656 4.880914 5.734595 4.919104 6.513713 36 H 6.019740 5.791719 4.337013 6.413604 6.495823 37 H 6.910561 4.656826 5.955429 5.393368 7.551928 38 H 3.704339 5.656438 5.086938 5.589521 3.183997 39 H 4.594725 7.261952 3.369083 7.390195 4.181247 40 H 4.723387 8.516573 2.161418 9.974068 6.027765 41 H 5.582940 9.420942 2.144300 9.812208 5.307596 42 H 1.080323 6.936736 4.875466 8.215109 3.150750 43 H 7.627760 1.079889 9.814906 2.942621 8.521024 44 H 3.135670 8.553285 5.901002 8.606383 1.080418 45 H 9.185523 2.744353 11.344476 2.162237 9.660165 46 H 7.223591 4.025705 8.807935 2.146646 6.914881 47 H 10.900828 5.074526 13.184994 3.404342 11.001737 48 H 9.328852 5.884769 11.093796 3.405026 8.708986 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149697 8.073704 7.528166 8.391181 33 H 5.758971 4.830412 6.833898 6.069153 6.967553 34 H 7.025217 6.364591 8.232649 7.674786 8.519452 35 H 6.212836 4.763127 7.164317 5.943717 7.049514 36 H 7.669933 6.423754 8.739151 7.662493 8.737042 37 H 6.492249 5.654925 7.606771 6.901539 7.786407 38 H 6.949014 5.179067 7.790951 6.255620 7.490783 39 H 8.783240 6.971788 9.664344 8.044711 9.337184 40 H 11.151322 10.208003 12.382149 11.535900 12.559323 41 H 11.193957 9.449619 12.122893 10.524913 11.819772 42 H 9.272515 8.450209 10.385363 9.655791 10.560121 43 H 2.929261 4.299321 4.257655 5.299983 5.282684 44 H 9.813517 8.163181 10.525542 8.999635 10.154534 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282021 3.310859 0.000000 34 H 9.883806 2.593221 1.778188 0.000000 35 H 8.298853 3.058447 4.284846 4.731613 0.000000 36 H 10.024774 2.492395 4.744208 4.530222 1.775857 37 H 9.105286 2.474203 4.898337 4.856635 1.774408 38 H 8.657900 4.034870 2.573318 3.479222 3.482200 39 H 10.487604 4.308069 4.508501 4.616917 3.521157 40 H 13.918792 4.511527 6.141416 4.677858 6.460470 41 H 12.965130 5.798270 6.571218 6.156891 5.546323 42 H 11.840465 4.756652 3.631757 2.540476 6.742612 43 H 6.622559 5.156265 4.672215 5.294772 5.939019 44 H 11.140147 6.907513 4.774927 5.187968 7.120482 45 H 4.583585 6.827923 6.013215 7.077877 6.644974 46 H 4.597191 5.590512 4.285592 5.829679 3.961833 47 H 2.675919 8.947392 7.748287 9.090553 8.164304 48 H 2.675821 8.060445 6.520046 8.177869 6.189114 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816084 0.000000 39 H 3.154544 4.693001 2.392695 0.000000 40 H 4.968649 6.177930 6.022877 4.948371 0.000000 41 H 4.521337 6.287870 4.732914 2.493789 4.298143 42 H 6.245752 7.042996 4.521809 5.253136 4.320207 43 H 6.830251 5.623399 6.644922 8.319747 9.356407 44 H 7.183596 8.308030 3.707795 4.555682 6.826781 45 H 7.949631 6.654773 7.500725 9.294888 11.201955 46 H 5.632627 5.100862 4.220617 5.945021 9.441353 47 H 9.706934 8.492583 8.837152 10.725141 13.291803 48 H 7.933100 7.349391 6.311179 8.010017 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040884 0.000000 43 H 10.464141 7.607849 0.000000 44 H 5.538064 4.166698 9.360898 0.000000 45 H 11.637428 9.366133 2.295033 10.335519 0.000000 46 H 8.426569 7.829644 4.766111 7.324032 4.295010 47 H 13.175871 11.238857 4.714305 11.498362 2.454711 48 H 10.460505 10.016767 6.315914 8.905983 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558982374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137837434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003527 -0.000002326 2 9 0.000000367 -0.000002321 -0.000000425 3 9 -0.000000313 0.000002060 0.000000523 4 8 -0.000000202 0.000001557 0.000000635 5 7 0.000000360 -0.000000897 0.000003315 6 7 0.000000113 -0.000000362 -0.000001722 7 7 -0.000000067 0.000000580 0.000004263 8 7 0.000000159 -0.000000733 0.000005812 9 7 -0.000000375 0.000001985 -0.000000607 10 6 -0.000000046 0.000000202 0.000000186 11 6 0.000000020 -0.000000423 -0.000001783 12 6 0.000000255 -0.000001273 0.000001601 13 6 -0.000000151 0.000000674 0.000000101 14 6 -0.000000260 0.000001147 -0.000003173 15 6 0.000000187 -0.000001295 -0.000001851 16 6 0.000000016 -0.000000590 0.000000050 17 6 -0.000000407 0.000002428 0.000000676 18 6 0.000000087 -0.000001593 -0.000001913 19 6 0.000000176 -0.000000176 0.000000176 20 6 -0.000000472 0.000002963 0.000000716 21 6 0.000000409 -0.000001707 0.000004257 22 6 0.000000555 -0.000003333 -0.000002146 23 6 -0.000000371 0.000001641 0.000000288 24 6 0.000000163 -0.000000781 -0.000001561 25 6 0.000000029 0.000000605 0.000005702 26 6 0.000000303 -0.000001843 -0.000002033 27 6 -0.000000186 0.000000929 -0.000000940 28 6 0.000000155 -0.000001164 -0.000001649 29 6 -0.000000426 0.000001625 -0.000000650 30 6 -0.000000178 0.000000653 -0.000001135 31 6 -0.000000139 0.000001343 -0.000000842 32 1 0.000000227 -0.000001374 -0.000002230 33 1 0.000000312 -0.000001548 0.000001670 34 1 0.000000499 -0.000002620 0.000001095 35 1 -0.000000438 0.000002216 -0.000002778 36 1 -0.000000362 0.000001795 -0.000003078 37 1 -0.000000241 0.000000727 -0.000004505 38 1 -0.000000355 0.000001863 0.000001957 39 1 -0.000000584 0.000003457 0.000000835 40 1 0.000000172 -0.000001192 -0.000000181 41 1 -0.000000758 0.000004311 0.000000976 42 1 0.000000619 -0.000002877 0.000003820 43 1 0.000000731 -0.000004447 -0.000002380 44 1 -0.000000136 0.000001672 0.000006696 45 1 0.000000496 -0.000003121 -0.000002729 46 1 -0.000000289 0.000001664 -0.000000462 47 1 0.000000305 -0.000001873 -0.000002219 48 1 -0.000000521 0.000002973 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006696 RMS 0.000001849 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 0.000000031 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= -7.87D-11 DEPred=-6.27D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.56393387D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03750 -0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D11 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-0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00169 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=-2.194767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700314 2.596323 2 9 0 -3.549654 -1.001968 1.765928 3 9 0 -6.991699 -0.957341 -1.399700 4 8 0 -0.814812 0.237159 -1.265053 5 7 0 -2.120089 2.019277 0.700900 6 7 0 1.556018 -1.052323 0.249756 7 7 0 -1.849512 2.725924 -0.421310 8 7 0 -3.659696 3.572208 0.623165 9 7 0 8.633970 0.988820 -1.670938 10 6 0 -1.514321 -0.222087 -0.134169 11 6 0 -0.878583 -1.580398 0.289268 12 6 0 -1.368044 0.817732 1.004599 13 6 0 -2.998792 -0.433058 -0.467714 14 6 0 -0.819066 -2.561692 -0.885883 15 6 0 0.489747 -1.407756 0.898004 16 6 0 -3.943011 -0.807255 0.486969 17 6 0 -3.470922 -0.246546 -1.766911 18 6 0 2.659368 -0.983870 1.074637 19 6 0 -5.286036 -0.989760 0.207540 20 6 0 -4.810019 -0.418975 -2.100408 21 6 0 -3.204833 2.529832 1.300429 22 6 0 2.418029 -1.299689 2.383131 23 6 0 -5.695239 -0.787685 -1.101123 24 6 0 3.954489 -0.573914 0.498167 25 6 0 -2.799892 3.644687 -0.422082 26 6 0 5.152634 -0.726748 1.207146 27 6 0 3.991136 -0.017056 -0.786127 28 6 0 6.358190 -0.324442 0.655380 29 6 0 5.191266 0.386754 -1.349516 30 6 0 6.380402 0.235397 -0.627539 31 6 0 7.626688 0.651779 -1.204660 32 1 0 -1.529849 -1.997155 1.062300 33 1 0 -0.314018 1.082031 1.108764 34 1 0 -1.736513 0.429526 1.952979 35 1 0 -0.160770 -2.178951 -1.666559 36 1 0 -1.815342 -2.714751 -1.307423 37 1 0 -0.436314 -3.526766 -0.545848 38 1 0 -1.013350 1.183825 -1.365614 39 1 0 -2.758273 0.035178 -2.532152 40 1 0 -5.982868 -1.277136 0.984407 41 1 0 -5.163863 -0.271750 -3.113453 42 1 0 -3.614351 2.120778 2.212606 43 1 0 3.102982 -1.306467 3.217969 44 1 0 -2.867320 4.390592 -1.200787 45 1 0 5.153030 -1.174205 2.194758 46 1 0 3.064952 0.097402 -1.336540 47 1 0 7.281096 -0.447583 1.210400 48 1 0 5.211009 0.819558 -2.343240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599517 4.266339 6.292765 0.000000 5 N 5.073845 3.507972 6.083203 2.957138 0.000000 6 N 2.560102 5.326274 8.705929 3.094875 4.811655 7 N 5.960393 4.644532 6.400451 2.824262 1.353484 8 N 7.159523 4.716047 5.975871 4.772974 2.188156 9 N 9.347887 12.814678 15.748735 9.487319 11.060617 10 C 3.850957 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106400 6.372676 2.392383 3.829940 12 C 3.663091 2.941148 6.368441 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855123 14 C 3.920803 4.113508 6.398386 2.824421 5.019544 15 C 1.744963 4.151472 7.839283 3.014373 4.312152 16 C 5.234456 1.352176 3.588390 3.734436 3.370178 17 C 6.251624 3.613560 3.610532 2.746043 3.612312 18 C 2.534283 6.247413 9.963240 4.362911 5.657012 19 C 6.542920 2.333184 2.343834 4.864741 4.395558 20 C 7.400462 4.108158 2.353839 4.134006 4.585644 21 C 5.943255 3.578995 5.813039 4.189301 1.340436 22 C 1.715500 6.006897 10.147413 5.111009 5.868556 23 C 7.498077 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622507 11.116112 5.149080 6.608044 25 C 7.097788 5.190466 6.301242 4.032665 2.089301 26 C 4.705410 8.724552 12.423110 6.530797 7.790343 27 C 4.969007 8.021630 11.040075 4.836438 6.610974 28 C 6.079410 9.992883 13.521961 7.446839 8.796380 29 C 6.287236 9.382868 12.256987 6.008535 7.766933 30 C 6.759308 10.289109 13.447377 7.223402 8.786656 31 C 8.190311 11.682033 14.707976 8.451893 10.025013 32 H 2.775148 2.359046 6.080663 3.304544 4.075625 33 H 3.334011 3.904390 7.419087 2.568971 2.075254 34 H 3.346774 2.317681 6.385988 3.352949 2.059646 35 H 4.388143 4.965057 6.944431 2.535067 5.202779 36 H 4.787430 3.922620 5.467328 3.117151 5.151433 37 H 3.827410 4.627289 7.092537 3.850669 5.928582 38 H 5.212764 4.584440 6.350308 0.972474 2.488641 39 H 6.458876 4.491709 4.493266 2.328814 3.846629 40 H 6.949300 2.570413 2.608443 5.836263 5.086038 41 H 8.353304 5.191075 2.597685 4.752875 5.390980 42 H 5.823644 3.155195 5.824952 4.845571 2.127998 43 H 2.452358 6.816062 11.106184 6.150559 6.684062 44 H 8.043699 6.192470 6.756513 4.633349 3.130160 45 H 4.439004 8.714944 12.667343 7.041121 8.082586 46 H 4.898490 7.388296 10.112007 3.882938 5.893166 47 H 6.779919 10.859148 14.518442 8.493555 9.732794 48 H 7.108312 9.846443 12.367446 6.149162 8.028145 6 7 8 9 10 6 N 0.000000 7 N 5.130606 0.000000 8 N 6.980644 2.254749 0.000000 9 N 7.612670 10.699650 12.769927 0.000000 10 C 3.203697 2.980868 4.424123 10.335171 0.000000 11 C 2.491527 4.471245 5.864761 10.046490 1.558355 12 C 3.552045 2.430273 3.603374 10.355097 1.549004 13 C 4.652370 3.361869 4.203447 11.780943 1.536038 14 C 3.034616 5.407081 6.926119 10.128294 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509596 4.206075 4.390730 12.886539 2.574251 17 C 5.475980 3.643513 4.508989 12.168145 2.548477 18 C 1.379310 6.027473 7.803348 6.864806 4.411486 19 C 6.842471 5.100143 4.860995 14.184852 3.864185 20 C 6.815485 4.634043 4.966954 13.524318 3.842718 21 C 6.049913 2.199939 1.323682 12.302886 3.533972 22 C 2.314204 6.502488 7.985712 7.765995 4.791805 23 C 7.380761 5.253304 5.111289 14.450152 4.328392 24 C 2.458302 6.739496 8.670742 5.389313 5.516477 25 C 6.441058 1.321873 1.355381 11.804511 4.085037 26 C 3.736073 7.975141 9.822384 4.831795 6.819245 27 C 2.841590 6.462987 8.567622 4.832245 5.547715 28 C 4.873930 8.822152 10.749091 3.509357 7.912666 29 C 4.224174 7.477021 9.611354 3.509702 6.841977 30 C 5.069768 8.600974 10.653738 2.595168 7.923343 31 C 6.470883 9.732117 11.800522 1.160012 9.244871 32 H 3.327989 4.960923 5.978870 10.940286 2.140712 33 H 2.964860 2.720525 4.198851 9.370267 2.164794 34 H 3.992192 3.305066 3.917076 10.999659 2.197762 35 H 2.808722 5.334819 7.110636 9.347848 2.830130 36 H 4.068728 5.512469 6.830422 11.092192 2.771374 37 H 3.274942 6.411613 7.883668 10.194430 3.500355 38 H 3.769805 1.992221 4.082005 9.654120 1.934946 39 H 5.247359 3.538589 4.824849 11.464481 2.713655 40 H 7.577932 5.923273 5.389226 15.027887 4.725701 41 H 7.554951 5.217146 5.567841 13.930187 4.711450 42 H 6.376054 3.227751 2.152911 12.899016 3.925111 43 H 3.356780 7.350628 8.733172 7.730562 5.807942 44 H 7.162075 2.101104 2.150446 12.003031 4.923930 45 H 4.091012 8.431513 10.132249 5.633758 7.126289 46 H 2.472869 5.647896 7.818926 5.649816 4.745261 47 H 5.836528 9.803144 11.670668 3.492224 8.900454 48 H 4.856596 7.561680 9.750182 3.492464 7.155074 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836900 4.492093 17 C 3.567528 3.638139 1.394850 3.628837 4.912951 18 C 3.672840 4.412564 5.890417 4.293328 2.217686 19 C 4.447603 4.387824 2.448954 4.860079 5.831907 20 C 4.745065 4.797677 2.438531 4.689777 6.168929 21 C 4.829894 2.528359 3.456515 6.032865 5.414469 22 C 3.915445 4.551721 6.182258 4.770523 2.436298 23 C 5.075604 5.073071 2.792453 5.193312 6.529552 24 C 4.941178 5.524718 7.021459 5.352914 3.586028 25 C 5.612394 3.475239 4.082848 6.531304 6.171835 26 C 6.160098 6.704154 8.326894 6.588551 4.722484 27 C 5.226345 5.711775 7.009531 5.442717 4.126750 28 C 7.354070 7.818004 9.424767 7.674228 5.972525 29 C 6.587744 6.982273 8.278086 6.710617 5.511433 30 C 7.538602 7.939861 9.404342 7.728052 6.302940 31 C 8.919309 9.263561 10.706110 9.042056 7.720026 32 H 1.093349 2.820124 2.635363 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746593 1.088989 2.863067 4.224717 3.073241 35 H 2.167667 4.191980 3.541149 1.090550 2.755885 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726262 38 H 3.224550 2.424405 2.713395 3.781109 3.754938 39 H 3.755493 3.879914 2.130492 3.635170 4.939400 40 H 5.160321 5.068085 3.424301 5.640294 6.474510 41 H 5.626251 5.705574 3.422498 5.392881 7.024644 42 H 4.988222 2.864107 3.753014 6.272143 5.569772 43 H 4.950271 5.422296 7.181834 5.813746 3.495924 44 H 6.467462 4.458351 4.880807 7.254568 7.021088 45 H 6.338473 6.921610 8.607569 6.861588 4.845855 46 H 4.583637 5.064706 6.148595 4.728580 3.726978 47 H 8.289277 8.743626 10.415967 8.629976 6.865999 48 H 7.055000 7.381867 8.513957 7.065306 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796948 0.000000 19 C 1.383873 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513228 4.145799 6.840025 4.232415 4.778889 22 C 6.655880 7.280914 1.367531 8.011359 8.551167 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900955 7.770102 1.475710 9.254443 9.142932 25 C 4.685391 4.171396 7.312129 5.296739 4.834329 26 C 9.124467 9.134623 2.509989 10.489720 10.501862 27 C 8.074396 7.529735 2.484105 9.380802 8.907817 28 C 10.313884 10.123488 3.780463 11.671812 11.503573 29 C 9.393261 8.695332 3.763726 10.681436 10.061746 30 C 10.435617 9.928697 4.269673 11.760279 11.305887 31 C 11.783392 11.148098 5.704806 13.093029 12.514814 32 H 2.751403 3.851861 4.310039 3.981759 4.822125 33 H 4.138312 4.472211 3.620792 5.461272 5.724145 34 H 2.923602 4.159667 4.700313 4.202386 5.157164 35 H 4.563395 3.834236 4.110421 5.585228 4.990115 36 H 3.374219 3.007343 5.356603 4.161301 3.855840 37 H 4.556246 4.632461 4.321521 5.524835 5.586083 38 H 3.997421 2.871700 4.913511 5.045308 4.186118 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410000 41 H 3.839308 2.163299 8.902257 3.399921 1.083116 42 H 3.414561 4.632640 7.091782 4.060822 5.146073 43 H 7.573215 8.317973 2.212404 8.918442 9.575404 44 H 5.569852 4.710401 8.037828 6.064798 5.264536 45 H 9.262243 9.535613 2.740300 10.628130 10.875714 46 H 7.297611 6.559052 2.673466 8.561840 7.928764 47 H 11.253146 11.158436 4.654718 12.618736 12.536241 48 H 9.718677 8.766109 4.630886 10.952994 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793276 8.844619 0.000000 24 C 7.844282 2.537824 9.783695 0.000000 25 C 2.091393 7.716396 5.337608 8.016553 0.000000 26 C 8.970021 3.031381 11.090905 1.400558 9.219898 27 C 7.913427 3.763510 9.722085 1.400302 7.723921 28 C 10.000718 4.411473 12.189546 2.421720 10.039192 29 C 9.061428 4.946472 10.952488 2.422072 8.679451 30 C 10.042819 5.207785 12.128153 2.794146 9.795064 31 C 11.274946 6.618958 13.399870 4.229301 10.875822 32 H 4.832793 4.220994 4.847029 5.694017 5.970493 33 H 3.238777 3.841963 6.110400 4.618997 3.884620 34 H 2.644441 4.520556 5.145936 5.959100 4.136297 35 H 6.343656 4.880912 5.734604 4.919100 6.513712 36 H 6.019736 5.791720 4.337020 6.413602 6.495816 37 H 6.910559 4.656830 5.955434 5.393371 7.551925 38 H 3.704338 5.656438 5.086934 5.589522 3.183996 39 H 4.594713 7.261954 3.369083 7.390196 4.181230 40 H 4.723384 8.516572 2.161418 9.974068 6.027760 41 H 5.582922 9.420944 2.144300 9.812210 5.307572 42 H 1.080323 6.936734 4.875455 8.215109 3.150750 43 H 7.627757 1.079889 9.814906 2.942622 8.521022 44 H 3.135670 8.553284 5.900985 8.606384 1.080418 45 H 9.185509 2.744351 11.344477 2.162237 9.660152 46 H 7.223608 4.025707 8.807936 2.146646 6.914901 47 H 10.900817 5.074525 13.184994 3.404342 11.001727 48 H 9.328867 5.884771 11.093797 3.405026 8.709004 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758962 4.830419 6.833891 6.069160 6.967553 34 H 7.025211 6.364597 8.232644 7.674791 8.519452 35 H 6.212838 4.763116 7.164318 5.943707 7.049509 36 H 7.669936 6.423745 8.739153 7.662484 8.737039 37 H 6.492260 5.654919 7.606780 6.901534 7.786409 38 H 6.949010 5.179073 7.790948 6.255625 7.490783 39 H 8.783242 6.971789 9.664345 8.044712 9.337184 40 H 11.151321 10.208004 12.382148 11.535901 12.559322 41 H 11.193960 9.449620 12.122895 10.524914 11.819773 42 H 9.272507 8.450217 10.385356 9.655799 10.560122 43 H 2.929259 4.299324 4.257654 5.299986 5.282685 44 H 9.813510 8.163193 10.525537 8.999647 10.154537 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282020 3.310860 0.000000 34 H 9.883806 2.593222 1.778188 0.000000 35 H 8.298849 3.058448 4.284846 4.731614 0.000000 36 H 10.024771 2.492396 4.744206 4.530222 1.775857 37 H 9.105288 2.474201 4.898338 4.856635 1.774408 38 H 8.657900 4.034870 2.573319 3.479222 3.482200 39 H 10.487604 4.308073 4.508498 4.616915 3.521170 40 H 13.918792 4.511527 6.141417 4.677859 6.460473 41 H 12.965131 5.798276 6.571214 6.156887 5.546337 42 H 11.840466 4.756651 3.631758 2.540476 6.742612 43 H 6.622560 5.156266 4.672211 5.294769 5.939017 44 H 11.140150 6.907511 4.774930 5.187968 7.120481 45 H 4.583585 6.827926 6.013201 7.077867 6.644980 46 H 4.597191 5.590509 4.285608 5.829691 3.961815 47 H 2.675919 8.947394 7.748277 9.090545 8.164307 48 H 2.675822 8.060443 6.520057 8.177878 6.189100 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980637 4.816083 0.000000 39 H 3.154551 4.693010 2.392688 0.000000 40 H 4.968651 6.177927 6.022876 4.948371 0.000000 41 H 4.521348 6.287881 4.732907 2.493789 4.298143 42 H 6.245749 7.042993 4.521808 5.253126 4.320205 43 H 6.830252 5.623403 6.644921 8.319748 9.356406 44 H 7.183588 8.308027 3.707793 4.555662 6.826775 45 H 7.949639 6.654790 7.500719 9.294890 11.201953 46 H 5.632612 5.100848 4.220628 5.945023 9.441355 47 H 9.706940 8.492596 8.837147 10.725142 13.291801 48 H 7.933087 7.349381 6.311188 8.010018 11.864748 41 42 43 44 45 41 H 0.000000 42 H 6.040869 0.000000 43 H 10.464142 7.607846 0.000000 44 H 5.538036 4.166697 9.360897 0.000000 45 H 11.637431 9.366119 2.295027 10.335507 0.000000 46 H 8.426571 7.829660 4.766114 7.324053 4.295010 47 H 13.175873 11.238846 4.714303 11.498352 2.454711 48 H 10.460505 10.016780 6.315917 8.906003 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8562575656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8141430516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2383 723. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000537 -0.000003546 -0.000002334 2 9 0.000000418 -0.000002319 -0.000000334 3 9 -0.000000317 0.000002040 0.000000485 4 8 -0.000000394 0.000001712 0.000000639 5 7 0.000000176 -0.000000950 0.000003301 6 7 -0.000000028 -0.000000496 -0.000001583 7 7 0.000000008 0.000000637 0.000004155 8 7 0.000000380 -0.000000820 0.000005753 9 7 -0.000000334 0.000001955 -0.000000634 10 6 0.000000102 0.000000162 0.000000096 11 6 0.000000053 -0.000000396 -0.000001741 12 6 0.000000308 -0.000001397 0.000001520 13 6 -0.000000054 0.000000698 0.000000373 14 6 -0.000000282 0.000001197 -0.000003119 15 6 0.000000156 -0.000001200 -0.000002006 16 6 0.000000151 -0.000000527 -0.000000024 17 6 -0.000000509 0.000002481 0.000000491 18 6 0.000000387 -0.000001482 -0.000001773 19 6 -0.000000114 -0.000000148 -0.000000066 20 6 -0.000000480 0.000002904 0.000000699 21 6 0.000000302 -0.000001569 0.000004350 22 6 0.000000553 -0.000003326 -0.000002282 23 6 -0.000000280 0.000001606 0.000000514 24 6 0.000000067 -0.000000845 -0.000001602 25 6 -0.000000003 0.000000617 0.000005732 26 6 0.000000227 -0.000001833 -0.000002151 27 6 -0.000000175 0.000000930 -0.000000764 28 6 0.000000180 -0.000001075 -0.000001953 29 6 -0.000000246 0.000001639 -0.000000552 30 6 -0.000000093 0.000000615 -0.000001077 31 6 -0.000000375 0.000001343 -0.000000738 32 1 0.000000181 -0.000001429 -0.000002182 33 1 0.000000301 -0.000001483 0.000001663 34 1 0.000000452 -0.000002621 0.000001121 35 1 -0.000000460 0.000002211 -0.000002772 36 1 -0.000000402 0.000001765 -0.000003115 37 1 -0.000000218 0.000000702 -0.000004528 38 1 -0.000000246 0.000001821 0.000001959 39 1 -0.000000565 0.000003432 0.000000808 40 1 0.000000233 -0.000001177 -0.000000161 41 1 -0.000000730 0.000004293 0.000000994 42 1 0.000000584 -0.000002936 0.000003861 43 1 0.000000758 -0.000004450 -0.000002371 44 1 -0.000000142 0.000001649 0.000006729 45 1 0.000000499 -0.000003168 -0.000002665 46 1 -0.000000312 0.000001694 -0.000000485 47 1 0.000000273 -0.000001893 -0.000002223 48 1 -0.000000526 0.000002983 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006729 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000041 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= -3.05D-11 DEPred=-2.19D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.27421859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 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 0.000276 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.974368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700315 2.596326 2 9 0 -3.549664 -1.001925 1.765940 3 9 0 -6.991696 -0.957388 -1.399704 4 8 0 -0.814821 0.237147 -1.265064 5 7 0 -2.120084 2.019284 0.700882 6 7 0 1.556013 -1.052321 0.249759 7 7 0 -1.849498 2.725928 -0.421328 8 7 0 -3.659658 3.572246 0.623160 9 7 0 8.633962 0.988840 -1.670931 10 6 0 -1.514324 -0.222090 -0.134173 11 6 0 -0.878589 -1.580398 0.289275 12 6 0 -1.368043 0.817737 1.004586 13 6 0 -2.998795 -0.433063 -0.467714 14 6 0 -0.819076 -2.561702 -0.885868 15 6 0 0.489743 -1.407755 0.898008 16 6 0 -3.943016 -0.807239 0.486975 17 6 0 -3.470922 -0.246585 -1.766918 18 6 0 2.659365 -0.983870 1.074639 19 6 0 -5.286041 -0.989755 0.207546 20 6 0 -4.810016 -0.419029 -2.100415 21 6 0 -3.204812 2.529860 1.300420 22 6 0 2.418028 -1.299693 2.383131 23 6 0 -5.695239 -0.787717 -1.101124 24 6 0 3.954484 -0.573911 0.498168 25 6 0 -2.799858 3.644712 -0.422092 26 6 0 5.152638 -0.726816 1.207117 27 6 0 3.991120 -0.016976 -0.786093 28 6 0 6.358193 -0.324504 0.655352 29 6 0 5.191249 0.386840 -1.349479 30 6 0 6.380395 0.235411 -0.627533 31 6 0 7.626681 0.651797 -1.204653 32 1 0 -1.529854 -1.997148 1.062312 33 1 0 -0.314017 1.082034 1.108752 34 1 0 -1.736515 0.429538 1.952968 35 1 0 -0.160789 -2.178963 -1.666553 36 1 0 -1.815355 -2.714772 -1.307399 37 1 0 -0.436314 -3.526772 -0.545830 38 1 0 -1.013349 1.183814 -1.365627 39 1 0 -2.758269 0.035120 -2.532163 40 1 0 -5.982873 -1.277114 0.984419 41 1 0 -5.163857 -0.271835 -3.113466 42 1 0 -3.614335 2.120813 2.212598 43 1 0 3.102984 -1.306470 3.217967 44 1 0 -2.867275 4.390620 -1.200794 45 1 0 5.153040 -1.174336 2.194700 46 1 0 3.064928 0.097537 -1.336481 47 1 0 7.281106 -0.447702 1.210347 48 1 0 5.210984 0.819703 -2.343177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447684 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599526 4.266339 6.292760 0.000000 5 N 5.073855 3.507955 6.083226 2.957139 0.000000 6 N 2.560102 5.326282 8.705922 3.094878 4.811649 7 N 5.960400 4.644522 6.400487 2.824266 1.353484 8 N 7.159530 4.716045 5.975955 4.772984 2.188154 9 N 9.347886 12.814677 15.748732 9.487321 11.060597 10 C 3.850962 2.891570 5.669553 1.406811 2.467391 11 C 2.834394 3.106415 6.372666 2.392385 3.829941 12 C 3.663100 2.941138 6.368450 2.407167 1.449661 13 C 5.014998 2.369867 4.133616 2.419647 2.855128 14 C 3.920799 4.113527 6.398367 2.824423 5.019545 15 C 1.744964 4.151483 7.839276 3.014377 4.312152 16 C 5.234461 1.352177 3.588391 3.734433 3.370174 17 C 6.251621 3.613561 3.610532 2.746039 3.612335 18 C 2.534283 6.247420 9.963235 4.362918 5.657010 19 C 6.542922 2.333184 2.343834 4.864739 4.395564 20 C 7.400455 4.108158 2.353839 4.134001 4.585671 21 C 5.943264 3.578986 5.813093 4.189308 1.340436 22 C 1.715501 6.006907 10.147410 5.111019 5.868563 23 C 7.498074 3.587399 1.341171 4.989559 4.889602 24 C 3.981523 7.622511 11.116107 5.149085 6.608036 25 C 7.097795 5.190464 6.301313 4.032676 2.089301 26 C 4.705411 8.724564 12.423105 6.530809 7.790368 27 C 4.969004 8.021621 11.040070 4.836430 6.610920 28 C 6.079411 9.992893 13.521957 7.446850 8.796397 29 C 6.287233 9.382860 12.256983 6.008528 7.766882 30 C 6.759306 10.289110 13.447373 7.223405 8.786639 31 C 8.190310 11.682033 14.707973 8.451895 10.024994 32 H 2.775146 2.359066 6.080653 3.304546 4.075626 33 H 3.334020 3.904381 7.419097 2.568977 2.075253 34 H 3.346785 2.317665 6.385993 3.352949 2.059645 35 H 4.388146 4.965068 6.944404 2.535062 5.202775 36 H 4.787423 3.922638 5.467306 3.117160 5.151441 37 H 3.827399 4.627319 7.092523 3.850668 5.928584 38 H 5.212770 4.584436 6.350319 0.972474 2.488640 39 H 6.458869 4.491710 4.493266 2.328807 3.846656 40 H 6.949303 2.570411 2.608446 5.836260 5.086037 41 H 8.353294 5.191075 2.597683 4.752870 5.391014 42 H 5.823654 3.155182 5.824999 4.845576 2.127998 43 H 2.452360 6.816073 11.106184 6.150570 6.684070 44 H 8.043704 6.192472 6.756597 4.633362 3.130160 45 H 4.439006 8.714965 12.667337 7.041137 8.082638 46 H 4.898486 7.388278 10.112001 3.882916 5.893073 47 H 6.779920 10.859163 14.518438 8.493569 9.732829 48 H 7.108308 9.846427 12.367442 6.149148 8.028067 6 7 8 9 10 6 N 0.000000 7 N 5.130598 0.000000 8 N 6.980636 2.254748 0.000000 9 N 7.612670 10.699622 12.769883 0.000000 10 C 3.203695 2.980873 4.424137 10.335167 0.000000 11 C 2.491528 4.471249 5.864774 10.046492 1.558355 12 C 3.552040 2.430273 3.603374 10.355084 1.549003 13 C 4.652368 3.361883 4.203480 11.780941 1.536038 14 C 3.034621 5.407088 6.926139 10.128306 2.553861 15 C 1.297493 4.929506 6.487949 8.869690 2.547055 16 C 5.509597 4.206079 4.390755 12.886537 2.574251 17 C 5.475972 3.643550 4.509054 12.168143 2.548476 18 C 1.379310 6.027468 7.803338 6.864805 4.411487 19 C 6.842471 5.100158 4.861040 14.184851 3.864186 20 C 6.815475 4.634086 4.967038 13.524315 3.842717 21 C 6.049907 2.199940 1.323682 12.302855 3.533983 22 C 2.314204 6.502492 7.985710 7.765992 4.791811 23 C 7.380756 5.253336 5.111362 14.450149 4.328391 24 C 2.458302 6.739483 8.670721 5.389313 5.516476 25 C 6.441049 1.321873 1.355381 11.804469 4.085051 26 C 3.736067 7.975161 9.822398 4.831795 6.819252 27 C 2.841597 6.462924 8.567549 4.832244 5.547701 28 C 4.873926 8.822163 10.749094 3.509358 7.912671 29 C 4.224179 7.476960 9.611279 3.509701 6.841965 30 C 5.069769 8.600950 10.653702 2.595168 7.923339 31 C 6.470884 9.732091 11.800482 1.160012 9.244868 32 H 3.327989 4.960927 5.978885 10.940287 2.140712 33 H 2.964853 2.720521 4.198841 9.370253 2.164795 34 H 3.992189 3.305065 3.917076 10.999648 2.197760 35 H 2.808734 5.334818 7.110645 9.347868 2.830124 36 H 4.068735 5.512486 6.830454 11.092209 2.771379 37 H 3.274940 6.411618 7.883688 10.194435 3.500356 38 H 3.769800 1.992225 4.082013 9.654109 1.934947 39 H 5.247347 3.538634 4.824917 11.464476 2.713652 40 H 7.577932 5.923281 5.389261 15.027884 4.725701 41 H 7.554939 5.217198 5.567939 13.930183 4.711449 42 H 6.376050 3.227751 2.152911 12.898989 3.925120 43 H 3.356780 7.350632 8.733168 7.730556 5.807948 44 H 7.162067 2.101104 2.150445 12.002983 4.923946 45 H 4.091001 8.431560 10.132296 5.633760 7.126301 46 H 2.472884 5.647790 7.818814 5.649815 4.745235 47 H 5.836522 9.803175 11.670694 3.492225 8.900463 48 H 4.856605 7.561588 9.750074 3.492463 7.155055 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526794 2.528145 0.000000 14 C 1.532143 3.910983 3.075246 0.000000 15 C 1.507546 2.900955 3.871062 2.495359 0.000000 16 C 3.166635 3.088520 1.393912 3.836905 4.492096 17 C 3.567517 3.638147 1.394851 3.628816 4.912943 18 C 3.672840 4.412563 5.890417 4.293331 2.217687 19 C 4.447604 4.387825 2.448954 4.860078 5.831908 20 C 4.745052 4.797687 2.438530 4.689752 6.168919 21 C 4.829902 2.528360 3.456538 6.032877 5.414470 22 C 3.915445 4.551728 6.182260 4.770521 2.436299 23 C 5.075596 5.073077 2.792453 5.193296 6.529546 24 C 4.941179 5.524712 7.021457 5.352919 3.586028 25 C 5.612405 3.475240 4.082879 6.531321 6.171836 26 C 6.160092 6.704174 8.326897 6.588533 4.722480 27 C 5.226353 5.711734 7.009523 5.442754 4.126754 28 C 7.354066 7.818018 9.424770 7.674216 5.972521 29 C 6.587752 6.982236 8.278078 6.710651 5.511436 30 C 7.538604 7.939850 9.404340 7.728063 6.302939 31 C 8.919312 9.263549 10.706108 9.042069 7.720027 32 H 1.093349 2.820122 2.635361 2.149264 2.110250 33 H 2.842328 1.091639 3.462484 4.184544 2.624784 34 H 2.746590 1.088989 2.863064 4.224714 3.073242 35 H 2.167667 4.191976 3.541139 1.090550 2.755890 36 H 2.171106 4.245466 2.704034 1.092561 3.447548 37 H 2.163649 4.706024 4.017891 1.092471 2.726258 38 H 3.224551 2.424403 2.713399 3.781112 3.754938 39 H 3.755477 3.879924 2.130492 3.635140 4.939386 40 H 5.160322 5.068082 3.424300 5.640296 6.474511 41 H 5.626234 5.705587 3.422498 5.392848 7.024630 42 H 4.988230 2.864110 3.753031 6.272154 5.569775 43 H 4.950272 5.422305 7.181838 5.813745 3.495926 44 H 6.467476 4.458352 4.880842 7.254591 7.021089 45 H 6.338460 6.921651 8.607575 6.861549 4.845847 46 H 4.583653 5.064634 6.148580 4.728646 3.726985 47 H 8.289270 8.743653 10.415973 8.629952 6.865994 48 H 7.055012 7.381811 8.513946 7.065358 6.144670 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796944 0.000000 19 C 1.383874 2.783068 7.992582 0.000000 20 C 2.756262 1.390730 8.135826 2.424668 0.000000 21 C 3.513242 4.145844 6.840019 4.232444 4.778944 22 C 6.655885 7.280912 1.367531 8.011362 8.551162 23 C 2.364893 2.384049 8.635498 1.385958 1.384967 24 C 7.900955 7.770098 1.475710 9.254442 9.142926 25 C 4.685411 4.171459 7.312119 5.296776 4.834407 26 C 9.124473 9.134621 2.509988 10.489724 10.501856 27 C 8.074387 7.529728 2.484105 9.380796 8.907810 28 C 10.313888 10.123485 3.780462 11.671815 11.503568 29 C 9.393253 8.695326 3.763726 10.681431 10.061741 30 C 10.435615 9.928694 4.269672 11.760277 11.305882 31 C 11.783390 11.148095 5.704805 13.093029 12.514811 32 H 2.751408 3.851851 4.310039 3.981759 4.822112 33 H 4.138309 4.472220 3.620790 5.461274 5.724155 34 H 2.923594 4.159671 4.700314 4.202383 5.157169 35 H 4.563393 3.834206 4.110432 5.585219 4.990081 36 H 3.374226 3.007325 5.356607 4.161299 3.855814 37 H 4.556260 4.632443 4.321515 5.524842 5.586060 38 H 3.997421 2.871714 4.913510 5.045312 4.186132 39 H 3.350878 1.082974 6.587724 3.866007 2.145303 40 H 2.151569 3.865455 8.647682 1.082442 3.410001 41 H 3.839308 2.163298 8.902248 3.399920 1.083116 42 H 3.414571 4.632676 7.091778 4.060846 5.146118 43 H 7.573221 8.317973 2.212403 8.918446 9.575401 44 H 5.569877 4.710473 8.037817 6.064840 5.264626 45 H 9.262253 9.535610 2.740297 10.628136 10.875706 46 H 7.297595 6.559042 2.673466 8.561829 7.928756 47 H 11.253154 11.158435 4.654717 12.618741 12.536236 48 H 9.718664 8.766102 4.630886 10.952985 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793324 8.844617 0.000000 24 C 7.844268 2.537823 9.783691 0.000000 25 C 2.091394 7.716395 5.337671 8.016533 0.000000 26 C 8.970041 3.031385 11.090903 1.400557 9.219912 27 C 7.913365 3.763504 9.722079 1.400302 7.723848 28 C 10.000729 4.411475 12.189544 2.421719 10.039196 29 C 9.061366 4.946467 10.952483 2.422072 8.679376 30 C 10.042793 5.207782 12.128150 2.794145 9.795028 31 C 11.274917 6.618956 13.399868 4.229301 10.875783 32 H 4.832803 4.220993 4.847020 5.694017 5.970506 33 H 3.238771 3.841971 6.110407 4.618990 3.884611 34 H 2.644441 4.520565 5.145938 5.959096 4.136297 35 H 6.343660 4.880918 5.734580 4.919115 6.513721 36 H 6.019757 5.791717 4.337003 6.413611 6.495848 37 H 6.910572 4.656818 5.955423 5.393369 7.551942 38 H 3.704343 5.656443 5.086943 5.589517 3.184005 39 H 4.594760 7.261948 3.369084 7.390188 4.181301 40 H 4.723403 8.516575 2.161419 9.974067 6.027788 41 H 5.582986 9.420937 2.144300 9.812202 5.307666 42 H 1.080323 6.936739 4.875495 8.215097 3.150751 43 H 7.627759 1.079890 9.814906 2.942618 8.521020 44 H 3.135671 8.553282 5.901058 8.606361 1.080418 45 H 9.185560 2.744360 11.344474 2.162236 9.660197 46 H 7.223509 4.025699 8.807928 2.146647 6.914786 47 H 10.900848 5.074529 13.184993 3.404342 11.001752 48 H 9.328776 5.884763 11.093791 3.405026 8.708894 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803706 6.149702 8.073700 7.528171 8.391182 33 H 5.758987 4.830368 6.833908 6.069114 6.967539 34 H 7.025232 6.364561 8.232660 7.674758 8.519443 35 H 6.212827 4.763166 7.164314 5.943753 7.049529 36 H 7.669921 6.423785 8.739145 7.662523 8.737054 37 H 6.492223 5.654959 7.606752 6.901570 7.786412 38 H 6.949023 5.179041 7.790957 6.255595 7.490774 39 H 8.783234 6.971780 9.664339 8.044705 9.337179 40 H 11.151324 10.207997 12.382151 11.535893 12.559320 41 H 11.193950 9.449615 12.122887 10.524910 11.819768 42 H 9.272529 8.450161 10.385369 9.655742 10.560099 43 H 2.929267 4.299311 4.257656 5.299974 5.282679 44 H 9.813522 8.163116 10.525537 8.999566 10.154496 45 H 1.084249 3.402156 2.131713 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282006 3.310857 0.000000 34 H 9.883796 2.593218 1.778189 0.000000 35 H 8.298870 3.058448 4.284846 4.731610 0.000000 36 H 10.024788 2.492393 4.744211 4.530220 1.775857 37 H 9.105294 2.474207 4.898335 4.856635 1.774408 38 H 8.657891 4.034871 2.573320 3.479220 3.482196 39 H 10.487600 4.308058 4.508509 4.616919 3.521128 40 H 13.918789 4.511529 6.141414 4.677852 6.460468 41 H 12.965127 5.798259 6.571228 6.156894 5.546295 42 H 11.840441 4.756660 3.631754 2.540477 6.742615 43 H 6.622554 5.156265 4.672220 5.294780 5.939024 44 H 11.140105 6.907527 4.774922 5.187968 7.120493 45 H 4.583586 6.827913 6.013252 7.077911 6.644948 46 H 4.597192 5.590522 4.285518 5.829628 3.961900 47 H 2.675919 8.947386 7.748310 9.090574 8.164290 48 H 2.675822 8.060453 6.519990 8.177827 6.189166 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816083 0.000000 39 H 3.154527 4.692980 2.392708 0.000000 40 H 4.968652 6.177940 6.022878 4.948371 0.000000 41 H 4.521315 6.287848 4.732924 2.493790 4.298143 42 H 6.245765 7.043007 4.521812 5.253162 4.320220 43 H 6.830249 5.623392 6.644926 8.319744 9.356409 44 H 7.183627 8.308047 3.707805 4.555744 6.826809 45 H 7.949602 6.654723 7.500743 9.294882 11.201960 46 H 5.632680 5.100925 4.220567 5.945012 9.441342 47 H 9.706918 8.492550 8.837164 10.725137 13.291806 48 H 7.933145 7.349441 6.311142 8.010011 11.864737 41 42 43 44 45 41 H 0.000000 42 H 6.040922 0.000000 43 H 10.464138 7.607851 0.000000 44 H 5.538148 4.166698 9.360891 0.000000 45 H 11.637418 9.366172 2.295053 10.335549 0.000000 46 H 8.426566 7.829569 4.766097 7.323934 4.295010 47 H 13.175865 11.238879 4.714311 11.498375 2.454713 48 H 10.460504 10.016697 6.315901 8.905884 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833815 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8549522099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8128377871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1609 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000718 -0.000003733 -0.000002416 2 9 0.000000334 -0.000002159 -0.000000714 3 9 -0.000000223 0.000002125 0.000000644 4 8 0.000000308 0.000001740 0.000000741 5 7 0.000001087 -0.000001162 0.000003162 6 7 0.000000548 0.000000104 -0.000002055 7 7 0.000000125 0.000000619 0.000004518 8 7 -0.000000154 -0.000000329 0.000006007 9 7 -0.000000035 0.000002143 -0.000000677 10 6 -0.000000417 0.000000460 0.000000215 11 6 0.000000005 -0.000000482 -0.000001867 12 6 0.000000010 -0.000001172 0.000001809 13 6 -0.000000159 0.000000692 -0.000000211 14 6 -0.000000253 0.000001109 -0.000003197 15 6 -0.000000055 -0.000001455 -0.000001284 16 6 -0.000000544 -0.000001015 0.000000365 17 6 -0.000000136 0.000002303 0.000000947 18 6 -0.000000263 -0.000002092 -0.000002305 19 6 0.000000877 -0.000000156 0.000000675 20 6 -0.000000837 0.000002988 0.000000808 21 6 0.000000300 -0.000001805 0.000003991 22 6 0.000000476 -0.000003003 -0.000001953 23 6 -0.000000530 0.000001676 -0.000000367 24 6 0.000000146 -0.000000685 -0.000001518 25 6 -0.000000228 0.000000289 0.000005625 26 6 0.000000446 -0.000001844 -0.000001806 27 6 -0.000000185 0.000000832 -0.000001108 28 6 0.000000301 -0.000001194 -0.000001475 29 6 -0.000000419 0.000001727 -0.000000726 30 6 -0.000000027 0.000000751 -0.000001235 31 6 -0.000000791 0.000001056 -0.000000682 32 1 0.000000282 -0.000001312 -0.000002347 33 1 0.000000264 -0.000001634 0.000001565 34 1 0.000000649 -0.000002618 0.000001124 35 1 -0.000000400 0.000002226 -0.000002810 36 1 -0.000000288 0.000001847 -0.000003014 37 1 -0.000000286 0.000000772 -0.000004434 38 1 -0.000000428 0.000001743 0.000001952 39 1 -0.000000707 0.000003513 0.000000858 40 1 0.000000048 -0.000001205 -0.000000257 41 1 -0.000000767 0.000004356 0.000000941 42 1 0.000000712 -0.000002826 0.000003796 43 1 0.000000645 -0.000004467 -0.000002361 44 1 -0.000000130 0.000001646 0.000006628 45 1 0.000000511 -0.000003053 -0.000002846 46 1 -0.000000262 0.000001631 -0.000000444 47 1 0.000000276 -0.000001853 -0.000002225 48 1 -0.000000544 0.000002907 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000658 RMS 0.000000146 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.02D-10 DEPred=-2.97D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.05091833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30333 0.69667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 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-0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 0.00000 -0.00000 0.02393 D103 0.00928 0.00000 -0.00000 0.00000 -0.00000 0.00928 D104 -3.11927 0.00000 -0.00000 0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 -0.00000 0.00000 -0.00610 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.330348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700317 2.596324 2 9 0 -3.549656 -1.001954 1.765932 3 9 0 -6.991699 -0.957354 -1.399699 4 8 0 -0.814814 0.237155 -1.265057 5 7 0 -2.120086 2.019279 0.700894 6 7 0 1.556016 -1.052323 0.249757 7 7 0 -1.849507 2.725924 -0.421317 8 7 0 -3.659685 3.572218 0.623161 9 7 0 8.633967 0.988829 -1.670935 10 6 0 -1.514322 -0.222088 -0.134171 11 6 0 -0.878585 -1.580398 0.289270 12 6 0 -1.368043 0.817733 1.004595 13 6 0 -2.998793 -0.433059 -0.467714 14 6 0 -0.819069 -2.561695 -0.885879 15 6 0 0.489746 -1.407757 0.898005 16 6 0 -3.943012 -0.807250 0.486971 17 6 0 -3.470923 -0.246557 -1.766913 18 6 0 2.659367 -0.983871 1.074637 19 6 0 -5.286038 -0.989758 0.207543 20 6 0 -4.810019 -0.418991 -2.100409 21 6 0 -3.204826 2.529840 1.300425 22 6 0 2.418028 -1.299691 2.383131 23 6 0 -5.695239 -0.787694 -1.101122 24 6 0 3.954488 -0.573914 0.498167 25 6 0 -2.799882 3.644693 -0.422088 26 6 0 5.152636 -0.726770 1.207137 27 6 0 3.991130 -0.017030 -0.786116 28 6 0 6.358190 -0.324461 0.655371 29 6 0 5.191260 0.386782 -1.349504 30 6 0 6.380399 0.235402 -0.627536 31 6 0 7.626685 0.651786 -1.204657 32 1 0 -1.529851 -1.997153 1.062304 33 1 0 -0.314016 1.082032 1.108759 34 1 0 -1.736512 0.429530 1.952976 35 1 0 -0.160776 -2.178955 -1.666558 36 1 0 -1.815346 -2.714757 -1.307416 37 1 0 -0.436314 -3.526769 -0.545842 38 1 0 -1.013348 1.183822 -1.365618 39 1 0 -2.758272 0.035161 -2.532155 40 1 0 -5.982869 -1.277128 0.984412 41 1 0 -5.163863 -0.271775 -3.113456 42 1 0 -3.614345 2.120789 2.212603 43 1 0 3.102982 -1.306469 3.217968 44 1 0 -2.867307 4.390598 -1.200793 45 1 0 5.153033 -1.174247 2.194739 46 1 0 3.064944 0.097444 -1.336521 47 1 0 7.281099 -0.447620 1.210383 48 1 0 5.211001 0.819605 -2.343220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447674 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599520 4.266339 6.292764 0.000000 5 N 5.073849 3.507966 6.083210 2.957138 0.000000 6 N 2.560102 5.326276 8.705927 3.094875 4.811652 7 N 5.960396 4.644528 6.400461 2.824262 1.353484 8 N 7.159527 4.716045 5.975893 4.772976 2.188155 9 N 9.347887 12.814676 15.748734 9.487318 11.060608 10 C 3.850959 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106404 6.372673 2.392384 3.829940 12 C 3.663094 2.941145 6.368443 2.407166 1.449661 13 C 5.014997 2.369867 4.133616 2.419650 2.855124 14 C 3.920802 4.113514 6.398381 2.824422 5.019544 15 C 1.744963 4.151475 7.839281 3.014374 4.312152 16 C 5.234457 1.352176 3.588391 3.734435 3.370176 17 C 6.251624 3.613560 3.610532 2.746043 3.612318 18 C 2.534283 6.247414 9.963238 4.362913 5.657011 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134005 4.585651 21 C 5.943259 3.578991 5.813053 4.189302 1.340436 22 C 1.715501 6.006899 10.147412 5.111012 5.868558 23 C 7.498076 3.587400 1.341171 4.989563 4.889588 24 C 3.981524 7.622507 11.116111 5.149081 6.608040 25 C 7.097791 5.190464 6.301260 4.032667 2.089301 26 C 4.705410 8.724555 12.423108 6.530800 7.790350 27 C 4.969006 8.021626 11.040074 4.836434 6.610955 28 C 6.079410 9.992885 13.521960 7.446841 8.796384 29 C 6.287235 9.382864 12.256986 6.008531 7.766915 30 C 6.759307 10.289108 13.447375 7.223402 8.786649 31 C 8.190311 11.682031 14.707975 8.451892 10.025005 32 H 2.775148 2.359052 6.080660 3.304545 4.075625 33 H 3.334016 3.904387 7.419090 2.568972 2.075253 34 H 3.346778 2.317676 6.385989 3.352949 2.059646 35 H 4.388143 4.965060 6.944424 2.535066 5.202778 36 H 4.787427 3.922626 5.467322 3.117154 5.151434 37 H 3.827406 4.627298 7.092533 3.850669 5.928582 38 H 5.212766 4.584439 6.350312 0.972474 2.488640 39 H 6.458875 4.491709 4.493266 2.328813 3.846636 40 H 6.949301 2.570413 2.608444 5.836262 5.086037 41 H 8.353301 5.191075 2.597684 4.752874 5.390989 42 H 5.823648 3.155190 5.824964 4.845572 2.127998 43 H 2.452359 6.816064 11.106184 6.150562 6.684064 44 H 8.043701 6.192469 6.756534 4.633351 3.130160 45 H 4.439004 8.714950 12.667341 7.041125 8.082602 46 H 4.898489 7.388289 10.112005 3.882930 5.893135 47 H 6.779920 10.859152 14.518440 8.493558 9.732803 48 H 7.108311 9.846436 12.367444 6.149157 8.028119 6 7 8 9 10 6 N 0.000000 7 N 5.130602 0.000000 8 N 6.980641 2.254748 0.000000 9 N 7.612670 10.699639 12.769911 0.000000 10 C 3.203696 2.980869 4.424126 10.335169 0.000000 11 C 2.491527 4.471246 5.864764 10.046490 1.558355 12 C 3.552043 2.430273 3.603374 10.355092 1.549003 13 C 4.652369 3.361872 4.203455 11.780942 1.536038 14 C 3.034618 5.407082 6.926124 10.128298 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547054 16 C 5.509596 4.206075 4.390736 12.886538 2.574251 17 C 5.475978 3.643523 4.509005 12.168144 2.548477 18 C 1.379310 6.027471 7.803345 6.864805 4.411486 19 C 6.842470 5.100147 4.861007 14.184851 3.864185 20 C 6.815482 4.634055 4.966976 13.524317 3.842718 21 C 6.049910 2.199939 1.323682 12.302874 3.533975 22 C 2.314204 6.502489 7.985711 7.765994 4.791807 23 C 7.380759 5.253313 5.111308 14.450151 4.328392 24 C 2.458302 6.739491 8.670735 5.389313 5.516476 25 C 6.441054 1.321873 1.355381 11.804496 4.085040 26 C 3.736072 7.975147 9.822388 4.831795 6.819247 27 C 2.841592 6.462966 8.567598 4.832244 5.547710 28 C 4.873929 8.822154 10.749091 3.509357 7.912667 29 C 4.224175 7.477000 9.611329 3.509702 6.841972 30 C 5.069768 8.600964 10.653726 2.595168 7.923341 31 C 6.470883 9.732107 11.800508 1.160012 9.244869 32 H 3.327989 4.960924 5.978874 10.940286 2.140712 33 H 2.964857 2.720524 4.198849 9.370261 2.164795 34 H 3.992190 3.305066 3.917076 10.999653 2.197761 35 H 2.808726 5.334818 7.110638 9.347854 2.830128 36 H 4.068730 5.512473 6.830430 11.092197 2.771375 37 H 3.274942 6.411613 7.883673 10.194432 3.500355 38 H 3.769803 1.992221 4.082006 9.654115 1.934946 39 H 5.247356 3.538601 4.824866 11.464479 2.713654 40 H 7.577932 5.923275 5.389234 15.027885 4.725701 41 H 7.554948 5.217160 5.567867 13.930186 4.711450 42 H 6.376052 3.227751 2.152911 12.899005 3.925113 43 H 3.356780 7.350629 8.733171 7.730560 5.807944 44 H 7.162071 2.101104 2.150446 12.003014 4.923934 45 H 4.091008 8.431527 10.132264 5.633758 7.126293 46 H 2.472874 5.647861 7.818889 5.649816 4.745252 47 H 5.836526 9.803153 11.670676 3.492224 8.900456 48 H 4.856599 7.561649 9.750146 3.492463 7.155067 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166632 3.088522 1.393913 3.836902 4.492093 17 C 3.567525 3.638141 1.394850 3.628831 4.912949 18 C 3.672840 4.412563 5.890417 4.293329 2.217686 19 C 4.447603 4.387824 2.448954 4.860079 5.831907 20 C 4.745061 4.797680 2.438531 4.689770 6.168927 21 C 4.829896 2.528359 3.456520 6.032868 5.414469 22 C 3.915445 4.551723 6.182258 4.770522 2.436298 23 C 5.075601 5.073073 2.792453 5.193308 6.529551 24 C 4.941178 5.524715 7.021458 5.352916 3.586028 25 C 5.612396 3.475239 4.082855 6.531307 6.171834 26 C 6.160096 6.704160 8.326895 6.588545 4.722483 27 C 5.226347 5.711761 7.009528 5.442729 4.126751 28 C 7.354069 7.818007 9.424768 7.674225 5.972523 29 C 6.587746 6.982260 8.278083 6.710628 5.511434 30 C 7.538602 7.939856 9.404341 7.728056 6.302939 31 C 8.919310 9.263556 10.706108 9.042060 7.720026 32 H 1.093349 2.820123 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863066 4.224716 3.073241 35 H 2.167667 4.191979 3.541146 1.090550 2.755886 36 H 2.171105 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726261 38 H 3.224551 2.424404 2.713397 3.781110 3.754938 39 H 3.755489 3.879917 2.130492 3.635162 4.939396 40 H 5.160321 5.068084 3.424301 5.640295 6.474510 41 H 5.626246 5.705578 3.422498 5.392872 7.024640 42 H 4.988224 2.864108 3.753018 6.272146 5.569772 43 H 4.950271 5.422299 7.181835 5.813746 3.495925 44 H 6.467465 4.458351 4.880815 7.254573 7.021088 45 H 6.338469 6.921622 8.607571 6.861576 4.845853 46 H 4.583642 5.064682 6.148590 4.728600 3.726980 47 H 8.289275 8.743633 10.415968 8.629969 6.865997 48 H 7.055003 7.381848 8.513953 7.065322 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796947 0.000000 19 C 1.383874 2.783068 7.992580 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513231 4.145811 6.840023 4.232422 4.778903 22 C 6.655881 7.280913 1.367531 8.011359 8.551166 23 C 2.364894 2.384049 8.635500 1.385958 1.384967 24 C 7.900954 7.770101 1.475710 9.254442 9.142930 25 C 4.685395 4.171412 7.312126 5.296748 4.834350 26 C 9.124468 9.134623 2.509989 10.489721 10.501860 27 C 8.074393 7.529733 2.484105 9.380800 8.907815 28 C 10.313885 10.123487 3.780463 11.671813 11.503571 29 C 9.393257 8.695330 3.763726 10.681434 10.061745 30 C 10.435616 9.928696 4.269673 11.760277 11.305885 31 C 11.783391 11.148096 5.704806 13.093028 12.514813 32 H 2.751404 3.851858 4.310039 3.981758 4.822121 33 H 4.138311 4.472214 3.620791 5.461272 5.724148 34 H 2.923600 4.159669 4.700312 4.202385 5.157166 35 H 4.563395 3.834228 4.110424 5.585226 4.990106 36 H 3.374222 3.007338 5.356604 4.161300 3.855833 37 H 4.556250 4.632456 4.321519 5.524837 5.586076 38 H 3.997422 2.871705 4.913510 5.045310 4.186123 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414563 4.632649 7.091780 4.060827 5.146085 43 H 7.573216 8.317973 2.212404 8.918443 9.575403 44 H 5.569857 4.710419 8.037825 6.064808 5.264559 45 H 9.262246 9.535613 2.740299 10.628131 10.875712 46 H 7.297605 6.559049 2.673466 8.561836 7.928762 47 H 11.253148 11.158436 4.654718 12.618737 12.536239 48 H 9.718672 8.766107 4.630886 10.952990 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793288 8.844618 0.000000 24 C 7.844277 2.537823 9.783693 0.000000 25 C 2.091393 7.716396 5.337624 8.016547 0.000000 26 C 8.970027 3.031382 11.090904 1.400558 9.219902 27 C 7.913406 3.763508 9.722083 1.400302 7.723897 28 C 10.000721 4.411474 12.189545 2.421720 10.039193 29 C 9.061407 4.946470 10.952486 2.422072 8.679426 30 C 10.042810 5.207784 12.128151 2.794146 9.795052 31 C 11.274935 6.618957 13.399869 4.229301 10.875809 32 H 4.832795 4.220994 4.847026 5.694017 5.970496 33 H 3.238775 3.841965 6.110402 4.618994 3.884617 34 H 2.644442 4.520558 5.145937 5.959098 4.136297 35 H 6.343656 4.880913 5.734597 4.919104 6.513713 36 H 6.019742 5.791719 4.337015 6.413605 6.495823 37 H 6.910562 4.656826 5.955431 5.393371 7.551928 38 H 3.704338 5.656439 5.086937 5.589519 3.183997 39 H 4.594725 7.261953 3.369083 7.390194 4.181248 40 H 4.723388 8.516572 2.161418 9.974067 6.027767 41 H 5.582939 9.420942 2.144300 9.812208 5.307597 42 H 1.080323 6.936735 4.875465 8.215105 3.150750 43 H 7.627758 1.079889 9.814905 2.942621 8.521022 44 H 3.135670 8.553284 5.901003 8.606377 1.080418 45 H 9.185525 2.744354 11.344476 2.162237 9.660167 46 H 7.223576 4.025704 8.807933 2.146646 6.914864 47 H 10.900826 5.074526 13.184994 3.404342 11.001735 48 H 9.328837 5.884768 11.093795 3.405026 8.708967 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149697 8.073703 7.528167 8.391181 33 H 5.758969 4.830402 6.833895 6.069144 6.967547 34 H 7.025216 6.364584 8.232648 7.674779 8.519447 35 H 6.212834 4.763132 7.164316 5.943721 7.049515 36 H 7.669931 6.423757 8.739151 7.662497 8.737043 37 H 6.492249 5.654932 7.606772 6.901547 7.786411 38 H 6.949013 5.179061 7.790950 6.255614 7.490779 39 H 8.783240 6.971787 9.664344 8.044710 9.337183 40 H 11.151321 10.208001 12.382148 11.535897 12.559321 41 H 11.193957 9.449619 12.122893 10.524913 11.819772 42 H 9.272513 8.450198 10.385359 9.655779 10.560113 43 H 2.929261 4.299320 4.257655 5.299982 5.282683 44 H 9.813514 8.163168 10.525537 8.999620 10.154523 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282014 3.310859 0.000000 34 H 9.883801 2.593221 1.778188 0.000000 35 H 8.298856 3.058448 4.284846 4.731613 0.000000 36 H 10.024776 2.492395 4.744207 4.530222 1.775857 37 H 9.105291 2.474203 4.898337 4.856635 1.774408 38 H 8.657896 4.034870 2.573319 3.479222 3.482199 39 H 10.487603 4.308068 4.508501 4.616916 3.521158 40 H 13.918790 4.511527 6.141416 4.677857 6.460472 41 H 12.965130 5.798270 6.571218 6.156889 5.546326 42 H 11.840456 4.756653 3.631757 2.540476 6.742612 43 H 6.622558 5.156266 4.672214 5.294772 5.939019 44 H 11.140135 6.907514 4.774928 5.187968 7.120483 45 H 4.583585 6.827922 6.013217 7.077880 6.644969 46 H 4.597191 5.590513 4.285578 5.829670 3.961841 47 H 2.675919 8.947392 7.748286 9.090553 8.164301 48 H 2.675821 8.060446 6.520034 8.177860 6.189121 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154544 4.693002 2.392695 0.000000 40 H 4.968652 6.177931 6.022877 4.948371 0.000000 41 H 4.521339 6.287872 4.732913 2.493789 4.298143 42 H 6.245753 7.042997 4.521809 5.253135 4.320208 43 H 6.830251 5.623399 6.644922 8.319747 9.356406 44 H 7.183597 8.308031 3.707795 4.555682 6.826783 45 H 7.949627 6.654769 7.500726 9.294888 11.201955 46 H 5.632633 5.100873 4.220608 5.945020 9.441350 47 H 9.706933 8.492582 8.837151 10.725141 13.291802 48 H 7.933105 7.349401 6.311171 8.010016 11.864744 41 42 43 44 45 41 H 0.000000 42 H 6.040883 0.000000 43 H 10.464141 7.607848 0.000000 44 H 5.538065 4.166698 9.360896 0.000000 45 H 11.637428 9.366136 2.295036 10.335521 0.000000 46 H 8.426570 7.829630 4.766109 7.324014 4.295010 47 H 13.175871 11.238856 4.714306 11.498359 2.454712 48 H 10.460505 10.016752 6.315912 8.905963 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560265218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8139120280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000580 -0.000003540 -0.000002342 2 9 0.000000387 -0.000002315 -0.000000425 3 9 -0.000000320 0.000002063 0.000000520 4 8 -0.000000257 0.000001627 0.000000637 5 7 0.000000385 -0.000000831 0.000003327 6 7 0.000000131 -0.000000370 -0.000001710 7 7 -0.000000091 0.000000549 0.000004287 8 7 0.000000168 -0.000000683 0.000005793 9 7 -0.000000307 0.000001987 -0.000000623 10 6 -0.000000043 0.000000204 0.000000165 11 6 0.000000013 -0.000000409 -0.000001791 12 6 0.000000226 -0.000001290 0.000001597 13 6 -0.000000102 0.000000660 0.000000189 14 6 -0.000000274 0.000001164 -0.000003146 15 6 0.000000115 -0.000001295 -0.000001831 16 6 0.000000020 -0.000000605 -0.000000009 17 6 -0.000000381 0.000002426 0.000000691 18 6 0.000000175 -0.000001576 -0.000001871 19 6 0.000000155 -0.000000163 0.000000138 20 6 -0.000000538 0.000002952 0.000000705 21 6 0.000000410 -0.000001761 0.000004248 22 6 0.000000560 -0.000003299 -0.000002214 23 6 -0.000000343 0.000001630 0.000000327 24 6 0.000000099 -0.000000805 -0.000001581 25 6 0.000000046 0.000000590 0.000005690 26 6 0.000000275 -0.000001802 -0.000002056 27 6 -0.000000167 0.000000885 -0.000000880 28 6 0.000000199 -0.000001110 -0.000001779 29 6 -0.000000346 0.000001639 -0.000000625 30 6 -0.000000126 0.000000628 -0.000001089 31 6 -0.000000325 0.000001324 -0.000000793 32 1 0.000000226 -0.000001394 -0.000002233 33 1 0.000000294 -0.000001540 0.000001652 34 1 0.000000509 -0.000002598 0.000001106 35 1 -0.000000439 0.000002216 -0.000002782 36 1 -0.000000374 0.000001789 -0.000003091 37 1 -0.000000235 0.000000712 -0.000004507 38 1 -0.000000318 0.000001825 0.000001945 39 1 -0.000000578 0.000003461 0.000000814 40 1 0.000000179 -0.000001185 -0.000000186 41 1 -0.000000743 0.000004310 0.000000974 42 1 0.000000615 -0.000002893 0.000003846 43 1 0.000000726 -0.000004464 -0.000002371 44 1 -0.000000141 0.000001665 0.000006701 45 1 0.000000500 -0.000003143 -0.000002707 46 1 -0.000000295 0.000001682 -0.000000466 47 1 0.000000279 -0.000001888 -0.000002228 48 1 -0.000000526 0.000002971 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000021 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= -6.05D-11 DEPred=-8.33D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.31913149D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03750 -0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.985706D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700317 2.596324 2 9 0 -3.549654 -1.001959 1.765931 3 9 0 -6.991700 -0.957346 -1.399697 4 8 0 -0.814814 0.237154 -1.265057 5 7 0 -2.120086 2.019278 0.700894 6 7 0 1.556017 -1.052323 0.249757 7 7 0 -1.849508 2.725923 -0.421318 8 7 0 -3.659687 3.572215 0.623160 9 7 0 8.633967 0.988830 -1.670934 10 6 0 -1.514321 -0.222089 -0.134171 11 6 0 -0.878585 -1.580399 0.289270 12 6 0 -1.368042 0.817732 1.004595 13 6 0 -2.998792 -0.433059 -0.467714 14 6 0 -0.819068 -2.561696 -0.885879 15 6 0 0.489746 -1.407758 0.898005 16 6 0 -3.943011 -0.807252 0.486971 17 6 0 -3.470923 -0.246554 -1.766912 18 6 0 2.659367 -0.983871 1.074637 19 6 0 -5.286037 -0.989758 0.207544 20 6 0 -4.810020 -0.418984 -2.100408 21 6 0 -3.204827 2.529838 1.300424 22 6 0 2.418028 -1.299691 2.383131 23 6 0 -5.695240 -0.787689 -1.101121 24 6 0 3.954488 -0.573914 0.498168 25 6 0 -2.799884 3.644690 -0.422088 26 6 0 5.152635 -0.726765 1.207139 27 6 0 3.991131 -0.017035 -0.786118 28 6 0 6.358190 -0.324457 0.655374 29 6 0 5.191261 0.386777 -1.349506 30 6 0 6.380400 0.235403 -0.627536 31 6 0 7.626685 0.651786 -1.204657 32 1 0 -1.529850 -1.997154 1.062303 33 1 0 -0.314016 1.082031 1.108759 34 1 0 -1.736511 0.429529 1.952976 35 1 0 -0.160774 -2.178956 -1.666557 36 1 0 -1.815345 -2.714757 -1.307418 37 1 0 -0.436315 -3.526770 -0.545843 38 1 0 -1.013349 1.183820 -1.365619 39 1 0 -2.758273 0.035166 -2.532154 40 1 0 -5.982869 -1.277129 0.984412 41 1 0 -5.163864 -0.271765 -3.113454 42 1 0 -3.614345 2.120787 2.212603 43 1 0 3.102982 -1.306469 3.217969 44 1 0 -2.867310 4.390595 -1.200794 45 1 0 5.153032 -1.174239 2.194743 46 1 0 3.064945 0.097436 -1.336524 47 1 0 7.281098 -0.447612 1.210387 48 1 0 5.211002 0.819597 -2.343223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599519 4.266339 6.292764 0.000000 5 N 5.073848 3.507969 6.083206 2.957138 0.000000 6 N 2.560102 5.326274 8.705928 3.094875 4.811652 7 N 5.960395 4.644530 6.400456 2.824263 1.353484 8 N 7.159526 4.716047 5.975884 4.772976 2.188156 9 N 9.347887 12.814675 15.748734 9.487318 11.060608 10 C 3.850958 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106403 6.372675 2.392383 3.829940 12 C 3.663093 2.941147 6.368442 2.407166 1.449661 13 C 5.014996 2.369867 4.133616 2.419650 2.855123 14 C 3.920802 4.113512 6.398384 2.824421 5.019544 15 C 1.744963 4.151473 7.839282 3.014374 4.312152 16 C 5.234456 1.352176 3.588391 3.734435 3.370177 17 C 6.251624 3.613560 3.610532 2.746042 3.612315 18 C 2.534283 6.247412 9.963239 4.362913 5.657010 19 C 6.542920 2.333184 2.343834 4.864741 4.395559 20 C 7.400461 4.108158 2.353839 4.134005 4.585647 21 C 5.943258 3.578994 5.813047 4.189302 1.340436 22 C 1.715501 6.006897 10.147412 5.111011 5.868557 23 C 7.498077 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622506 11.116111 5.149080 6.608040 25 C 7.097791 5.190466 6.301252 4.032667 2.089301 26 C 4.705410 8.724553 12.423109 6.530799 7.790347 27 C 4.969006 8.021626 11.040074 4.836435 6.610957 28 C 6.079410 9.992884 13.521961 7.446841 8.796381 29 C 6.287235 9.382864 12.256987 6.008532 7.766916 30 C 6.759307 10.289107 13.447376 7.223401 8.786648 31 C 8.190311 11.682031 14.707975 8.451892 10.025004 32 H 2.775148 2.359049 6.080661 3.304544 4.075626 33 H 3.334015 3.904388 7.419089 2.568972 2.075253 34 H 3.346777 2.317678 6.385988 3.352949 2.059646 35 H 4.388143 4.965059 6.944429 2.535066 5.202779 36 H 4.787428 3.922624 5.467326 3.117152 5.151434 37 H 3.827407 4.627294 7.092536 3.850669 5.928582 38 H 5.212766 4.584439 6.350309 0.972474 2.488641 39 H 6.458876 4.491709 4.493266 2.328813 3.846633 40 H 6.949300 2.570413 2.608444 5.836262 5.086037 41 H 8.353302 5.191075 2.597685 4.752874 5.390985 42 H 5.823646 3.155193 5.824959 4.845572 2.127998 43 H 2.452359 6.816062 11.106184 6.150562 6.684063 44 H 8.043701 6.192471 6.756525 4.633351 3.130160 45 H 4.439004 8.714947 12.667342 7.041124 8.082597 46 H 4.898489 7.388290 10.112006 3.882931 5.893139 47 H 6.779920 10.859150 14.518441 8.493557 9.732800 48 H 7.108311 9.846437 12.367445 6.149157 8.028121 6 7 8 9 10 6 N 0.000000 7 N 5.130603 0.000000 8 N 6.980641 2.254748 0.000000 9 N 7.612670 10.699639 12.769912 0.000000 10 C 3.203696 2.980868 4.424125 10.335169 0.000000 11 C 2.491527 4.471246 5.864763 10.046490 1.558355 12 C 3.552042 2.430273 3.603374 10.355091 1.549003 13 C 4.652369 3.361871 4.203452 11.780942 1.536038 14 C 3.034618 5.407082 6.926123 10.128298 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509595 4.206075 4.390735 12.886537 2.574251 17 C 5.475979 3.643519 4.508999 12.168145 2.548476 18 C 1.379310 6.027471 7.803345 6.864805 4.411486 19 C 6.842470 5.100145 4.861003 14.184851 3.864185 20 C 6.815483 4.634050 4.966967 13.524317 3.842718 21 C 6.049910 2.199939 1.323682 12.302874 3.533974 22 C 2.314204 6.502489 7.985711 7.765994 4.791806 23 C 7.380760 5.253309 5.111300 14.450151 4.328392 24 C 2.458302 6.739491 8.670736 5.389313 5.516476 25 C 6.441054 1.321873 1.355381 11.804497 4.085040 26 C 3.736072 7.975145 9.822386 4.831795 6.819246 27 C 2.841591 6.462969 8.567601 4.832244 5.547710 28 C 4.873929 8.822153 10.749090 3.509357 7.912667 29 C 4.224175 7.477002 9.611332 3.509702 6.841973 30 C 5.069768 8.600965 10.653726 2.595168 7.923341 31 C 6.470883 9.732107 11.800509 1.160012 9.244869 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964856 2.720524 4.198850 9.370260 2.164795 34 H 3.992190 3.305066 3.917076 10.999652 2.197761 35 H 2.808725 5.334818 7.110638 9.347853 2.830129 36 H 4.068730 5.512471 6.830427 11.092196 2.771375 37 H 3.274943 6.411613 7.883671 10.194434 3.500355 38 H 3.769803 1.992222 4.082006 9.654115 1.934946 39 H 5.247357 3.538595 4.824859 11.464480 2.713654 40 H 7.577932 5.923274 5.389232 15.027885 4.725701 41 H 7.554949 5.217153 5.567856 13.930187 4.711450 42 H 6.376051 3.227751 2.152911 12.899005 3.925113 43 H 3.356780 7.350629 8.733171 7.730560 5.807944 44 H 7.162072 2.101104 2.150446 12.003016 4.923933 45 H 4.091009 8.431524 10.132261 5.633758 7.126292 46 H 2.472873 5.647866 7.818895 5.649816 4.745253 47 H 5.836527 9.803150 11.670673 3.492224 8.900455 48 H 4.856598 7.561653 9.750151 3.492464 7.155068 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836901 4.492093 17 C 3.567527 3.638140 1.394850 3.628834 4.912950 18 C 3.672840 4.412562 5.890417 4.293329 2.217686 19 C 4.447603 4.387824 2.448954 4.860080 5.831907 20 C 4.745063 4.797678 2.438531 4.689774 6.168928 21 C 4.829895 2.528359 3.456519 6.032867 5.414468 22 C 3.915445 4.551722 6.182258 4.770522 2.436298 23 C 5.075603 5.073072 2.792453 5.193311 6.529551 24 C 4.941178 5.524714 7.021458 5.352916 3.586028 25 C 5.612395 3.475239 4.082853 6.531306 6.171835 26 C 6.160096 6.704157 8.326894 6.588546 4.722483 27 C 5.226346 5.711762 7.009528 5.442727 4.126751 28 C 7.354069 7.818005 9.424767 7.674226 5.972524 29 C 6.587746 6.982261 8.278083 6.710626 5.511433 30 C 7.538602 7.939855 9.404341 7.728056 6.302939 31 C 8.919310 9.263555 10.706108 9.042060 7.720026 32 H 1.093349 2.820124 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863067 4.224716 3.073241 35 H 2.167667 4.191979 3.541148 1.090550 2.755886 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224550 2.424405 2.713396 3.781109 3.754939 39 H 3.755491 3.879915 2.130492 3.635165 4.939398 40 H 5.160321 5.068084 3.424301 5.640296 6.474510 41 H 5.626248 5.705576 3.422498 5.392877 7.024642 42 H 4.988224 2.864108 3.753017 6.272145 5.569772 43 H 4.950271 5.422298 7.181835 5.813746 3.495925 44 H 6.467464 4.458351 4.880813 7.254572 7.021088 45 H 6.338469 6.921619 8.607570 6.861578 4.845853 46 H 4.583641 5.064685 6.148591 4.728597 3.726980 47 H 8.289275 8.743630 10.415968 8.629970 6.865997 48 H 7.055003 7.381850 8.513953 7.065320 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796948 0.000000 19 C 1.383874 2.783068 7.992580 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513231 4.145806 6.840022 4.232420 4.778897 22 C 6.655881 7.280914 1.367531 8.011358 8.551166 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900953 7.770101 1.475710 9.254442 9.142931 25 C 4.685394 4.171405 7.312126 5.296744 4.834341 26 C 9.124467 9.134623 2.509989 10.489720 10.501861 27 C 8.074393 7.529734 2.484105 9.380800 8.907816 28 C 10.313884 10.123487 3.780463 11.671812 11.503572 29 C 9.393257 8.695330 3.763726 10.681434 10.061745 30 C 10.435615 9.928697 4.269673 11.760277 11.305886 31 C 11.783390 11.148097 5.704806 13.093028 12.514813 32 H 2.751403 3.851859 4.310039 3.981758 4.822123 33 H 4.138311 4.472212 3.620790 5.461272 5.724146 34 H 2.923600 4.159668 4.700311 4.202385 5.157165 35 H 4.563396 3.834233 4.110423 5.585228 4.990112 36 H 3.374221 3.007341 5.356604 4.161302 3.855837 37 H 4.556248 4.632458 4.321521 5.524837 5.586080 38 H 3.997422 2.871702 4.913510 5.045309 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414563 4.632646 7.091779 4.060826 5.146080 43 H 7.573215 8.317973 2.212404 8.918442 9.575404 44 H 5.569856 4.710412 8.037825 6.064804 5.264549 45 H 9.262244 9.535613 2.740299 10.628131 10.875713 46 H 7.297606 6.559050 2.673466 8.561836 7.928763 47 H 11.253147 11.158436 4.654718 12.618736 12.536240 48 H 9.718673 8.766107 4.630886 10.952991 10.100194 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793283 8.844618 0.000000 24 C 7.844276 2.537823 9.783694 0.000000 25 C 2.091393 7.716396 5.337617 8.016547 0.000000 26 C 8.970024 3.031382 11.090905 1.400558 9.219900 27 C 7.913408 3.763509 9.722084 1.400302 7.723900 28 C 10.000718 4.411474 12.189546 2.421720 10.039191 29 C 9.061408 4.946471 10.952487 2.422072 8.679429 30 C 10.042810 5.207784 12.128152 2.794146 9.795052 31 C 11.274935 6.618957 13.399869 4.229301 10.875810 32 H 4.832795 4.220994 4.847027 5.694017 5.970495 33 H 3.238776 3.841964 6.110400 4.618993 3.884618 34 H 2.644441 4.520557 5.145936 5.959097 4.136297 35 H 6.343657 4.880912 5.734602 4.919103 6.513713 36 H 6.019740 5.791720 4.337018 6.413604 6.495821 37 H 6.910561 4.656828 5.955433 5.393373 7.551928 38 H 3.704338 5.656439 5.086935 5.589520 3.183997 39 H 4.594720 7.261953 3.369083 7.390195 4.181240 40 H 4.723387 8.516572 2.161418 9.974066 6.027764 41 H 5.582932 9.420943 2.144300 9.812209 5.307586 42 H 1.080323 6.936734 4.875461 8.215104 3.150750 43 H 7.627757 1.079889 9.814905 2.942621 8.521022 44 H 3.135670 8.553284 5.900996 8.606378 1.080418 45 H 9.185521 2.744353 11.344476 2.162237 9.660163 46 H 7.223580 4.025705 8.807934 2.146646 6.914869 47 H 10.900823 5.074526 13.184994 3.404342 11.001732 48 H 9.328840 5.884769 11.093795 3.405026 8.708972 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149697 8.073703 7.528166 8.391181 33 H 5.758966 4.830403 6.833893 6.069144 6.967546 34 H 7.025214 6.364585 8.232646 7.674780 8.519447 35 H 6.212834 4.763128 7.164316 5.943718 7.049514 36 H 7.669932 6.423755 8.739151 7.662494 8.737043 37 H 6.492252 5.654932 7.606775 6.901546 7.786412 38 H 6.949013 5.179063 7.790950 6.255615 7.490780 39 H 8.783241 6.971788 9.664345 8.044711 9.337184 40 H 11.151321 10.208001 12.382148 11.535898 12.559321 41 H 11.193959 9.449620 12.122894 10.524914 11.819773 42 H 9.272510 8.450200 10.385356 9.655781 10.560113 43 H 2.929261 4.299321 4.257654 5.299983 5.282683 44 H 9.813513 8.163171 10.525536 8.999624 10.154525 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282013 3.310860 0.000000 34 H 9.883800 2.593222 1.778188 0.000000 35 H 8.298854 3.058448 4.284845 4.731613 0.000000 36 H 10.024775 2.492396 4.744207 4.530222 1.775857 37 H 9.105292 2.474202 4.898337 4.856635 1.774408 38 H 8.657896 4.034870 2.573320 3.479222 3.482199 39 H 10.487604 4.308070 4.508499 4.616915 3.521164 40 H 13.918790 4.511527 6.141416 4.677857 6.460474 41 H 12.965131 5.798273 6.571216 6.156888 5.546332 42 H 11.840455 4.756653 3.631757 2.540476 6.742613 43 H 6.622558 5.156266 4.672212 5.294770 5.939018 44 H 11.140136 6.907513 4.774929 5.187968 7.120483 45 H 4.583585 6.827923 6.013212 7.077876 6.644971 46 H 4.597191 5.590512 4.285581 5.829672 3.961836 47 H 2.675919 8.947392 7.748283 9.090550 8.164302 48 H 2.675821 8.060446 6.520036 8.177861 6.189117 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816083 0.000000 39 H 3.154547 4.693006 2.392691 0.000000 40 H 4.968653 6.177930 6.022877 4.948371 0.000000 41 H 4.521344 6.287877 4.732909 2.493789 4.298143 42 H 6.245753 7.042996 4.521809 5.253131 4.320207 43 H 6.830252 5.623401 6.644923 8.319748 9.356405 44 H 7.183594 8.308030 3.707795 4.555674 6.826780 45 H 7.949630 6.654774 7.500725 9.294889 11.201954 46 H 5.632629 5.100870 4.220611 5.945021 9.441351 47 H 9.706934 8.492587 8.837151 10.725142 13.291801 48 H 7.933102 7.349399 6.311174 8.010017 11.864744 41 42 43 44 45 41 H 0.000000 42 H 6.040877 0.000000 43 H 10.464142 7.607846 0.000000 44 H 5.538053 4.166697 9.360897 0.000000 45 H 11.637429 9.366131 2.295034 10.335518 0.000000 46 H 8.426571 7.829633 4.766110 7.324020 4.295010 47 H 13.175872 11.238852 4.714305 11.498357 2.454712 48 H 10.460505 10.016755 6.315913 8.905969 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833832 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8561744305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8140599287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2445 950. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000583 -0.000003573 -0.000002339 2 9 0.000000402 -0.000002291 -0.000000376 3 9 -0.000000329 0.000002033 0.000000495 4 8 -0.000000284 0.000001711 0.000000653 5 7 0.000000230 -0.000000929 0.000003258 6 7 0.000000038 -0.000000400 -0.000001671 7 7 0.000000005 0.000000600 0.000004281 8 7 0.000000245 -0.000000723 0.000005823 9 7 -0.000000291 0.000001978 -0.000000647 10 6 -0.000000029 0.000000194 0.000000134 11 6 0.000000049 -0.000000406 -0.000001775 12 6 0.000000241 -0.000001323 0.000001555 13 6 -0.000000119 0.000000697 0.000000267 14 6 -0.000000277 0.000001185 -0.000003130 15 6 0.000000154 -0.000001239 -0.000001898 16 6 0.000000071 -0.000000556 -0.000000046 17 6 -0.000000414 0.000002447 0.000000619 18 6 0.000000259 -0.000001578 -0.000001838 19 6 0.000000054 -0.000000148 0.000000073 20 6 -0.000000506 0.000002908 0.000000696 21 6 0.000000403 -0.000001710 0.000004315 22 6 0.000000531 -0.000003296 -0.000002213 23 6 -0.000000307 0.000001617 0.000000400 24 6 0.000000083 -0.000000822 -0.000001589 25 6 0.000000041 0.000000579 0.000005647 26 6 0.000000289 -0.000001855 -0.000002084 27 6 -0.000000175 0.000000947 -0.000000847 28 6 0.000000192 -0.000001103 -0.000001892 29 6 -0.000000259 0.000001658 -0.000000569 30 6 -0.000000066 0.000000645 -0.000001123 31 6 -0.000000451 0.000001301 -0.000000710 32 1 0.000000199 -0.000001412 -0.000002202 33 1 0.000000304 -0.000001514 0.000001651 34 1 0.000000492 -0.000002620 0.000001108 35 1 -0.000000455 0.000002211 -0.000002776 36 1 -0.000000383 0.000001778 -0.000003097 37 1 -0.000000226 0.000000714 -0.000004515 38 1 -0.000000273 0.000001822 0.000001962 39 1 -0.000000602 0.000003438 0.000000819 40 1 0.000000201 -0.000001181 -0.000000175 41 1 -0.000000738 0.000004295 0.000000979 42 1 0.000000600 -0.000002903 0.000003834 43 1 0.000000737 -0.000004457 -0.000002370 44 1 -0.000000146 0.000001668 0.000006711 45 1 0.000000499 -0.000003147 -0.000002696 46 1 -0.000000309 0.000001684 -0.000000476 47 1 0.000000271 -0.000001892 -0.000002219 48 1 -0.000000534 0.000002970 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.13431879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -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 0.000219 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.945990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700318 2.596326 2 9 0 -3.549663 -1.001922 1.765941 3 9 0 -6.991697 -0.957388 -1.399703 4 8 0 -0.814820 0.237146 -1.265064 5 7 0 -2.120083 2.019285 0.700881 6 7 0 1.556012 -1.052321 0.249760 7 7 0 -1.849497 2.725927 -0.421331 8 7 0 -3.659657 3.572246 0.623157 9 7 0 8.633960 0.988844 -1.670930 10 6 0 -1.514324 -0.222090 -0.134173 11 6 0 -0.878589 -1.580398 0.289276 12 6 0 -1.368043 0.817737 1.004586 13 6 0 -2.998795 -0.433063 -0.467713 14 6 0 -0.819076 -2.561703 -0.885867 15 6 0 0.489743 -1.407755 0.898008 16 6 0 -3.943016 -0.807238 0.486975 17 6 0 -3.470922 -0.246586 -1.766917 18 6 0 2.659365 -0.983871 1.074639 19 6 0 -5.286041 -0.989755 0.207547 20 6 0 -4.810016 -0.419030 -2.100415 21 6 0 -3.204811 2.529862 1.300418 22 6 0 2.418028 -1.299696 2.383131 23 6 0 -5.695239 -0.787717 -1.101123 24 6 0 3.954484 -0.573912 0.498169 25 6 0 -2.799857 3.644710 -0.422096 26 6 0 5.152638 -0.726821 1.207115 27 6 0 3.991118 -0.016971 -0.786090 28 6 0 6.358193 -0.324508 0.655351 29 6 0 5.191248 0.386845 -1.349477 30 6 0 6.380394 0.235413 -0.627532 31 6 0 7.626680 0.651800 -1.204652 32 1 0 -1.529854 -1.997147 1.062313 33 1 0 -0.314016 1.082034 1.108751 34 1 0 -1.736514 0.429540 1.952968 35 1 0 -0.160790 -2.178965 -1.666552 36 1 0 -1.815355 -2.714772 -1.307398 37 1 0 -0.436315 -3.526772 -0.545828 38 1 0 -1.013348 1.183813 -1.365627 39 1 0 -2.758269 0.035119 -2.532162 40 1 0 -5.982873 -1.277113 0.984420 41 1 0 -5.163857 -0.271836 -3.113465 42 1 0 -3.614332 2.120815 2.212597 43 1 0 3.102984 -1.306473 3.217967 44 1 0 -2.867275 4.390618 -1.200799 45 1 0 5.153041 -1.174344 2.194697 46 1 0 3.064926 0.097545 -1.336477 47 1 0 7.281107 -0.447708 1.210344 48 1 0 5.210982 0.819713 -2.343173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447685 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599527 4.266339 6.292761 0.000000 5 N 5.073857 3.507955 6.083227 2.957138 0.000000 6 N 2.560102 5.326281 8.705921 3.094877 4.811647 7 N 5.960402 4.644522 6.400487 2.824265 1.353484 8 N 7.159532 4.716044 5.975955 4.772983 2.188154 9 N 9.347886 12.814676 15.748731 9.487319 11.060594 10 C 3.850963 2.891570 5.669553 1.406811 2.467391 11 C 2.834394 3.106415 6.372666 2.392385 3.829940 12 C 3.663102 2.941138 6.368450 2.407167 1.449661 13 C 5.014999 2.369867 4.133616 2.419648 2.855128 14 C 3.920798 4.113527 6.398366 2.824423 5.019545 15 C 1.744964 4.151483 7.839276 3.014377 4.312152 16 C 5.234462 1.352177 3.588391 3.734433 3.370174 17 C 6.251621 3.613561 3.610532 2.746039 3.612335 18 C 2.534283 6.247420 9.963235 4.362918 5.657009 19 C 6.542923 2.333184 2.343834 4.864739 4.395565 20 C 7.400456 4.108158 2.353839 4.134002 4.585671 21 C 5.943266 3.578985 5.813094 4.189308 1.340436 22 C 1.715501 6.006907 10.147410 5.111019 5.868564 23 C 7.498074 3.587399 1.341171 4.989560 4.889603 24 C 3.981523 7.622510 11.116107 5.149084 6.608034 25 C 7.097797 5.190463 6.301313 4.032674 2.089301 26 C 4.705411 8.724564 12.423105 6.530809 7.790368 27 C 4.969004 8.021620 11.040069 4.836428 6.610915 28 C 6.079411 9.992893 13.521957 7.446849 8.796396 29 C 6.287233 9.382858 12.256982 6.008526 7.766877 30 C 6.759306 10.289108 13.447373 7.223403 8.786637 31 C 8.190310 11.682031 14.707973 8.451894 10.024991 32 H 2.775146 2.359066 6.080653 3.304546 4.075626 33 H 3.334023 3.904381 7.419097 2.568976 2.075253 34 H 3.346787 2.317665 6.385994 3.352949 2.059645 35 H 4.388144 4.965068 6.944404 2.535062 5.202775 36 H 4.787422 3.922638 5.467305 3.117160 5.151440 37 H 3.827397 4.627319 7.092522 3.850669 5.928584 38 H 5.212771 4.584436 6.350319 0.972474 2.488640 39 H 6.458870 4.491709 4.493266 2.328808 3.846656 40 H 6.949303 2.570411 2.608446 5.836260 5.086038 41 H 8.353295 5.191075 2.597684 4.752870 5.391014 42 H 5.823656 3.155182 5.825001 4.845576 2.127998 43 H 2.452360 6.816073 11.106184 6.150570 6.684072 44 H 8.043707 6.192470 6.756595 4.633360 3.130160 45 H 4.439006 8.714965 12.667337 7.041137 8.082640 46 H 4.898485 7.388276 10.112000 3.882914 5.893066 47 H 6.779920 10.859163 14.518438 8.493568 9.732830 48 H 7.108308 9.846425 12.367441 6.149146 8.028060 6 7 8 9 10 6 N 0.000000 7 N 5.130596 0.000000 8 N 6.980634 2.254748 0.000000 9 N 7.612670 10.699619 12.769879 0.000000 10 C 3.203694 2.980872 4.424137 10.335166 0.000000 11 C 2.491528 4.471248 5.864773 10.046492 1.558355 12 C 3.552039 2.430273 3.603374 10.355082 1.549003 13 C 4.652367 3.361882 4.203479 11.780940 1.536038 14 C 3.034622 5.407087 6.926138 10.128307 2.553861 15 C 1.297494 4.929506 6.487949 8.869690 2.547055 16 C 5.509597 4.206079 4.390755 12.886536 2.574251 17 C 5.475972 3.643549 4.509053 12.168142 2.548476 18 C 1.379310 6.027467 7.803337 6.864805 4.411487 19 C 6.842470 5.100158 4.861040 14.184850 3.864186 20 C 6.815475 4.634086 4.967037 13.524314 3.842717 21 C 6.049905 2.199939 1.323682 12.302851 3.533982 22 C 2.314204 6.502493 7.985711 7.765992 4.791811 23 C 7.380755 5.253336 5.111362 14.450149 4.328391 24 C 2.458302 6.739481 8.670720 5.389313 5.516475 25 C 6.441048 1.321873 1.355381 11.804465 4.085050 26 C 3.736067 7.975162 9.822400 4.831795 6.819252 27 C 2.841598 6.462920 8.567545 4.832244 5.547700 28 C 4.873926 8.822163 10.749095 3.509358 7.912671 29 C 4.224179 7.476954 9.611273 3.509701 6.841963 30 C 5.069769 8.600947 10.653699 2.595168 7.923338 31 C 6.470884 9.732087 11.800478 1.160012 9.244867 32 H 3.327989 4.960927 5.978885 10.940287 2.140712 33 H 2.964851 2.720521 4.198842 9.370250 2.164795 34 H 3.992188 3.305065 3.917076 10.999645 2.197760 35 H 2.808734 5.334817 7.110645 9.347869 2.830124 36 H 4.068735 5.512484 6.830453 11.092210 2.771379 37 H 3.274941 6.411617 7.883687 10.194437 3.500356 38 H 3.769800 1.992223 4.082012 9.654107 1.934947 39 H 5.247346 3.538633 4.824916 11.464476 2.713652 40 H 7.577932 5.923281 5.389261 15.027883 4.725701 41 H 7.554938 5.217198 5.567938 13.930183 4.711449 42 H 6.376048 3.227751 2.152911 12.898985 3.925120 43 H 3.356780 7.350633 8.733170 7.730555 5.807949 44 H 7.162065 2.101104 2.150446 12.002979 4.923945 45 H 4.091000 8.431563 10.132300 5.633760 7.126302 46 H 2.472885 5.647782 7.818806 5.649815 4.745233 47 H 5.836522 9.803176 11.670696 3.492225 8.900463 48 H 4.856605 7.561581 9.750066 3.492463 7.155053 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526794 2.528146 0.000000 14 C 1.532143 3.910983 3.075246 0.000000 15 C 1.507546 2.900955 3.871062 2.495359 0.000000 16 C 3.166635 3.088520 1.393912 3.836905 4.492096 17 C 3.567517 3.638147 1.394851 3.628816 4.912943 18 C 3.672840 4.412563 5.890417 4.293331 2.217686 19 C 4.447603 4.387825 2.448954 4.860077 5.831907 20 C 4.745052 4.797687 2.438531 4.689752 6.168919 21 C 4.829902 2.528360 3.456537 6.032877 5.414470 22 C 3.915445 4.551729 6.182261 4.770520 2.436299 23 C 5.075595 5.073078 2.792453 5.193296 6.529546 24 C 4.941178 5.524711 7.021457 5.352920 3.586028 25 C 5.612404 3.475240 4.082877 6.531320 6.171835 26 C 6.160092 6.704175 8.326897 6.588531 4.722479 27 C 5.226353 5.711730 7.009521 5.442756 4.126754 28 C 7.354066 7.818018 9.424770 7.674216 5.972521 29 C 6.587752 6.982232 8.278077 6.710653 5.511436 30 C 7.538603 7.939848 9.404339 7.728064 6.302939 31 C 8.919312 9.263546 10.706107 9.042069 7.720026 32 H 1.093349 2.820122 2.635361 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184544 2.624784 34 H 2.746590 1.088989 2.863064 4.224714 3.073242 35 H 2.167667 4.191976 3.541139 1.090550 2.755890 36 H 2.171106 4.245466 2.704034 1.092561 3.447548 37 H 2.163649 4.706024 4.017891 1.092471 2.726258 38 H 3.224551 2.424403 2.713399 3.781112 3.754938 39 H 3.755477 3.879924 2.130492 3.635140 4.939387 40 H 5.160322 5.068083 3.424300 5.640296 6.474511 41 H 5.626234 5.705587 3.422498 5.392848 7.024630 42 H 4.988230 2.864109 3.753031 6.272154 5.569775 43 H 4.950272 5.422306 7.181838 5.813744 3.495926 44 H 6.467474 4.458351 4.880840 7.254589 7.021089 45 H 6.338459 6.921653 8.607576 6.861547 4.845846 46 H 4.583653 5.064629 6.148578 4.728649 3.726985 47 H 8.289270 8.743653 10.415972 8.629951 6.865993 48 H 7.055012 7.381806 8.513944 7.065361 6.144670 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630836 6.796944 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756262 1.390730 8.135826 2.424668 0.000000 21 C 3.513242 4.145844 6.840018 4.232444 4.778944 22 C 6.655885 7.280912 1.367531 8.011362 8.551163 23 C 2.364893 2.384049 8.635497 1.385958 1.384967 24 C 7.900954 7.770097 1.475710 9.254442 9.142925 25 C 4.685410 4.171458 7.312119 5.296775 4.834406 26 C 9.124473 9.134621 2.509988 10.489724 10.501856 27 C 8.074386 7.529727 2.484105 9.380795 8.907809 28 C 10.313888 10.123485 3.780462 11.671815 11.503567 29 C 9.393251 8.695325 3.763726 10.681429 10.061740 30 C 10.435615 9.928693 4.269672 11.760276 11.305882 31 C 11.783389 11.148094 5.704805 13.093027 12.514810 32 H 2.751408 3.851850 4.310039 3.981759 4.822111 33 H 4.138309 4.472220 3.620790 5.461274 5.724155 34 H 2.923595 4.159671 4.700313 4.202384 5.157170 35 H 4.563393 3.834206 4.110431 5.585219 4.990082 36 H 3.374226 3.007325 5.356607 4.161298 3.855814 37 H 4.556259 4.632442 4.321515 5.524842 5.586060 38 H 3.997421 2.871714 4.913510 5.045313 4.186133 39 H 3.350878 1.082974 6.587725 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410001 41 H 3.839308 2.163298 8.902248 3.399921 1.083116 42 H 3.414572 4.632676 7.091777 4.060847 5.146119 43 H 7.573221 8.317973 2.212403 8.918446 9.575401 44 H 5.569875 4.710471 8.037817 6.064839 5.264624 45 H 9.262253 9.535610 2.740297 10.628136 10.875706 46 H 7.297593 6.559041 2.673466 8.561827 7.928755 47 H 11.253154 11.158435 4.654717 12.618741 12.536236 48 H 9.718662 8.766101 4.630886 10.952983 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888693 0.000000 23 C 4.793324 8.844617 0.000000 24 C 7.844266 2.537822 9.783690 0.000000 25 C 2.091394 7.716397 5.337670 8.016532 0.000000 26 C 8.970042 3.031385 11.090902 1.400557 9.219913 27 C 7.913360 3.763504 9.722079 1.400302 7.723843 28 C 10.000729 4.411475 12.189544 2.421719 10.039196 29 C 9.061361 4.946466 10.952482 2.422072 8.679371 30 C 10.042790 5.207782 12.128149 2.794145 9.795026 31 C 11.274914 6.618955 13.399867 4.229301 10.875780 32 H 4.832803 4.220993 4.847020 5.694017 5.970505 33 H 3.238771 3.841972 6.110407 4.618988 3.884612 34 H 2.644441 4.520566 5.145939 5.959095 4.136297 35 H 6.343660 4.880917 5.734580 4.919114 6.513720 36 H 6.019757 5.791717 4.337002 6.413610 6.495846 37 H 6.910572 4.656817 5.955422 5.393369 7.551940 38 H 3.704342 5.656444 5.086943 5.589516 3.184004 39 H 4.594759 7.261949 3.369084 7.390188 4.181299 40 H 4.723403 8.516575 2.161419 9.974066 6.027787 41 H 5.582986 9.420937 2.144300 9.812201 5.307664 42 H 1.080323 6.936739 4.875497 8.215096 3.150751 43 H 7.627761 1.079890 9.814906 2.942618 8.521022 44 H 3.135671 8.553283 5.901056 8.606360 1.080418 45 H 9.185563 2.744360 11.344473 2.162236 9.660201 46 H 7.223502 4.025698 8.807927 2.146647 6.914779 47 H 10.900849 5.074529 13.184993 3.404342 11.001754 48 H 9.328769 5.884763 11.093790 3.405025 8.708886 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803706 6.149702 8.073700 7.528171 8.391182 33 H 5.758988 4.830364 6.833908 6.069110 6.967537 34 H 7.025232 6.364557 8.232659 7.674754 8.519441 35 H 6.212826 4.763168 7.164312 5.943755 7.049529 36 H 7.669919 6.423786 8.739144 7.662525 8.737054 37 H 6.492221 5.654962 7.606751 6.901574 7.786414 38 H 6.949023 5.179038 7.790957 6.255592 7.490773 39 H 8.783235 6.971780 9.664339 8.044705 9.337178 40 H 11.151324 10.207995 12.382150 11.535892 12.559319 41 H 11.193950 9.449614 12.122887 10.524909 11.819768 42 H 9.272530 8.450156 10.385368 9.655737 10.560096 43 H 2.929267 4.299311 4.257657 5.299973 5.282678 44 H 9.813523 8.163111 10.525538 8.999560 10.154494 45 H 1.084249 3.402156 2.131713 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872947 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282003 3.310857 0.000000 34 H 9.883793 2.593219 1.778188 0.000000 35 H 8.298871 3.058447 4.284845 4.731610 0.000000 36 H 10.024789 2.492393 4.744210 4.530221 1.775857 37 H 9.105295 2.474206 4.898335 4.856635 1.774408 38 H 8.657889 4.034871 2.573319 3.479220 3.482196 39 H 10.487600 4.308058 4.508509 4.616920 3.521129 40 H 13.918788 4.511529 6.141415 4.677853 6.460468 41 H 12.965127 5.798258 6.571228 6.156895 5.546295 42 H 11.840437 4.756660 3.631754 2.540477 6.742616 43 H 6.622553 5.156265 4.672221 5.294781 5.939023 44 H 11.140101 6.907525 4.774922 5.187968 7.120492 45 H 4.583586 6.827912 6.013254 7.077912 6.644945 46 H 4.597192 5.590522 4.285511 5.829623 3.961904 47 H 2.675919 8.947386 7.748311 9.090574 8.164288 48 H 2.675822 8.060454 6.519984 8.177822 6.189169 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980650 4.816083 0.000000 39 H 3.154526 4.692981 2.392708 0.000000 40 H 4.968652 6.177939 6.022878 4.948371 0.000000 41 H 4.521314 6.287848 4.732925 2.493790 4.298143 42 H 6.245766 7.043007 4.521811 5.253162 4.320222 43 H 6.830249 5.623390 6.644927 8.319745 9.356409 44 H 7.183624 8.308045 3.707803 4.555741 6.826808 45 H 7.949599 6.654720 7.500745 9.294882 11.201960 46 H 5.632683 5.100930 4.220563 5.945012 9.441341 47 H 9.706917 8.492548 8.837165 10.725137 13.291806 48 H 7.933148 7.349446 6.311137 8.010011 11.864735 41 42 43 44 45 41 H 0.000000 42 H 6.040923 0.000000 43 H 10.464138 7.607852 0.000000 44 H 5.538145 4.166698 9.360894 0.000000 45 H 11.637418 9.366175 2.295054 10.335553 0.000000 46 H 8.426566 7.829562 4.766097 7.323926 4.295010 47 H 13.175864 11.238880 4.714312 11.498377 2.454713 48 H 10.460503 10.016690 6.315901 8.905875 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833815 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8550476750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8129332490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2791 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000689 -0.000003680 -0.000002424 2 9 0.000000342 -0.000002193 -0.000000676 3 9 -0.000000220 0.000002121 0.000000634 4 8 0.000000215 0.000001674 0.000000686 5 7 0.000001006 -0.000001097 0.000003242 6 7 0.000000472 0.000000022 -0.000001986 7 7 0.000000104 0.000000638 0.000004393 8 7 -0.000000084 -0.000000445 0.000005965 9 7 -0.000000114 0.000002105 -0.000000649 10 6 -0.000000316 0.000000414 0.000000228 11 6 0.000000010 -0.000000483 -0.000001859 12 6 0.000000061 -0.000001214 0.000001784 13 6 -0.000000105 0.000000700 -0.000000209 14 6 -0.000000251 0.000001118 -0.000003201 15 6 -0.000000027 -0.000001435 -0.000001368 16 6 -0.000000495 -0.000000974 0.000000410 17 6 -0.000000196 0.000002321 0.000000862 18 6 -0.000000220 -0.000001986 -0.000002257 19 6 0.000000757 -0.000000164 0.000000589 20 6 -0.000000792 0.000002984 0.000000809 21 6 0.000000239 -0.000001735 0.000004029 22 6 0.000000499 -0.000003076 -0.000001968 23 6 -0.000000506 0.000001686 -0.000000297 24 6 0.000000182 -0.000000704 -0.000001517 25 6 -0.000000202 0.000000350 0.000005685 26 6 0.000000415 -0.000001821 -0.000001843 27 6 -0.000000190 0.000000829 -0.000001087 28 6 0.000000255 -0.000001198 -0.000001479 29 6 -0.000000422 0.000001707 -0.000000715 30 6 -0.000000080 0.000000724 -0.000001212 31 6 -0.000000618 0.000001134 -0.000000745 32 1 0.000000262 -0.000001323 -0.000002322 33 1 0.000000278 -0.000001621 0.000001578 34 1 0.000000617 -0.000002612 0.000001130 35 1 -0.000000407 0.000002224 -0.000002798 36 1 -0.000000306 0.000001839 -0.000003029 37 1 -0.000000283 0.000000769 -0.000004444 38 1 -0.000000433 0.000001772 0.000001953 39 1 -0.000000669 0.000003512 0.000000852 40 1 0.000000069 -0.000001203 -0.000000249 41 1 -0.000000762 0.000004353 0.000000956 42 1 0.000000700 -0.000002837 0.000003806 43 1 0.000000662 -0.000004468 -0.000002364 44 1 -0.000000125 0.000001639 0.000006642 45 1 0.000000508 -0.000003060 -0.000002831 46 1 -0.000000270 0.000001636 -0.000000443 47 1 0.000000289 -0.000001856 -0.000002226 48 1 -0.000000536 0.000002919 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006642 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000126 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= 9.37D-11 DEPred=-1.95D-11 R=-4.81D+00 Trust test=-4.81D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.48235115D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26924 0.73076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 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-0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 -0.00000 0.00000 -0.00000 0.00928 D104 -3.11927 0.00000 -0.00000 0.00000 -0.00000 -3.11927 D105 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 -0.00000 0.00000 -0.00611 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.656506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700319 2.596324 2 9 0 -3.549657 -1.001947 1.765934 3 9 0 -6.991698 -0.957359 -1.399699 4 8 0 -0.814815 0.237153 -1.265058 5 7 0 -2.120085 2.019280 0.700891 6 7 0 1.556015 -1.052322 0.249758 7 7 0 -1.849505 2.725924 -0.421321 8 7 0 -3.659679 3.572223 0.623158 9 7 0 8.633965 0.988835 -1.670932 10 6 0 -1.514322 -0.222088 -0.134171 11 6 0 -0.878586 -1.580399 0.289271 12 6 0 -1.368042 0.817734 1.004593 13 6 0 -2.998793 -0.433060 -0.467714 14 6 0 -0.819071 -2.561697 -0.885876 15 6 0 0.489745 -1.407757 0.898006 16 6 0 -3.943013 -0.807247 0.486973 17 6 0 -3.470923 -0.246562 -1.766913 18 6 0 2.659367 -0.983872 1.074638 19 6 0 -5.286038 -0.989757 0.207545 20 6 0 -4.810019 -0.418997 -2.100410 21 6 0 -3.204822 2.529844 1.300422 22 6 0 2.418029 -1.299694 2.383131 23 6 0 -5.695239 -0.787698 -1.101121 24 6 0 3.954487 -0.573914 0.498168 25 6 0 -2.799877 3.644694 -0.422092 26 6 0 5.152636 -0.726782 1.207132 27 6 0 3.991127 -0.017017 -0.786110 28 6 0 6.358191 -0.324472 0.655367 29 6 0 5.191257 0.386797 -1.349497 30 6 0 6.380398 0.235406 -0.627535 31 6 0 7.626683 0.651791 -1.204655 32 1 0 -1.529852 -1.997152 1.062306 33 1 0 -0.314015 1.082032 1.108757 34 1 0 -1.736511 0.429533 1.952974 35 1 0 -0.160778 -2.178958 -1.666556 36 1 0 -1.815348 -2.714760 -1.307412 37 1 0 -0.436316 -3.526770 -0.545839 38 1 0 -1.013348 1.183819 -1.365620 39 1 0 -2.758272 0.035154 -2.532156 40 1 0 -5.982870 -1.277124 0.984415 41 1 0 -5.163862 -0.271785 -3.113457 42 1 0 -3.614341 2.120795 2.212601 43 1 0 3.102983 -1.306472 3.217968 44 1 0 -2.867301 4.390599 -1.200798 45 1 0 5.153035 -1.174270 2.194730 46 1 0 3.064939 0.097467 -1.336510 47 1 0 7.281101 -0.447640 1.210375 48 1 0 5.210996 0.819630 -2.343209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599522 4.266339 6.292764 0.000000 5 N 5.073852 3.507964 6.083213 2.957138 0.000000 6 N 2.560102 5.326276 8.705925 3.094874 4.811650 7 N 5.960399 4.644527 6.400465 2.824262 1.353484 8 N 7.159529 4.716044 5.975903 4.772977 2.188155 9 N 9.347886 12.814675 15.748733 9.487317 11.060603 10 C 3.850960 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106406 6.372672 2.392384 3.829940 12 C 3.663097 2.941143 6.368445 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419650 2.855124 14 C 3.920800 4.113516 6.398378 2.824422 5.019544 15 C 1.744963 4.151476 7.839280 3.014374 4.312152 16 C 5.234458 1.352176 3.588391 3.734435 3.370176 17 C 6.251624 3.613560 3.610532 2.746042 3.612321 18 C 2.534283 6.247414 9.963237 4.362913 5.657010 19 C 6.542921 2.333184 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134005 4.585654 21 C 5.943262 3.578989 5.813060 4.189303 1.340436 22 C 1.715501 6.006900 10.147411 5.111013 5.868560 23 C 7.498076 3.587400 1.341171 4.989563 4.889591 24 C 3.981524 7.622507 11.116110 5.149080 6.608038 25 C 7.097794 5.190463 6.301268 4.032667 2.089301 26 C 4.705410 8.724556 12.423107 6.530801 7.790353 27 C 4.969006 8.021623 11.040072 4.836432 6.610945 28 C 6.079410 9.992886 13.521959 7.446842 8.796385 29 C 6.287235 9.382862 12.256985 6.008529 7.766905 30 C 6.759307 10.289107 13.447375 7.223401 8.786645 31 C 8.190310 11.682030 14.707974 8.451891 10.025000 32 H 2.775147 2.359054 6.080658 3.304545 4.075625 33 H 3.334019 3.904386 7.419091 2.568972 2.075253 34 H 3.346781 2.317674 6.385990 3.352949 2.059646 35 H 4.388143 4.965062 6.944421 2.535065 5.202777 36 H 4.787426 3.922628 5.467319 3.117154 5.151435 37 H 3.827403 4.627301 7.092531 3.850669 5.928582 38 H 5.212769 4.584438 6.350313 0.972474 2.488640 39 H 6.458875 4.491709 4.493266 2.328813 3.846639 40 H 6.949301 2.570413 2.608444 5.836262 5.086038 41 H 8.353301 5.191075 2.597684 4.752874 5.390993 42 H 5.823651 3.155189 5.824971 4.845572 2.127998 43 H 2.452359 6.816066 11.106184 6.150564 6.684066 44 H 8.043704 6.192468 6.756543 4.633352 3.130160 45 H 4.439005 8.714953 12.667340 7.041127 8.082610 46 H 4.898488 7.388285 10.112004 3.882925 5.893118 47 H 6.779920 10.859153 14.518440 8.493560 9.732808 48 H 7.108310 9.846433 12.367443 6.149153 8.028103 6 7 8 9 10 6 N 0.000000 7 N 5.130600 0.000000 8 N 6.980638 2.254748 0.000000 9 N 7.612670 10.699633 12.769903 0.000000 10 C 3.203695 2.980869 4.424127 10.335168 0.000000 11 C 2.491527 4.471246 5.864765 10.046491 1.558355 12 C 3.552041 2.430273 3.603374 10.355088 1.549003 13 C 4.652368 3.361873 4.203458 11.780941 1.536038 14 C 3.034619 5.407083 6.926126 10.128301 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547054 16 C 5.509595 4.206075 4.390738 12.886536 2.574251 17 C 5.475976 3.643527 4.509012 12.168143 2.548476 18 C 1.379310 6.027470 7.803344 6.864805 4.411486 19 C 6.842470 5.100148 4.861011 14.184850 3.864185 20 C 6.815481 4.634059 4.966985 13.524316 3.842718 21 C 6.049908 2.199939 1.323682 12.302867 3.533975 22 C 2.314204 6.502491 7.985712 7.765993 4.791808 23 C 7.380758 5.253316 5.111316 14.450150 4.328392 24 C 2.458302 6.739488 8.670732 5.389313 5.516475 25 C 6.441052 1.321873 1.355381 11.804488 4.085041 26 C 3.736071 7.975150 9.822391 4.831795 6.819248 27 C 2.841593 6.462954 8.567585 4.832244 5.547707 28 C 4.873928 8.822156 10.749092 3.509357 7.912668 29 C 4.224176 7.476988 9.611315 3.509702 6.841970 30 C 5.069769 8.600959 10.653719 2.595168 7.923340 31 C 6.470883 9.732101 11.800500 1.160012 9.244868 32 H 3.327989 4.960924 5.978875 10.940286 2.140712 33 H 2.964854 2.720523 4.198848 9.370256 2.164794 34 H 3.992189 3.305066 3.917076 10.999649 2.197761 35 H 2.808727 5.334817 7.110638 9.347857 2.830128 36 H 4.068731 5.512474 6.830433 11.092200 2.771376 37 H 3.274942 6.411613 7.883674 10.194435 3.500355 38 H 3.769802 1.992221 4.082007 9.654112 1.934946 39 H 5.247354 3.538605 4.824873 11.464479 2.713654 40 H 7.577931 5.923275 5.389238 15.027883 4.725701 41 H 7.554946 5.217166 5.567877 13.930185 4.711450 42 H 6.376050 3.227751 2.152911 12.898998 3.925114 43 H 3.356780 7.350631 8.733172 7.730559 5.807945 44 H 7.162069 2.101104 2.150446 12.003006 4.923934 45 H 4.091007 8.431536 10.132273 5.633759 7.126295 46 H 2.472876 5.647842 7.818870 5.649816 4.745247 47 H 5.836525 9.803158 11.670681 3.492224 8.900457 48 H 4.856600 7.561632 9.750127 3.492463 7.155063 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166632 3.088522 1.393913 3.836902 4.492094 17 C 3.567524 3.638142 1.394850 3.628828 4.912948 18 C 3.672840 4.412562 5.890417 4.293329 2.217686 19 C 4.447603 4.387824 2.448954 4.860078 5.831907 20 C 4.745060 4.797682 2.438531 4.689768 6.168926 21 C 4.829896 2.528359 3.456523 6.032869 5.414469 22 C 3.915445 4.551724 6.182259 4.770521 2.436298 23 C 5.075600 5.073074 2.792453 5.193306 6.529550 24 C 4.941178 5.524713 7.021457 5.352916 3.586028 25 C 5.612397 3.475239 4.082858 6.531308 6.171835 26 C 6.160095 6.704162 8.326895 6.588542 4.722482 27 C 5.226348 5.711753 7.009526 5.442735 4.126752 28 C 7.354068 7.818009 9.424768 7.674223 5.972523 29 C 6.587747 6.982252 8.278081 6.710634 5.511434 30 C 7.538602 7.939853 9.404340 7.728058 6.302939 31 C 8.919310 9.263552 10.706107 9.042062 7.720026 32 H 1.093349 2.820123 2.635362 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624785 34 H 2.746592 1.088989 2.863066 4.224716 3.073241 35 H 2.167667 4.191978 3.541146 1.090550 2.755887 36 H 2.171106 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726260 38 H 3.224551 2.424404 2.713397 3.781110 3.754938 39 H 3.755487 3.879918 2.130492 3.635158 4.939395 40 H 5.160321 5.068084 3.424301 5.640295 6.474510 41 H 5.626244 5.705579 3.422498 5.392868 7.024639 42 H 4.988225 2.864108 3.753020 6.272147 5.569772 43 H 4.950272 5.422301 7.181836 5.813745 3.495925 44 H 6.467465 4.458351 4.880818 7.254574 7.021088 45 H 6.338467 6.921629 8.607572 6.861569 4.845851 46 H 4.583644 5.064669 6.148587 4.728611 3.726981 47 H 8.289274 8.743637 10.415969 8.629964 6.865996 48 H 7.055005 7.381837 8.513950 7.065331 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796947 0.000000 19 C 1.383874 2.783068 7.992580 0.000000 20 C 2.756263 1.390730 8.135830 2.424668 0.000000 21 C 3.513233 4.145816 6.840021 4.232426 4.778910 22 C 6.655882 7.280913 1.367531 8.011359 8.551165 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900953 7.770100 1.475710 9.254441 9.142929 25 C 4.685397 4.171418 7.312125 5.296751 4.834357 26 C 9.124469 9.134622 2.509989 10.489721 10.501860 27 C 8.074390 7.529732 2.484105 9.380798 8.907814 28 C 10.313885 10.123487 3.780463 11.671813 11.503571 29 C 9.393255 8.695328 3.763726 10.681432 10.061744 30 C 10.435615 9.928695 4.269673 11.760277 11.305884 31 C 11.783389 11.148096 5.704805 13.093027 12.514812 32 H 2.751404 3.851857 4.310039 3.981758 4.822119 33 H 4.138310 4.472215 3.620790 5.461273 5.724149 34 H 2.923599 4.159669 4.700312 4.202386 5.157167 35 H 4.563395 3.834225 4.110425 5.585225 4.990103 36 H 3.374223 3.007336 5.356604 4.161300 3.855830 37 H 4.556251 4.632454 4.321519 5.524837 5.586074 38 H 3.997422 2.871707 4.913510 5.045310 4.186125 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414564 4.632654 7.091779 4.060831 5.146091 43 H 7.573217 8.317974 2.212404 8.918443 9.575403 44 H 5.569859 4.710426 8.037823 6.064812 5.264567 45 H 9.262247 9.535612 2.740299 10.628132 10.875711 46 H 7.297602 6.559047 2.673466 8.561833 7.928760 47 H 11.253149 11.158436 4.654718 12.618737 12.536239 48 H 9.718669 8.766105 4.630886 10.952988 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793294 8.844618 0.000000 24 C 7.844274 2.537823 9.783693 0.000000 25 C 2.091393 7.716397 5.337630 8.016543 0.000000 26 C 8.970030 3.031383 11.090904 1.400558 9.219905 27 C 7.913394 3.763507 9.722082 1.400302 7.723884 28 C 10.000722 4.411474 12.189545 2.421720 10.039194 29 C 9.061395 4.946469 10.952485 2.422072 8.679413 30 C 10.042804 5.207783 12.128150 2.794146 9.795045 31 C 11.274929 6.618956 13.399868 4.229301 10.875801 32 H 4.832796 4.220994 4.847025 5.694017 5.970496 33 H 3.238775 3.841967 6.110403 4.618992 3.884617 34 H 2.644442 4.520560 5.145938 5.959096 4.136297 35 H 6.343657 4.880913 5.734595 4.919106 6.513714 36 H 6.019744 5.791718 4.337013 6.413606 6.495826 37 H 6.910563 4.656824 5.955429 5.393372 7.551929 38 H 3.704338 5.656440 5.086938 5.589518 3.183997 39 H 4.594730 7.261952 3.369083 7.390193 4.181254 40 H 4.723391 8.516573 2.161419 9.974066 6.027769 41 H 5.582946 9.420942 2.144300 9.812207 5.307606 42 H 1.080323 6.936736 4.875471 8.215101 3.150750 43 H 7.627759 1.079889 9.814906 2.942620 8.521024 44 H 3.135670 8.553285 5.901010 8.606373 1.080418 45 H 9.185533 2.744355 11.344475 2.162237 9.660175 46 H 7.223558 4.025703 8.807931 2.146646 6.914843 47 H 10.900831 5.074527 13.184993 3.404342 11.001739 48 H 9.328819 5.884767 11.093793 3.405026 8.708948 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149698 8.073703 7.528168 8.391181 33 H 5.758972 4.830391 6.833897 6.069134 6.967543 34 H 7.025219 6.364577 8.232649 7.674772 8.519444 35 H 6.212831 4.763139 7.164314 5.943728 7.049518 36 H 7.669928 6.423763 8.739149 7.662502 8.737046 37 H 6.492243 5.654940 7.606769 6.901554 7.786413 38 H 6.949015 5.179056 7.790951 6.255608 7.490777 39 H 8.783239 6.971786 9.664343 8.044709 9.337182 40 H 11.151322 10.207999 12.382148 11.535896 12.559320 41 H 11.193956 9.449618 12.122892 10.524912 11.819771 42 H 9.272516 8.450187 10.385360 9.655768 10.560108 43 H 2.929263 4.299318 4.257655 5.299980 5.282682 44 H 9.813517 8.163154 10.525538 8.999606 10.154516 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282009 3.310859 0.000000 34 H 9.883797 2.593221 1.778188 0.000000 35 H 8.298858 3.058447 4.284845 4.731613 0.000000 36 H 10.024779 2.492395 4.744207 4.530222 1.775857 37 H 9.105293 2.474203 4.898336 4.856635 1.774408 38 H 8.657893 4.034870 2.573319 3.479222 3.482199 39 H 10.487602 4.308067 4.508502 4.616917 3.521155 40 H 13.918789 4.511527 6.141416 4.677857 6.460472 41 H 12.965129 5.798268 6.571219 6.156891 5.546321 42 H 11.840450 4.756654 3.631756 2.540476 6.742613 43 H 6.622556 5.156266 4.672216 5.294774 5.939018 44 H 11.140127 6.907515 4.774927 5.187968 7.120483 45 H 4.583585 6.827920 6.013225 7.077886 6.644963 46 H 4.597191 5.590515 4.285561 5.829658 3.961855 47 H 2.675919 8.947391 7.748291 9.090556 8.164298 48 H 2.675821 8.060448 6.520020 8.177849 6.189132 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816083 0.000000 39 H 3.154541 4.692999 2.392697 0.000000 40 H 4.968652 6.177932 6.022877 4.948371 0.000000 41 H 4.521335 6.287868 4.732915 2.493789 4.298143 42 H 6.245756 7.042998 4.521809 5.253140 4.320211 43 H 6.830251 5.623397 6.644924 8.319748 9.356406 44 H 7.183599 8.308032 3.707795 4.555690 6.826786 45 H 7.949621 6.654758 7.500730 9.294887 11.201956 46 H 5.632644 5.100887 4.220597 5.945018 9.441348 47 H 9.706929 8.492576 8.837154 10.725140 13.291803 48 H 7.933114 7.349412 6.311163 8.010015 11.864741 41 42 43 44 45 41 H 0.000000 42 H 6.040890 0.000000 43 H 10.464141 7.607849 0.000000 44 H 5.538076 4.166698 9.360898 0.000000 45 H 11.637426 9.366144 2.295040 10.335529 0.000000 46 H 8.426569 7.829613 4.766106 7.323993 4.295010 47 H 13.175870 11.238860 4.714307 11.498364 2.454712 48 H 10.460504 10.016736 6.315910 8.905942 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559474761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138329903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2297 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1462 490. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000549 -0.000003540 -0.000002377 2 9 0.000000399 -0.000002304 -0.000000397 3 9 -0.000000288 0.000002061 0.000000525 4 8 -0.000000257 0.000001653 0.000000622 5 7 0.000000464 -0.000000934 0.000003363 6 7 0.000000273 -0.000000331 -0.000001700 7 7 -0.000000073 0.000000543 0.000004215 8 7 0.000000272 -0.000000669 0.000005736 9 7 -0.000000401 0.000001956 -0.000000579 10 6 0.000000029 0.000000252 0.000000089 11 6 0.000000023 -0.000000403 -0.000001777 12 6 0.000000218 -0.000001314 0.000001597 13 6 -0.000000049 0.000000666 0.000000254 14 6 -0.000000270 0.000001164 -0.000003151 15 6 -0.000000069 -0.000001351 -0.000001746 16 6 -0.000000094 -0.000000623 0.000000006 17 6 -0.000000403 0.000002420 0.000000622 18 6 0.000000347 -0.000001552 -0.000001849 19 6 0.000000157 -0.000000139 0.000000097 20 6 -0.000000622 0.000002919 0.000000725 21 6 0.000000328 -0.000001660 0.000004200 22 6 0.000000585 -0.000003270 -0.000002342 23 6 -0.000000310 0.000001637 0.000000346 24 6 0.000000045 -0.000000814 -0.000001589 25 6 -0.000000097 0.000000648 0.000005806 26 6 0.000000107 -0.000001830 -0.000002136 27 6 -0.000000200 0.000000840 -0.000000702 28 6 0.000000205 -0.000001251 -0.000001566 29 6 -0.000000590 0.000001703 -0.000000720 30 6 -0.000000255 0.000000581 -0.000001013 31 6 0.000000105 0.000001468 -0.000000991 32 1 0.000000223 -0.000001397 -0.000002229 33 1 0.000000301 -0.000001539 0.000001650 34 1 0.000000503 -0.000002597 0.000001124 35 1 -0.000000438 0.000002220 -0.000002785 36 1 -0.000000379 0.000001789 -0.000003091 37 1 -0.000000236 0.000000710 -0.000004502 38 1 -0.000000321 0.000001761 0.000001958 39 1 -0.000000546 0.000003457 0.000000801 40 1 0.000000186 -0.000001173 -0.000000195 41 1 -0.000000730 0.000004298 0.000000973 42 1 0.000000615 -0.000002908 0.000003873 43 1 0.000000715 -0.000004468 -0.000002374 44 1 -0.000000120 0.000001643 0.000006715 45 1 0.000000529 -0.000003175 -0.000002739 46 1 -0.000000265 0.000001732 -0.000000457 47 1 0.000000331 -0.000001921 -0.000002254 48 1 -0.000000497 0.000003038 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001853 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 0.000000075 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= -5.00D-11 DEPred=-6.66D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.14463117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60294 0.39706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63589 R26 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64441 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 0.00000 1.87485 A3 2.09755 0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 -0.00000 0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 -0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 -0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 -0.00000 0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 0.00000 2.08221 A40 2.04240 0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 0.00000 2.15856 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06031 -0.00000 -0.00000 0.00000 -0.00000 2.06031 A44 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 -0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 0.00000 -0.00000 0.00000 -0.00000 2.04650 A49 2.11163 0.00000 -0.00000 0.00000 -0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 0.00000 2.11999 A53 2.09696 0.00000 -0.00000 0.00000 -0.00000 2.09696 A54 1.92750 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 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.101467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700323 2.596324 2 9 0 -3.549657 -1.001936 1.765938 3 9 0 -6.991700 -0.957361 -1.399693 4 8 0 -0.814816 0.237146 -1.265063 5 7 0 -2.120080 2.019281 0.700883 6 7 0 1.556014 -1.052324 0.249759 7 7 0 -1.849500 2.725922 -0.421330 8 7 0 -3.659669 3.572229 0.623153 9 7 0 8.633961 0.988847 -1.670927 10 6 0 -1.514322 -0.222091 -0.134173 11 6 0 -0.878587 -1.580401 0.289272 12 6 0 -1.368039 0.817734 1.004587 13 6 0 -2.998794 -0.433062 -0.467713 14 6 0 -0.819073 -2.561703 -0.885873 15 6 0 0.489744 -1.407759 0.898007 16 6 0 -3.943013 -0.807243 0.486975 17 6 0 -3.470924 -0.246571 -1.766914 18 6 0 2.659365 -0.983874 1.074638 19 6 0 -5.286039 -0.989752 0.207550 20 6 0 -4.810020 -0.419007 -2.100409 21 6 0 -3.204815 2.529850 1.300417 22 6 0 2.418028 -1.299697 2.383131 23 6 0 -5.695240 -0.787700 -1.101118 24 6 0 3.954485 -0.573913 0.498169 25 6 0 -2.799869 3.644696 -0.422099 26 6 0 5.152637 -0.726800 1.207125 27 6 0 3.991122 -0.016995 -0.786100 28 6 0 6.358191 -0.324487 0.655361 29 6 0 5.191251 0.386822 -1.349486 30 6 0 6.380395 0.235412 -0.627532 31 6 0 7.626681 0.651800 -1.204651 32 1 0 -1.529853 -1.997152 1.062308 33 1 0 -0.314012 1.082031 1.108749 34 1 0 -1.736508 0.429536 1.952970 35 1 0 -0.160781 -2.178965 -1.666554 36 1 0 -1.815351 -2.714767 -1.307408 37 1 0 -0.436317 -3.526774 -0.545834 38 1 0 -1.013348 1.183812 -1.365627 39 1 0 -2.758273 0.035139 -2.532159 40 1 0 -5.982870 -1.277114 0.984422 41 1 0 -5.163864 -0.271801 -3.113457 42 1 0 -3.614334 2.120803 2.212597 43 1 0 3.102983 -1.306475 3.217968 44 1 0 -2.867292 4.390601 -1.200805 45 1 0 5.153037 -1.174305 2.194715 46 1 0 3.064932 0.097503 -1.336494 47 1 0 7.281103 -0.447670 1.210362 48 1 0 5.210988 0.819672 -2.343190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447678 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599525 4.266339 6.292763 0.000000 5 N 5.073855 3.507960 6.083215 2.957138 0.000000 6 N 2.560102 5.326276 8.705925 3.094875 4.811646 7 N 5.960402 4.644523 6.400468 2.824263 1.353484 8 N 7.159532 4.716041 5.975912 4.772979 2.188155 9 N 9.347886 12.814672 15.748733 9.487316 11.060592 10 C 3.850962 2.891569 5.669553 1.406811 2.467389 11 C 2.834394 3.106409 6.372671 2.392384 3.829940 12 C 3.663100 2.941141 6.368445 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855125 14 C 3.920799 4.113522 6.398378 2.824421 5.019544 15 C 1.744963 4.151477 7.839279 3.014376 4.312151 16 C 5.234458 1.352176 3.588391 3.734435 3.370174 17 C 6.251623 3.613560 3.610532 2.746042 3.612324 18 C 2.534283 6.247414 9.963237 4.362915 5.657007 19 C 6.542920 2.333184 2.343834 4.864740 4.395560 20 C 7.400458 4.108158 2.353839 4.134004 4.585658 21 C 5.943264 3.578985 5.813066 4.189304 1.340436 22 C 1.715501 6.006900 10.147410 5.111016 5.868560 23 C 7.498075 3.587400 1.341171 4.989562 4.889593 24 C 3.981523 7.622505 11.116109 5.149081 6.608032 25 C 7.097797 5.190461 6.301276 4.032670 2.089301 26 C 4.705411 8.724556 12.423107 6.530803 7.790356 27 C 4.969005 8.021618 11.040071 4.836428 6.610925 28 C 6.079410 9.992886 13.521959 7.446844 8.796385 29 C 6.287234 9.382856 12.256984 6.008525 7.766885 30 C 6.759306 10.289104 13.447374 7.223400 8.786635 31 C 8.190310 11.682027 14.707974 8.451890 10.024989 32 H 2.775147 2.359058 6.080656 3.304545 4.075626 33 H 3.334023 3.904384 7.419092 2.568973 2.075253 34 H 3.346783 2.317672 6.385991 3.352949 2.059645 35 H 4.388142 4.965066 6.944421 2.535064 5.202776 36 H 4.787424 3.922635 5.467319 3.117154 5.151437 37 H 3.827400 4.627308 7.092532 3.850668 5.928582 38 H 5.212772 4.584437 6.350313 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328812 3.846644 40 H 6.949301 2.570412 2.608445 5.836262 5.086036 41 H 8.353299 5.191075 2.597684 4.752873 5.390998 42 H 5.823652 3.155184 5.824975 4.845573 2.127998 43 H 2.452360 6.816065 11.106183 6.150567 6.684067 44 H 8.043707 6.192467 6.756552 4.633354 3.130160 45 H 4.439005 8.714955 12.667339 7.041131 8.082621 46 H 4.898486 7.388277 10.112002 3.882917 5.893088 47 H 6.779920 10.859154 14.518439 8.493562 9.732814 48 H 7.108309 9.846425 12.367442 6.149147 8.028076 6 7 8 9 10 6 N 0.000000 7 N 5.130597 0.000000 8 N 6.980634 2.254748 0.000000 9 N 7.612670 10.699621 12.769887 0.000000 10 C 3.203694 2.980870 4.424129 10.335165 0.000000 11 C 2.491528 4.471246 5.864767 10.046492 1.558355 12 C 3.552037 2.430273 3.603374 10.355079 1.549003 13 C 4.652367 3.361875 4.203462 11.780939 1.536038 14 C 3.034621 5.407083 6.926129 10.128305 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547054 16 C 5.509595 4.206075 4.390740 12.886534 2.574251 17 C 5.475975 3.643532 4.509022 12.168143 2.548476 18 C 1.379310 6.027468 7.803339 6.864805 4.411485 19 C 6.842469 5.100148 4.861015 14.184849 3.864185 20 C 6.815480 4.634065 4.966997 13.524316 3.842718 21 C 6.049904 2.199939 1.323682 12.302853 3.533977 22 C 2.314204 6.502492 7.985711 7.765993 4.791809 23 C 7.380758 5.253319 5.111324 14.450149 4.328392 24 C 2.458302 6.739483 8.670724 5.389313 5.516474 25 C 6.441049 1.321873 1.355381 11.804473 4.085043 26 C 3.736069 7.975153 9.822393 4.831795 6.819248 27 C 2.841595 6.462934 8.567562 4.832245 5.547701 28 C 4.873927 8.822157 10.749090 3.509358 7.912667 29 C 4.224177 7.476968 9.611291 3.509702 6.841964 30 C 5.069769 8.600949 10.653705 2.595168 7.923337 31 C 6.470884 9.732090 11.800485 1.160012 9.244865 32 H 3.327989 4.960925 5.978877 10.940287 2.140712 33 H 2.964849 2.720523 4.198847 9.370246 2.164794 34 H 3.992184 3.305066 3.917076 10.999640 2.197761 35 H 2.808730 5.334817 7.110640 9.347863 2.830127 36 H 4.068733 5.512476 6.830438 11.092206 2.771377 37 H 3.274944 6.411614 7.883677 10.194441 3.500356 38 H 3.769801 1.992222 4.082008 9.654108 1.934946 39 H 5.247353 3.538612 4.824884 11.464479 2.713654 40 H 7.577931 5.923274 5.389240 15.027881 4.725701 41 H 7.554945 5.217173 5.567891 13.930187 4.711449 42 H 6.376046 3.227751 2.152911 12.898985 3.925115 43 H 3.356780 7.350633 8.733171 7.730557 5.807946 44 H 7.162066 2.101104 2.150446 12.002990 4.923937 45 H 4.091003 8.431547 10.132284 5.633759 7.126297 46 H 2.472880 5.647810 7.818836 5.649816 4.745238 47 H 5.836524 9.803164 11.670685 3.492224 8.900458 48 H 4.856602 7.561602 9.750093 3.492464 7.155055 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526794 2.528146 0.000000 14 C 1.532143 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871062 2.495359 0.000000 16 C 3.166633 3.088521 1.393913 3.836905 4.492094 17 C 3.567522 3.638144 1.394850 3.628826 4.912947 18 C 3.672840 4.412559 5.890416 4.293330 2.217686 19 C 4.447603 4.387824 2.448954 4.860081 5.831907 20 C 4.745058 4.797683 2.438531 4.689765 6.168924 21 C 4.829897 2.528359 3.456526 6.032871 5.414468 22 C 3.915445 4.551725 6.182259 4.770521 2.436298 23 C 5.075599 5.073075 2.792453 5.193306 6.529549 24 C 4.941178 5.524708 7.021456 5.352918 3.586028 25 C 5.612399 3.475240 4.082862 6.531311 6.171835 26 C 6.160093 6.704164 8.326895 6.588538 4.722481 27 C 5.226350 5.711737 7.009522 5.442745 4.126753 28 C 7.354067 7.818008 9.424767 7.674220 5.972522 29 C 6.587749 6.982237 8.278077 6.710643 5.511435 30 C 7.538602 7.939845 9.404338 7.728061 6.302939 31 C 8.919311 9.263544 10.706106 9.042067 7.720027 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184543 2.624784 34 H 2.746591 1.088989 2.863066 4.224716 3.073239 35 H 2.167667 4.191977 3.541145 1.090550 2.755887 36 H 2.171106 4.245465 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017891 1.092471 2.726259 38 H 3.224551 2.424404 2.713397 3.781110 3.754939 39 H 3.755484 3.879920 2.130492 3.635153 4.939393 40 H 5.160322 5.068083 3.424301 5.640299 6.474510 41 H 5.626242 5.705581 3.422498 5.392864 7.024637 42 H 4.988226 2.864108 3.753022 6.272149 5.569771 43 H 4.950272 5.422301 7.181836 5.813744 3.495925 44 H 6.467468 4.458351 4.880823 7.254578 7.021088 45 H 6.338463 6.921637 8.607573 6.861559 4.845849 46 H 4.583647 5.064645 6.148581 4.728629 3.726983 47 H 8.289272 8.743640 10.415970 8.629959 6.865995 48 H 7.055008 7.381816 8.513945 7.065346 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796946 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390730 8.135829 2.424668 0.000000 21 C 3.513233 4.145822 6.840017 4.232428 4.778917 22 C 6.655882 7.280913 1.367531 8.011359 8.551165 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900952 7.770099 1.475710 9.254440 9.142928 25 C 4.685398 4.171427 7.312122 5.296754 4.834368 26 C 9.124469 9.134622 2.509988 10.489721 10.501859 27 C 8.074386 7.529730 2.484105 9.380795 8.907812 28 C 10.313884 10.123486 3.780462 11.671812 11.503570 29 C 9.393251 8.695327 3.763726 10.681429 10.061743 30 C 10.435612 9.928695 4.269672 11.760275 11.305884 31 C 11.783387 11.148095 5.704806 13.093026 12.514812 32 H 2.751405 3.851854 4.310039 3.981758 4.822116 33 H 4.138310 4.472216 3.620787 5.461273 5.724150 34 H 2.923598 4.159670 4.700308 4.202385 5.157168 35 H 4.563397 3.834222 4.110427 5.585227 4.990100 36 H 3.374227 3.007333 5.356605 4.161304 3.855827 37 H 4.556255 4.632451 4.321519 5.524841 5.586071 38 H 3.997421 2.871708 4.913510 5.045310 4.186126 39 H 3.350879 1.082974 6.587729 3.866006 2.145302 40 H 2.151569 3.865455 8.647680 1.082442 3.410001 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414564 4.632659 7.091774 4.060832 5.146097 43 H 7.573216 8.317974 2.212403 8.918442 9.575403 44 H 5.569861 4.710437 8.037821 6.064816 5.264580 45 H 9.262248 9.535612 2.740298 10.628132 10.875710 46 H 7.297596 6.559044 2.673466 8.561829 7.928759 47 H 11.253149 11.158436 4.654717 12.618738 12.536238 48 H 9.718664 8.766103 4.630886 10.952984 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793299 8.844617 0.000000 24 C 7.844266 2.537823 9.783691 0.000000 25 C 2.091393 7.716398 5.337638 8.016536 0.000000 26 C 8.970031 3.031383 11.090903 1.400557 9.219908 27 C 7.913373 3.763505 9.722080 1.400302 7.723862 28 C 10.000720 4.411474 12.189544 2.421719 10.039193 29 C 9.061373 4.946468 10.952483 2.422072 8.679389 30 C 10.042792 5.207783 12.128149 2.794145 9.795033 31 C 11.274916 6.618956 13.399868 4.229301 10.875787 32 H 4.832798 4.220993 4.847023 5.694017 5.970499 33 H 3.238774 3.841968 6.110403 4.618985 3.884616 34 H 2.644441 4.520559 5.145938 5.959090 4.136297 35 H 6.343657 4.880914 5.734594 4.919109 6.513715 36 H 6.019747 5.791718 4.337013 6.413608 6.495831 37 H 6.910565 4.656822 5.955430 5.393373 7.551932 38 H 3.704340 5.656443 5.086938 5.589517 3.184000 39 H 4.594738 7.261952 3.369083 7.390192 4.181266 40 H 4.723390 8.516572 2.161419 9.974064 6.027770 41 H 5.582955 9.420941 2.144300 9.812206 5.307620 42 H 1.080323 6.936735 4.875475 8.215094 3.150750 43 H 7.627758 1.079889 9.814905 2.942619 8.521024 44 H 3.135670 8.553286 5.901019 8.606367 1.080418 45 H 9.185544 2.744358 11.344474 2.162236 9.660187 46 H 7.223526 4.025700 8.807929 2.146646 6.914810 47 H 10.900835 5.074528 13.184993 3.404342 11.001745 48 H 9.328789 5.884765 11.093791 3.405026 8.708914 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454080 1.435156 32 H 6.803708 6.149699 8.073701 7.528169 8.391182 33 H 5.758975 4.830372 6.833896 6.069115 6.967533 34 H 7.025219 6.364561 8.232647 7.674756 8.519436 35 H 6.212828 4.763152 7.164313 5.943740 7.049523 36 H 7.669924 6.423774 8.739147 7.662513 8.737050 37 H 6.492236 5.654954 7.606764 6.901567 7.786417 38 H 6.949019 5.179046 7.790953 6.255598 7.490773 39 H 8.783239 6.971784 9.664343 8.044708 9.337182 40 H 11.151321 10.207996 12.382147 11.535892 12.559318 41 H 11.193955 9.449618 12.122892 10.524912 11.819771 42 H 9.272517 8.450167 10.385358 9.655747 10.560096 43 H 2.929265 4.299314 4.257656 5.299977 5.282680 44 H 9.813520 8.163132 10.525537 8.999581 10.154504 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281999 3.310860 0.000000 34 H 9.883788 2.593221 1.778188 0.000000 35 H 8.298864 3.058447 4.284843 4.731611 0.000000 36 H 10.024784 2.492395 4.744208 4.530223 1.775857 37 H 9.105299 2.474204 4.898335 4.856635 1.774408 38 H 8.657889 4.034870 2.573319 3.479222 3.482197 39 H 10.487602 4.308063 4.508504 4.616918 3.521149 40 H 13.918787 4.511528 6.141415 4.677856 6.460474 41 H 12.965130 5.798265 6.571221 6.156892 5.546317 42 H 11.840437 4.756655 3.631756 2.540476 6.742613 43 H 6.622555 5.156266 4.672217 5.294773 5.939019 44 H 11.140112 6.907518 4.774926 5.187968 7.120485 45 H 4.583586 6.827917 6.013235 7.077893 6.644954 46 H 4.597192 5.590517 4.285530 5.829635 3.961878 47 H 2.675919 8.947389 7.748295 9.090559 8.164293 48 H 2.675822 8.060450 6.519995 8.177830 6.189149 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980643 4.816083 0.000000 39 H 3.154536 4.692994 2.392699 0.000000 40 H 4.968657 6.177937 6.022876 4.948371 0.000000 41 H 4.521331 6.287864 4.732916 2.493790 4.298143 42 H 6.245759 7.043000 4.521810 5.253145 4.320210 43 H 6.830250 5.623395 6.644927 8.319747 9.356405 44 H 7.183606 8.308035 3.707798 4.555703 6.826788 45 H 7.949611 6.654743 7.500737 9.294886 11.201956 46 H 5.632661 5.100910 4.220579 5.945016 9.441343 47 H 9.706924 8.492567 8.837159 10.725140 13.291803 48 H 7.933129 7.349432 6.311148 8.010014 11.864737 41 42 43 44 45 41 H 0.000000 42 H 6.040897 0.000000 43 H 10.464140 7.607847 0.000000 44 H 5.538092 4.166698 9.360898 0.000000 45 H 11.637424 9.366154 2.295047 10.335541 0.000000 46 H 8.426569 7.829583 4.766101 7.323959 4.295010 47 H 13.175869 11.238864 4.714310 11.498370 2.454712 48 H 10.460505 10.016708 6.315905 8.905907 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833825 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559485631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138340840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2063 123. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000641 -0.000003583 -0.000002338 2 9 0.000000374 -0.000002316 -0.000000514 3 9 -0.000000294 0.000002061 0.000000547 4 8 -0.000000145 0.000001587 0.000000639 5 7 0.000000478 -0.000000814 0.000003276 6 7 0.000000088 -0.000000323 -0.000001797 7 7 0.000000029 0.000000659 0.000004281 8 7 0.000000054 -0.000000681 0.000005899 9 7 -0.000000210 0.000002025 -0.000000668 10 6 -0.000000107 0.000000189 0.000000218 11 6 0.000000043 -0.000000472 -0.000001812 12 6 0.000000185 -0.000001269 0.000001650 13 6 -0.000000112 0.000000684 0.000000004 14 6 -0.000000268 0.000001156 -0.000003163 15 6 0.000000204 -0.000001236 -0.000001783 16 6 -0.000000089 -0.000000671 0.000000162 17 6 -0.000000363 0.000002422 0.000000727 18 6 -0.000000070 -0.000001673 -0.000001989 19 6 0.000000305 -0.000000182 0.000000293 20 6 -0.000000522 0.000002972 0.000000732 21 6 0.000000327 -0.000001731 0.000004274 22 6 0.000000519 -0.000003288 -0.000002037 23 6 -0.000000422 0.000001668 0.000000119 24 6 0.000000187 -0.000000771 -0.000001548 25 6 0.000000059 0.000000426 0.000005633 26 6 0.000000429 -0.000001815 -0.000001956 27 6 -0.000000149 0.000000930 -0.000001049 28 6 0.000000224 -0.000001057 -0.000001818 29 6 -0.000000195 0.000001632 -0.000000601 30 6 -0.000000108 0.000000664 -0.000001178 31 6 -0.000000636 0.000001203 -0.000000626 32 1 0.000000224 -0.000001363 -0.000002251 33 1 0.000000291 -0.000001552 0.000001632 34 1 0.000000533 -0.000002616 0.000001108 35 1 -0.000000436 0.000002213 -0.000002780 36 1 -0.000000361 0.000001804 -0.000003080 37 1 -0.000000256 0.000000734 -0.000004490 38 1 -0.000000350 0.000001885 0.000001948 39 1 -0.000000618 0.000003460 0.000000835 40 1 0.000000146 -0.000001204 -0.000000197 41 1 -0.000000756 0.000004326 0.000000977 42 1 0.000000648 -0.000002874 0.000003821 43 1 0.000000723 -0.000004473 -0.000002363 44 1 -0.000000137 0.000001662 0.000006681 45 1 0.000000484 -0.000003091 -0.000002728 46 1 -0.000000309 0.000001634 -0.000000469 47 1 0.000000253 -0.000001853 -0.000002220 48 1 -0.000000536 0.000002909 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006681 RMS 0.000001850 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 0.000000065 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= -6.37D-12 DEPred=-2.10D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.06730947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49359 0.50641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 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D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.642683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700323 2.596324 2 9 0 -3.549655 -1.001943 1.765937 3 9 0 -6.991701 -0.957356 -1.399692 4 8 0 -0.814816 0.237147 -1.265062 5 7 0 -2.120081 2.019280 0.700885 6 7 0 1.556014 -1.052324 0.249758 7 7 0 -1.849502 2.725921 -0.421328 8 7 0 -3.659673 3.572225 0.623153 9 7 0 8.633962 0.988845 -1.670927 10 6 0 -1.514322 -0.222091 -0.134173 11 6 0 -0.878587 -1.580401 0.289272 12 6 0 -1.368039 0.817734 1.004588 13 6 0 -2.998793 -0.433061 -0.467713 14 6 0 -0.819072 -2.561702 -0.885874 15 6 0 0.489745 -1.407759 0.898006 16 6 0 -3.943012 -0.807245 0.486975 17 6 0 -3.470924 -0.246566 -1.766913 18 6 0 2.659366 -0.983874 1.074638 19 6 0 -5.286038 -0.989753 0.207549 20 6 0 -4.810021 -0.419000 -2.100407 21 6 0 -3.204817 2.529847 1.300417 22 6 0 2.418028 -1.299697 2.383131 23 6 0 -5.695241 -0.787696 -1.101117 24 6 0 3.954485 -0.573913 0.498169 25 6 0 -2.799873 3.644694 -0.422099 26 6 0 5.152636 -0.726792 1.207129 27 6 0 3.991124 -0.017003 -0.786103 28 6 0 6.358190 -0.324480 0.655364 29 6 0 5.191253 0.386813 -1.349490 30 6 0 6.380396 0.235411 -0.627532 31 6 0 7.626682 0.651798 -1.204651 32 1 0 -1.529853 -1.997153 1.062306 33 1 0 -0.314012 1.082030 1.108750 34 1 0 -1.736508 0.429535 1.952971 35 1 0 -0.160779 -2.178964 -1.666555 36 1 0 -1.815350 -2.714764 -1.307411 37 1 0 -0.436318 -3.526774 -0.545835 38 1 0 -1.013349 1.183813 -1.365626 39 1 0 -2.758274 0.035146 -2.532157 40 1 0 -5.982870 -1.277118 0.984420 41 1 0 -5.163865 -0.271790 -3.113455 42 1 0 -3.614335 2.120800 2.212598 43 1 0 3.102983 -1.306476 3.217968 44 1 0 -2.867297 4.390598 -1.200805 45 1 0 5.153036 -1.174291 2.194721 46 1 0 3.064935 0.097489 -1.336500 47 1 0 7.281102 -0.447657 1.210368 48 1 0 5.210991 0.819657 -2.343196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599524 4.266339 6.292764 0.000000 5 N 5.073854 3.507964 6.083212 2.957138 0.000000 6 N 2.560102 5.326274 8.705926 3.094875 4.811646 7 N 5.960402 4.644526 6.400464 2.824263 1.353484 8 N 7.159531 4.716044 5.975903 4.772978 2.188155 9 N 9.347886 12.814672 15.748734 9.487317 11.060594 10 C 3.850962 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106407 6.372672 2.392384 3.829940 12 C 3.663099 2.941143 6.368444 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855125 14 C 3.920799 4.113518 6.398381 2.824421 5.019544 15 C 1.744963 4.151475 7.839280 3.014375 4.312151 16 C 5.234458 1.352176 3.588391 3.734435 3.370176 17 C 6.251624 3.613560 3.610532 2.746042 3.612321 18 C 2.534283 6.247412 9.963237 4.362914 5.657007 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400459 4.108158 2.353839 4.134005 4.585655 21 C 5.943264 3.578989 5.813060 4.189304 1.340436 22 C 1.715501 6.006899 10.147411 5.111015 5.868560 23 C 7.498075 3.587400 1.341171 4.989562 4.889591 24 C 3.981523 7.622504 11.116110 5.149081 6.608033 25 C 7.097797 5.190463 6.301268 4.032669 2.089301 26 C 4.705410 8.724555 12.423107 6.530803 7.790353 27 C 4.969005 8.021619 11.040072 4.836430 6.610931 28 C 6.079410 9.992884 13.521959 7.446843 8.796384 29 C 6.287234 9.382857 12.256985 6.008527 7.766891 30 C 6.759306 10.289104 13.447375 7.223400 8.786637 31 C 8.190310 11.682027 14.707975 8.451891 10.024991 32 H 2.775147 2.359055 6.080658 3.304545 4.075626 33 H 3.334022 3.904386 7.419091 2.568972 2.075253 34 H 3.346782 2.317674 6.385990 3.352949 2.059645 35 H 4.388141 4.965064 6.944425 2.535064 5.202777 36 H 4.787425 3.922632 5.467322 3.117152 5.151436 37 H 3.827401 4.627303 7.092533 3.850668 5.928582 38 H 5.212772 4.584438 6.350312 0.972474 2.488641 39 H 6.458875 4.491709 4.493266 2.328812 3.846640 40 H 6.949300 2.570413 2.608444 5.836262 5.086037 41 H 8.353300 5.191075 2.597684 4.752873 5.390994 42 H 5.823651 3.155188 5.824970 4.845573 2.127998 43 H 2.452359 6.816064 11.106183 6.150567 6.684067 44 H 8.043707 6.192468 6.756543 4.633353 3.130160 45 H 4.439005 8.714952 12.667340 7.041130 8.082615 46 H 4.898487 7.388279 10.112003 3.882921 5.893098 47 H 6.779920 10.859152 14.518440 8.493562 9.732810 48 H 7.108309 9.846427 12.367444 6.149149 8.028085 6 7 8 9 10 6 N 0.000000 7 N 5.130598 0.000000 8 N 6.980635 2.254748 0.000000 9 N 7.612670 10.699624 12.769891 0.000000 10 C 3.203694 2.980869 4.424128 10.335166 0.000000 11 C 2.491527 4.471246 5.864765 10.046491 1.558355 12 C 3.552037 2.430273 3.603374 10.355080 1.549003 13 C 4.652368 3.361873 4.203459 11.780940 1.536038 14 C 3.034620 5.407083 6.926127 10.128304 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509595 4.206075 4.390739 12.886535 2.574251 17 C 5.475977 3.643527 4.509014 12.168144 2.548476 18 C 1.379310 6.027469 7.803340 6.864805 4.411485 19 C 6.842469 5.100148 4.861012 14.184849 3.864185 20 C 6.815481 4.634060 4.966987 13.524317 3.842718 21 C 6.049904 2.199939 1.323682 12.302856 3.533976 22 C 2.314204 6.502492 7.985712 7.765993 4.791808 23 C 7.380758 5.253316 5.111316 14.450150 4.328392 24 C 2.458302 6.739484 8.670726 5.389313 5.516474 25 C 6.441049 1.321873 1.355381 11.804478 4.085042 26 C 3.736070 7.975151 9.822391 4.831795 6.819248 27 C 2.841594 6.462941 8.567570 4.832245 5.547703 28 C 4.873927 8.822155 10.749090 3.509358 7.912667 29 C 4.224177 7.476974 9.611299 3.509702 6.841966 30 C 5.069769 8.600952 10.653709 2.595168 7.923337 31 C 6.470884 9.732093 11.800490 1.160012 9.244866 32 H 3.327989 4.960925 5.978876 10.940287 2.140712 33 H 2.964850 2.720524 4.198848 9.370247 2.164794 34 H 3.992185 3.305066 3.917076 10.999642 2.197761 35 H 2.808728 5.334817 7.110640 9.347861 2.830128 36 H 4.068732 5.512474 6.830435 11.092204 2.771376 37 H 3.274945 6.411614 7.883675 10.194441 3.500355 38 H 3.769801 1.992222 4.082008 9.654109 1.934946 39 H 5.247355 3.538606 4.824876 11.464480 2.713654 40 H 7.577931 5.923275 5.389238 15.027882 4.725701 41 H 7.554947 5.217166 5.567879 13.930188 4.711450 42 H 6.376046 3.227751 2.152911 12.898987 3.925115 43 H 3.356780 7.350633 8.733172 7.730558 5.807946 44 H 7.162067 2.101104 2.150446 12.002995 4.923936 45 H 4.091005 8.431542 10.132279 5.633759 7.126296 46 H 2.472878 5.647821 7.818848 5.649816 4.745241 47 H 5.836525 9.803160 11.670682 3.492224 8.900458 48 H 4.856602 7.561612 9.750105 3.492464 7.155058 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532143 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871062 2.495359 0.000000 16 C 3.166633 3.088522 1.393913 3.836904 4.492093 17 C 3.567523 3.638142 1.394850 3.628829 4.912948 18 C 3.672840 4.412560 5.890416 4.293330 2.217686 19 C 4.447603 4.387824 2.448954 4.860081 5.831906 20 C 4.745060 4.797681 2.438531 4.689769 6.168926 21 C 4.829897 2.528359 3.456524 6.032870 5.414468 22 C 3.915445 4.551724 6.182259 4.770521 2.436298 23 C 5.075600 5.073074 2.792453 5.193308 6.529550 24 C 4.941178 5.524709 7.021457 5.352918 3.586028 25 C 5.612397 3.475239 4.082859 6.531310 6.171835 26 C 6.160094 6.704162 8.326895 6.588540 4.722481 27 C 5.226349 5.711741 7.009524 5.442741 4.126752 28 C 7.354067 7.818007 9.424767 7.674222 5.972522 29 C 6.587748 6.982241 8.278079 6.710640 5.511434 30 C 7.538602 7.939846 9.404339 7.728060 6.302939 31 C 8.919311 9.263545 10.706106 9.042066 7.720027 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462484 4.184543 2.624784 34 H 2.746592 1.088989 2.863066 4.224716 3.073239 35 H 2.167667 4.191978 3.541147 1.090550 2.755886 36 H 2.171106 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726260 38 H 3.224551 2.424405 2.713396 3.781109 3.754939 39 H 3.755486 3.879918 2.130492 3.635158 4.939395 40 H 5.160322 5.068084 3.424301 5.640298 6.474510 41 H 5.626244 5.705579 3.422498 5.392869 7.024639 42 H 4.988225 2.864108 3.753020 6.272148 5.569771 43 H 4.950272 5.422301 7.181836 5.813744 3.495925 44 H 6.467466 4.458351 4.880819 7.254576 7.021088 45 H 6.338465 6.921632 8.607572 6.861563 4.845850 46 H 4.583646 5.064652 6.148583 4.728622 3.726982 47 H 8.289273 8.743637 10.415969 8.629962 6.865996 48 H 7.055007 7.381822 8.513947 7.065340 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796947 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390731 8.135830 2.424668 0.000000 21 C 3.513233 4.145817 6.840018 4.232426 4.778911 22 C 6.655881 7.280914 1.367531 8.011358 8.551165 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900952 7.770100 1.475710 9.254440 9.142930 25 C 4.685397 4.171420 7.312123 5.296751 4.834359 26 C 9.124468 9.134623 2.509989 10.489720 10.501860 27 C 8.074388 7.529731 2.484105 9.380796 8.907814 28 C 10.313884 10.123487 3.780462 11.671812 11.503571 29 C 9.393252 8.695328 3.763726 10.681430 10.061744 30 C 10.435613 9.928696 4.269672 11.760275 11.305885 31 C 11.783388 11.148096 5.704806 13.093026 12.514813 32 H 2.751404 3.851855 4.310039 3.981758 4.822118 33 H 4.138310 4.472215 3.620787 5.461273 5.724149 34 H 2.923599 4.159669 4.700308 4.202385 5.157167 35 H 4.563397 3.834227 4.110425 5.585228 4.990105 36 H 3.374226 3.007336 5.356605 4.161304 3.855831 37 H 4.556253 4.632454 4.321520 5.524840 5.586074 38 H 3.997421 2.871706 4.913511 5.045309 4.186124 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647680 1.082442 3.410000 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414564 4.632655 7.091775 4.060831 5.146092 43 H 7.573216 8.317974 2.212404 8.918442 9.575403 44 H 5.569860 4.710428 8.037822 6.064812 5.264569 45 H 9.262247 9.535612 2.740299 10.628131 10.875711 46 H 7.297598 6.559046 2.673466 8.561830 7.928760 47 H 11.253148 11.158436 4.654718 12.618737 12.536239 48 H 9.718666 8.766104 4.630886 10.952986 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793294 8.844618 0.000000 24 C 7.844268 2.537823 9.783692 0.000000 25 C 2.091393 7.716398 5.337631 8.016539 0.000000 26 C 8.970029 3.031383 11.090904 1.400557 9.219906 27 C 7.913380 3.763506 9.722081 1.400302 7.723870 28 C 10.000719 4.411474 12.189545 2.421720 10.039192 29 C 9.061379 4.946468 10.952484 2.422072 8.679397 30 C 10.042795 5.207783 12.128150 2.794145 9.795037 31 C 11.274919 6.618956 13.399869 4.229301 10.875792 32 H 4.832797 4.220993 4.847024 5.694017 5.970497 33 H 3.238775 3.841967 6.110402 4.618986 3.884617 34 H 2.644441 4.520558 5.145937 5.959090 4.136297 35 H 6.343657 4.880913 5.734598 4.919107 6.513715 36 H 6.019745 5.791718 4.337016 6.413607 6.495827 37 H 6.910564 4.656824 5.955431 5.393374 7.551931 38 H 3.704339 5.656443 5.086937 5.589518 3.183999 39 H 4.594732 7.261953 3.369083 7.390194 4.181257 40 H 4.723390 8.516571 2.161418 9.974065 6.027769 41 H 5.582948 9.420942 2.144300 9.812208 5.307608 42 H 1.080323 6.936734 4.875471 8.215095 3.150750 43 H 7.627759 1.079889 9.814905 2.942620 8.521025 44 H 3.135670 8.553286 5.901011 8.606369 1.080418 45 H 9.185539 2.744356 11.344475 2.162236 9.660182 46 H 7.223537 4.025701 8.807930 2.146646 6.914822 47 H 10.900831 5.074528 13.184994 3.404342 11.001742 48 H 9.328799 5.884766 11.093793 3.405026 8.708926 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149699 8.073702 7.528168 8.391181 33 H 5.758972 4.830377 6.833894 6.069120 6.967534 34 H 7.025217 6.364565 8.232646 7.674760 8.519437 35 H 6.212828 4.763147 7.164313 5.943735 7.049521 36 H 7.669926 6.423769 8.739148 7.662508 8.737048 37 H 6.492241 5.654950 7.606768 6.901564 7.786417 38 H 6.949018 5.179050 7.790952 6.255602 7.490775 39 H 8.783240 6.971786 9.664344 8.044710 9.337183 40 H 11.151321 10.207997 12.382147 11.535893 12.559318 41 H 11.193957 9.449620 12.122893 10.524914 11.819773 42 H 9.272515 8.450173 10.385356 9.655753 10.560098 43 H 2.929264 4.299316 4.257655 5.299978 5.282681 44 H 9.813518 8.163140 10.525537 8.999590 10.154508 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282001 3.310860 0.000000 34 H 9.883789 2.593222 1.778188 0.000000 35 H 8.298862 3.058447 4.284844 4.731612 0.000000 36 H 10.024782 2.492395 4.744207 4.530223 1.775857 37 H 9.105299 2.474203 4.898336 4.856635 1.774408 38 H 8.657891 4.034870 2.573319 3.479222 3.482198 39 H 10.487604 4.308065 4.508502 4.616917 3.521155 40 H 13.918787 4.511527 6.141416 4.677857 6.460475 41 H 12.965131 5.798267 6.571219 6.156891 5.546324 42 H 11.840439 4.756655 3.631756 2.540476 6.742614 43 H 6.622556 5.156266 4.672217 5.294772 5.939018 44 H 11.140117 6.907516 4.774927 5.187968 7.120485 45 H 4.583585 6.827918 6.013230 7.077889 6.644956 46 H 4.597192 5.590516 4.285540 5.829642 3.961869 47 H 2.675919 8.947390 7.748291 9.090556 8.164294 48 H 2.675822 8.060449 6.520003 8.177835 6.189142 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816083 0.000000 39 H 3.154539 4.692998 2.392696 0.000000 40 H 4.968656 6.177934 6.022876 4.948371 0.000000 41 H 4.521335 6.287869 4.732914 2.493790 4.298143 42 H 6.245757 7.042999 4.521809 5.253141 4.320210 43 H 6.830250 5.623397 6.644927 8.319748 9.356405 44 H 7.183601 8.308033 3.707797 4.555693 6.826786 45 H 7.949615 6.654751 7.500735 9.294888 11.201955 46 H 5.632654 5.100902 4.220586 5.945018 9.441345 47 H 9.706926 8.492572 8.837157 10.725141 13.291802 48 H 7.933123 7.349426 6.311153 8.010015 11.864738 41 42 43 44 45 41 H 0.000000 42 H 6.040891 0.000000 43 H 10.464141 7.607847 0.000000 44 H 5.538078 4.166698 9.360899 0.000000 45 H 11.637426 9.366148 2.295043 10.335537 0.000000 46 H 8.426570 7.829593 4.766103 7.323972 4.295010 47 H 13.175871 11.238860 4.714309 11.498367 2.454712 48 H 10.460507 10.016717 6.315907 8.905920 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833827 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8560309984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8139165121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2287 1770. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000633 -0.000003581 -0.000002309 2 9 0.000000380 -0.000002273 -0.000000465 3 9 -0.000000320 0.000002055 0.000000526 4 8 -0.000000193 0.000001631 0.000000648 5 7 0.000000339 -0.000000864 0.000003255 6 7 -0.000000021 -0.000000356 -0.000001721 7 7 -0.000000027 0.000000620 0.000004250 8 7 0.000000130 -0.000000696 0.000005934 9 7 -0.000000300 0.000001994 -0.000000626 10 6 -0.000000117 0.000000174 0.000000240 11 6 0.000000025 -0.000000441 -0.000001804 12 6 0.000000223 -0.000001319 0.000001602 13 6 -0.000000139 0.000000709 0.000000074 14 6 -0.000000271 0.000001174 -0.000003143 15 6 0.000000331 -0.000001222 -0.000001910 16 6 0.000000046 -0.000000629 0.000000090 17 6 -0.000000380 0.000002415 0.000000691 18 6 -0.000000052 -0.000001676 -0.000001968 19 6 0.000000182 -0.000000153 0.000000223 20 6 -0.000000452 0.000002940 0.000000706 21 6 0.000000353 -0.000001735 0.000004314 22 6 0.000000510 -0.000003303 -0.000002031 23 6 -0.000000399 0.000001634 0.000000215 24 6 0.000000212 -0.000000793 -0.000001562 25 6 0.000000141 0.000000482 0.000005594 26 6 0.000000438 -0.000001867 -0.000001987 27 6 -0.000000160 0.000000996 -0.000001028 28 6 0.000000194 -0.000001122 -0.000001860 29 6 -0.000000229 0.000001687 -0.000000568 30 6 -0.000000164 0.000000638 -0.000001123 31 6 -0.000000429 0.000001283 -0.000000731 32 1 0.000000203 -0.000001384 -0.000002224 33 1 0.000000299 -0.000001532 0.000001640 34 1 0.000000513 -0.000002619 0.000001103 35 1 -0.000000448 0.000002209 -0.000002775 36 1 -0.000000368 0.000001792 -0.000003085 37 1 -0.000000241 0.000000730 -0.000004503 38 1 -0.000000321 0.000001902 0.000001945 39 1 -0.000000631 0.000003436 0.000000836 40 1 0.000000161 -0.000001182 -0.000000180 41 1 -0.000000752 0.000004300 0.000000977 42 1 0.000000637 -0.000002878 0.000003810 43 1 0.000000729 -0.000004459 -0.000002366 44 1 -0.000000151 0.000001677 0.000006693 45 1 0.000000487 -0.000003151 -0.000002737 46 1 -0.000000327 0.000001686 -0.000000446 47 1 0.000000269 -0.000001906 -0.000002233 48 1 -0.000000542 0.000002974 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001851 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 0.000000056 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= -2.73D-12 DEPred=-9.64D-12 R= 2.83D-01 Trust test= 2.83D-01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.13572051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61893 0.38107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 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R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 -0.00000 0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 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0.00287 0.00000 0.00000 -0.00000 0.00000 0.00287 D80 -3.13720 0.00000 0.00000 -0.00000 0.00000 -3.13720 D81 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D82 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D85 0.00298 -0.00000 -0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12336 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92614 0.00000 0.00000 0.00000 0.00000 -2.92613 D90 0.21707 0.00000 0.00000 0.00000 0.00000 0.21708 D91 0.23009 0.00000 0.00000 0.00000 0.00000 0.23009 D92 -2.90989 0.00000 0.00000 0.00000 0.00000 -2.90989 D93 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D105 3.13288 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 -0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D111 3.12353 0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 0.00000 0.00000 -3.14045 D124 -0.00170 -0.00000 -0.00000 0.00000 0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.830229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700326 2.596324 2 9 0 -3.549655 -1.001939 1.765938 3 9 0 -6.991701 -0.957355 -1.399691 4 8 0 -0.814815 0.237145 -1.265063 5 7 0 -2.120079 2.019280 0.700883 6 7 0 1.556014 -1.052324 0.249758 7 7 0 -1.849500 2.725920 -0.421331 8 7 0 -3.659670 3.572226 0.623150 9 7 0 8.633960 0.988850 -1.670925 10 6 0 -1.514321 -0.222092 -0.134173 11 6 0 -0.878587 -1.580402 0.289272 12 6 0 -1.368038 0.817733 1.004587 13 6 0 -2.998793 -0.433061 -0.467713 14 6 0 -0.819074 -2.561704 -0.885873 15 6 0 0.489745 -1.407761 0.898007 16 6 0 -3.943013 -0.807243 0.486976 17 6 0 -3.470924 -0.246568 -1.766913 18 6 0 2.659365 -0.983875 1.074638 19 6 0 -5.286039 -0.989751 0.207550 20 6 0 -4.810021 -0.419002 -2.100407 21 6 0 -3.204814 2.529848 1.300416 22 6 0 2.418028 -1.299699 2.383131 23 6 0 -5.695241 -0.787696 -1.101116 24 6 0 3.954485 -0.573913 0.498169 25 6 0 -2.799870 3.644693 -0.422102 26 6 0 5.152636 -0.726796 1.207127 27 6 0 3.991123 -0.016998 -0.786101 28 6 0 6.358190 -0.324482 0.655363 29 6 0 5.191252 0.386819 -1.349487 30 6 0 6.380394 0.235414 -0.627531 31 6 0 7.626680 0.651803 -1.204650 32 1 0 -1.529853 -1.997153 1.062307 33 1 0 -0.314010 1.082030 1.108749 34 1 0 -1.736506 0.429535 1.952971 35 1 0 -0.160780 -2.178967 -1.666554 36 1 0 -1.815351 -2.714766 -1.307409 37 1 0 -0.436320 -3.526776 -0.545834 38 1 0 -1.013348 1.183811 -1.365627 39 1 0 -2.758274 0.035143 -2.532158 40 1 0 -5.982870 -1.277114 0.984422 41 1 0 -5.163865 -0.271793 -3.113455 42 1 0 -3.614332 2.120802 2.212596 43 1 0 3.102983 -1.306478 3.217967 44 1 0 -2.867294 4.390596 -1.200809 45 1 0 5.153037 -1.174299 2.194717 46 1 0 3.064933 0.097497 -1.336497 47 1 0 7.281102 -0.447662 1.210365 48 1 0 5.210989 0.819667 -2.343192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755884 4.676631 0.000000 4 O 4.599525 4.266339 6.292764 0.000000 5 N 5.073856 3.507962 6.083212 2.957138 0.000000 6 N 2.560103 5.326274 8.705925 3.094874 4.811645 7 N 5.960403 4.644525 6.400464 2.824262 1.353484 8 N 7.159533 4.716042 5.975903 4.772977 2.188155 9 N 9.347886 12.814670 15.748733 9.487315 11.060589 10 C 3.850962 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106407 6.372672 2.392384 3.829940 12 C 3.663101 2.941143 6.368445 2.407166 1.449661 13 C 5.014999 2.369867 4.133616 2.419649 2.855125 14 C 3.920798 4.113519 6.398381 2.824421 5.019544 15 C 1.744963 4.151475 7.839280 3.014375 4.312151 16 C 5.234458 1.352176 3.588391 3.734435 3.370175 17 C 6.251624 3.613560 3.610532 2.746042 3.612322 18 C 2.534283 6.247412 9.963237 4.362914 5.657006 19 C 6.542920 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134005 4.585655 21 C 5.943265 3.578987 5.813061 4.189303 1.340436 22 C 1.715501 6.006899 10.147411 5.111015 5.868560 23 C 7.498076 3.587400 1.341171 4.989562 4.889591 24 C 3.981523 7.622504 11.116109 5.149080 6.608031 25 C 7.097799 5.190461 6.301267 4.032668 2.089301 26 C 4.705410 8.724555 12.423107 6.530802 7.790353 27 C 4.969005 8.021617 11.040072 4.836427 6.610926 28 C 6.079410 9.992884 13.521959 7.446842 8.796382 29 C 6.287234 9.382856 12.256984 6.008524 7.766885 30 C 6.759306 10.289102 13.447374 7.223399 8.786633 31 C 8.190310 11.682026 14.707974 8.451889 10.024987 32 H 2.775147 2.359056 6.080657 3.304545 4.075626 33 H 3.334024 3.904385 7.419091 2.568972 2.075253 34 H 3.346783 2.317673 6.385991 3.352949 2.059646 35 H 4.388141 4.965065 6.944425 2.535065 5.202777 36 H 4.787424 3.922633 5.467322 3.117153 5.151436 37 H 3.827399 4.627304 7.092533 3.850668 5.928582 38 H 5.212773 4.584437 6.350312 0.972474 2.488640 39 H 6.458876 4.491709 4.493266 2.328812 3.846641 40 H 6.949301 2.570413 2.608444 5.836262 5.086036 41 H 8.353301 5.191075 2.597684 4.752873 5.390995 42 H 5.823653 3.155186 5.824971 4.845573 2.127998 43 H 2.452359 6.816064 11.106183 6.150567 6.684067 44 H 8.043709 6.192466 6.756542 4.633352 3.130160 45 H 4.439005 8.714953 12.667340 7.041130 8.082617 46 H 4.898487 7.388277 10.112002 3.882918 5.893090 47 H 6.779920 10.859152 14.518440 8.493561 9.732809 48 H 7.108309 9.846425 12.367443 6.149147 8.028077 6 7 8 9 10 6 N 0.000000 7 N 5.130596 0.000000 8 N 6.980633 2.254748 0.000000 9 N 7.612670 10.699618 12.769885 0.000000 10 C 3.203693 2.980869 4.424128 10.335164 0.000000 11 C 2.491527 4.471246 5.864765 10.046491 1.558355 12 C 3.552036 2.430273 3.603374 10.355077 1.549003 13 C 4.652367 3.361873 4.203459 11.780938 1.536038 14 C 3.034621 5.407082 6.926126 10.128306 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547054 16 C 5.509594 4.206074 4.390737 12.886533 2.574251 17 C 5.475976 3.643528 4.509015 12.168143 2.548476 18 C 1.379310 6.027468 7.803339 6.864805 4.411485 19 C 6.842469 5.100147 4.861011 14.184848 3.864185 20 C 6.815480 4.634060 4.966987 13.524316 3.842718 21 C 6.049903 2.199939 1.323682 12.302850 3.533976 22 C 2.314204 6.502493 7.985712 7.765993 4.791809 23 C 7.380758 5.253316 5.111316 14.450149 4.328392 24 C 2.458302 6.739482 8.670724 5.389313 5.516473 25 C 6.441048 1.321873 1.355381 11.804471 4.085041 26 C 3.736070 7.975151 9.822391 4.831795 6.819248 27 C 2.841595 6.462935 8.567564 4.832245 5.547701 28 C 4.873927 8.822154 10.749088 3.509357 7.912666 29 C 4.224177 7.476968 9.611292 3.509702 6.841964 30 C 5.069769 8.600948 10.653704 2.595168 7.923336 31 C 6.470884 9.732088 11.800484 1.160012 9.244864 32 H 3.327989 4.960924 5.978875 10.940287 2.140712 33 H 2.964848 2.720524 4.198848 9.370243 2.164794 34 H 3.992183 3.305066 3.917076 10.999638 2.197761 35 H 2.808729 5.334817 7.110639 9.347863 2.830128 36 H 4.068732 5.512473 6.830434 11.092206 2.771376 37 H 3.274946 6.411613 7.883675 10.194444 3.500355 38 H 3.769800 1.992221 4.082007 9.654106 1.934947 39 H 5.247353 3.538607 4.824877 11.464479 2.713654 40 H 7.577931 5.923274 5.389236 15.027881 4.725701 41 H 7.554946 5.217167 5.567880 13.930187 4.711450 42 H 6.376044 3.227751 2.152911 12.898982 3.925115 43 H 3.356780 7.350634 8.733173 7.730557 5.807946 44 H 7.162065 2.101104 2.150446 12.002989 4.923935 45 H 4.091004 8.431544 10.132281 5.633759 7.126296 46 H 2.472879 5.647813 7.818839 5.649816 4.745239 47 H 5.836524 9.803160 11.670682 3.492224 8.900457 48 H 4.856602 7.561603 9.750095 3.492463 7.155056 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532143 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166633 3.088522 1.393913 3.836905 4.492093 17 C 3.567523 3.638143 1.394850 3.628828 4.912948 18 C 3.672839 4.412558 5.890416 4.293330 2.217686 19 C 4.447603 4.387824 2.448954 4.860081 5.831907 20 C 4.745059 4.797682 2.438531 4.689768 6.168925 21 C 4.829896 2.528359 3.456524 6.032869 5.414468 22 C 3.915445 4.551725 6.182259 4.770521 2.436298 23 C 5.075600 5.073074 2.792453 5.193308 6.529550 24 C 4.941178 5.524707 7.021456 5.352919 3.586028 25 C 5.612397 3.475239 4.082858 6.531309 6.171834 26 C 6.160094 6.704162 8.326895 6.588539 4.722481 27 C 5.226350 5.711737 7.009522 5.442744 4.126753 28 C 7.354067 7.818005 9.424767 7.674222 5.972522 29 C 6.587749 6.982236 8.278077 6.710643 5.511435 30 C 7.538602 7.939843 9.404337 7.728062 6.302939 31 C 8.919311 9.263542 10.706105 9.042068 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184543 2.624784 34 H 2.746592 1.088989 2.863067 4.224716 3.073239 35 H 2.167667 4.191978 3.541147 1.090550 2.755886 36 H 2.171106 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726260 38 H 3.224551 2.424404 2.713397 3.781109 3.754939 39 H 3.755486 3.879919 2.130492 3.635157 4.939395 40 H 5.160322 5.068083 3.424301 5.640299 6.474510 41 H 5.626243 5.705580 3.422498 5.392868 7.024638 42 H 4.988225 2.864108 3.753021 6.272148 5.569771 43 H 4.950272 5.422301 7.181836 5.813744 3.495925 44 H 6.467466 4.458351 4.880819 7.254575 7.021088 45 H 6.338464 6.921634 8.607572 6.861561 4.845849 46 H 4.583647 5.064646 6.148581 4.728627 3.726983 47 H 8.289273 8.743637 10.415969 8.629961 6.865995 48 H 7.055008 7.381816 8.513945 7.065345 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630832 6.796946 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390730 8.135829 2.424668 0.000000 21 C 3.513232 4.145818 6.840017 4.232425 4.778912 22 C 6.655881 7.280914 1.367531 8.011358 8.551165 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900951 7.770100 1.475710 9.254440 9.142929 25 C 4.685396 4.171420 7.312122 5.296750 4.834359 26 C 9.124468 9.134622 2.509989 10.489720 10.501859 27 C 8.074386 7.529730 2.484105 9.380795 8.907813 28 C 10.313883 10.123486 3.780462 11.671811 11.503570 29 C 9.393251 8.695327 3.763726 10.681429 10.061743 30 C 10.435612 9.928694 4.269672 11.760274 11.305884 31 C 11.783386 11.148095 5.704806 13.093025 12.514812 32 H 2.751405 3.851855 4.310039 3.981758 4.822118 33 H 4.138310 4.472215 3.620786 5.461272 5.724149 34 H 2.923599 4.159670 4.700307 4.202385 5.157167 35 H 4.563397 3.834226 4.110425 5.585228 4.990105 36 H 3.374226 3.007335 5.356605 4.161304 3.855830 37 H 4.556253 4.632453 4.321520 5.524840 5.586074 38 H 3.997421 2.871706 4.913510 5.045309 4.186124 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647679 1.082442 3.410001 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414564 4.632656 7.091773 4.060831 5.146093 43 H 7.573216 8.317974 2.212404 8.918442 9.575403 44 H 5.569858 4.710428 8.037821 6.064811 5.264569 45 H 9.262247 9.535612 2.740299 10.628132 10.875710 46 H 7.297596 6.559044 2.673466 8.561829 7.928759 47 H 11.253148 11.158436 4.654718 12.618737 12.536239 48 H 9.718664 8.766103 4.630886 10.952984 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793295 8.844618 0.000000 24 C 7.844265 2.537823 9.783692 0.000000 25 C 2.091393 7.716399 5.337630 8.016536 0.000000 26 C 8.970029 3.031383 11.090903 1.400558 9.219906 27 C 7.913374 3.763506 9.722080 1.400302 7.723863 28 C 10.000717 4.411474 12.189544 2.421719 10.039191 29 C 9.061373 4.946468 10.952483 2.422072 8.679390 30 C 10.042790 5.207783 12.128149 2.794145 9.795032 31 C 11.274913 6.618956 13.399867 4.229301 10.875786 32 H 4.832797 4.220993 4.847024 5.694017 5.970497 33 H 3.238775 3.841968 6.110402 4.618983 3.884617 34 H 2.644441 4.520558 5.145938 5.959089 4.136297 35 H 6.343657 4.880912 5.734598 4.919108 6.513714 36 H 6.019745 5.791718 4.337015 6.413608 6.495826 37 H 6.910564 4.656823 5.955430 5.393376 7.551930 38 H 3.704339 5.656443 5.086937 5.589516 3.183998 39 H 4.594733 7.261953 3.369083 7.390193 4.181258 40 H 4.723389 8.516571 2.161419 9.974064 6.027767 41 H 5.582949 9.420942 2.144300 9.812207 5.307609 42 H 1.080323 6.936734 4.875472 8.215093 3.150750 43 H 7.627759 1.079889 9.814905 2.942619 8.521026 44 H 3.135670 8.553287 5.901010 8.606367 1.080418 45 H 9.185541 2.744357 11.344475 2.162236 9.660184 46 H 7.223529 4.025701 8.807929 2.146646 6.914813 47 H 10.900831 5.074528 13.184993 3.404342 11.001742 48 H 9.328790 5.884766 11.093791 3.405026 8.708916 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149699 8.073702 7.528169 8.391182 33 H 5.758972 4.830372 6.833893 6.069114 6.967531 34 H 7.025217 6.364561 8.232645 7.674756 8.519434 35 H 6.212828 4.763150 7.164313 5.943739 7.049522 36 H 7.669926 6.423772 8.739148 7.662511 8.737050 37 H 6.492240 5.654955 7.606768 6.901568 7.786420 38 H 6.949017 5.179046 7.790951 6.255598 7.490772 39 H 8.783239 6.971785 9.664343 8.044709 9.337182 40 H 11.151321 10.207996 12.382147 11.535892 12.559317 41 H 11.193956 9.449619 12.122892 10.524913 11.819772 42 H 9.272515 8.450167 10.385355 9.655747 10.560094 43 H 2.929264 4.299315 4.257655 5.299977 5.282680 44 H 9.813519 8.163134 10.525536 8.999583 10.154503 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281997 3.310860 0.000000 34 H 9.883786 2.593222 1.778188 0.000000 35 H 8.298864 3.058447 4.284843 4.731612 0.000000 36 H 10.024784 2.492395 4.744207 4.530223 1.775857 37 H 9.105302 2.474203 4.898336 4.856635 1.774408 38 H 8.657888 4.034870 2.573319 3.479222 3.482198 39 H 10.487602 4.308065 4.508503 4.616918 3.521154 40 H 13.918786 4.511527 6.141416 4.677857 6.460476 41 H 12.965130 5.798267 6.571220 6.156891 5.546323 42 H 11.840434 4.756655 3.631756 2.540476 6.742614 43 H 6.622555 5.156266 4.672217 5.294773 5.939018 44 H 11.140111 6.907516 4.774927 5.187968 7.120484 45 H 4.583585 6.827918 6.013231 7.077890 6.644954 46 H 4.597192 5.590517 4.285532 5.829637 3.961874 47 H 2.675919 8.947390 7.748291 9.090556 8.164293 48 H 2.675822 8.060450 6.519996 8.177830 6.189147 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154538 4.692997 2.392697 0.000000 40 H 4.968657 6.177935 6.022876 4.948371 0.000000 41 H 4.521334 6.287867 4.732914 2.493790 4.298143 42 H 6.245757 7.042999 4.521809 5.253142 4.320210 43 H 6.830250 5.623396 6.644927 8.319748 9.356405 44 H 7.183600 8.308033 3.707796 4.555693 6.826784 45 H 7.949613 6.654748 7.500736 9.294887 11.201955 46 H 5.632658 5.100909 4.220580 5.945017 9.441343 47 H 9.706926 8.492572 8.837157 10.725141 13.291802 48 H 7.933127 7.349433 6.311148 8.010014 11.864737 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464141 7.607848 0.000000 44 H 5.538079 4.166698 9.360900 0.000000 45 H 11.637425 9.366150 2.295045 10.335539 0.000000 46 H 8.426569 7.829586 4.766102 7.323963 4.295010 47 H 13.175870 11.238860 4.714309 11.498367 2.454713 48 H 10.460506 10.016708 6.315906 8.905909 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833827 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8561406748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8140261851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1441 409. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003540 -0.000002315 2 9 0.000000385 -0.000002342 -0.000000460 3 9 -0.000000297 0.000002055 0.000000526 4 8 -0.000000218 0.000001654 0.000000620 5 7 0.000000447 -0.000000869 0.000003274 6 7 0.000000121 -0.000000388 -0.000001658 7 7 -0.000000067 0.000000652 0.000004328 8 7 0.000000082 -0.000000689 0.000005831 9 7 -0.000000317 0.000001928 -0.000000628 10 6 -0.000000074 0.000000200 0.000000196 11 6 0.000000003 -0.000000439 -0.000001791 12 6 0.000000223 -0.000001305 0.000001612 13 6 -0.000000092 0.000000682 0.000000118 14 6 -0.000000270 0.000001176 -0.000003145 15 6 0.000000180 -0.000001266 -0.000001896 16 6 0.000000004 -0.000000633 0.000000062 17 6 -0.000000374 0.000002459 0.000000709 18 6 0.000000111 -0.000001594 -0.000001939 19 6 0.000000186 -0.000000206 0.000000175 20 6 -0.000000536 0.000002977 0.000000721 21 6 0.000000354 -0.000001756 0.000004236 22 6 0.000000553 -0.000003277 -0.000002177 23 6 -0.000000382 0.000001634 0.000000253 24 6 0.000000120 -0.000000783 -0.000001564 25 6 0.000000126 0.000000529 0.000005658 26 6 0.000000307 -0.000001735 -0.000001985 27 6 -0.000000176 0.000000837 -0.000000945 28 6 0.000000190 -0.000001071 -0.000001699 29 6 -0.000000356 0.000001563 -0.000000674 30 6 -0.000000196 0.000000607 -0.000001088 31 6 -0.000000228 0.000001387 -0.000000827 32 1 0.000000215 -0.000001392 -0.000002232 33 1 0.000000289 -0.000001535 0.000001648 34 1 0.000000510 -0.000002610 0.000001109 35 1 -0.000000441 0.000002218 -0.000002779 36 1 -0.000000370 0.000001791 -0.000003090 37 1 -0.000000237 0.000000717 -0.000004505 38 1 -0.000000327 0.000001835 0.000001950 39 1 -0.000000596 0.000003483 0.000000822 40 1 0.000000173 -0.000001209 -0.000000193 41 1 -0.000000753 0.000004329 0.000000981 42 1 0.000000615 -0.000002904 0.000003840 43 1 0.000000727 -0.000004462 -0.000002372 44 1 -0.000000150 0.000001669 0.000006712 45 1 0.000000485 -0.000003074 -0.000002694 46 1 -0.000000288 0.000001624 -0.000000473 47 1 0.000000277 -0.000001837 -0.000002206 48 1 -0.000000516 0.000002908 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006712 RMS 0.000001847 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 0.000000102 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.46D-11 DEPred=-3.83D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 8.83D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.99334813D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26763 0.73237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 -0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 -0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 -0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 -0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 0.00000 1.93199 A22 1.89675 -0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 -0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 -0.00000 0.00000 0.00000 1.89211 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.109716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700322 2.596324 2 9 0 -3.549656 -1.001943 1.765936 3 9 0 -6.991700 -0.957358 -1.399694 4 8 0 -0.814815 0.237148 -1.265061 5 7 0 -2.120082 2.019281 0.700886 6 7 0 1.556014 -1.052322 0.249759 7 7 0 -1.849503 2.725921 -0.421328 8 7 0 -3.659675 3.572225 0.623152 9 7 0 8.633963 0.988842 -1.670928 10 6 0 -1.514322 -0.222090 -0.134172 11 6 0 -0.878586 -1.580400 0.289273 12 6 0 -1.368040 0.817734 1.004589 13 6 0 -2.998793 -0.433061 -0.467713 14 6 0 -0.819072 -2.561701 -0.885873 15 6 0 0.489745 -1.407758 0.898007 16 6 0 -3.943013 -0.807246 0.486974 17 6 0 -3.470924 -0.246566 -1.766913 18 6 0 2.659366 -0.983873 1.074638 19 6 0 -5.286038 -0.989754 0.207548 20 6 0 -4.810020 -0.419001 -2.100408 21 6 0 -3.204818 2.529847 1.300417 22 6 0 2.418029 -1.299696 2.383131 23 6 0 -5.695240 -0.787697 -1.101118 24 6 0 3.954486 -0.573913 0.498169 25 6 0 -2.799874 3.644693 -0.422099 26 6 0 5.152637 -0.726794 1.207127 27 6 0 3.991124 -0.017001 -0.786103 28 6 0 6.358191 -0.324482 0.655363 29 6 0 5.191254 0.386814 -1.349489 30 6 0 6.380396 0.235410 -0.627533 31 6 0 7.626682 0.651796 -1.204652 32 1 0 -1.529853 -1.997151 1.062308 33 1 0 -0.314013 1.082031 1.108751 34 1 0 -1.736509 0.429535 1.952972 35 1 0 -0.160779 -2.178964 -1.666553 36 1 0 -1.815349 -2.714764 -1.307410 37 1 0 -0.436318 -3.526774 -0.545834 38 1 0 -1.013349 1.183814 -1.365625 39 1 0 -2.758273 0.035147 -2.532157 40 1 0 -5.982870 -1.277119 0.984419 41 1 0 -5.163864 -0.271790 -3.113456 42 1 0 -3.614336 2.120800 2.212598 43 1 0 3.102983 -1.306475 3.217968 44 1 0 -2.867299 4.390597 -1.200806 45 1 0 5.153037 -1.174294 2.194719 46 1 0 3.064935 0.097493 -1.336499 47 1 0 7.281103 -0.447661 1.210366 48 1 0 5.210991 0.819660 -2.343196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599524 4.266339 6.292764 0.000000 5 N 5.073855 3.507964 6.083213 2.957138 0.000000 6 N 2.560103 5.326275 8.705925 3.094874 4.811647 7 N 5.960402 4.644526 6.400464 2.824262 1.353484 8 N 7.159532 4.716044 5.975903 4.772977 2.188155 9 N 9.347886 12.814673 15.748734 9.487317 11.060596 10 C 3.850962 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106406 6.372672 2.392384 3.829940 12 C 3.663100 2.941143 6.368445 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855125 14 C 3.920799 4.113517 6.398380 2.824422 5.019544 15 C 1.744963 4.151475 7.839280 3.014375 4.312151 16 C 5.234458 1.352176 3.588391 3.734435 3.370176 17 C 6.251624 3.613560 3.610532 2.746042 3.612322 18 C 2.534283 6.247413 9.963237 4.362914 5.657008 19 C 6.542921 2.333184 2.343834 4.864741 4.395561 20 C 7.400460 4.108158 2.353839 4.134005 4.585655 21 C 5.943264 3.578989 5.813061 4.189303 1.340436 22 C 1.715501 6.006900 10.147411 5.111015 5.868560 23 C 7.498076 3.587400 1.341171 4.989562 4.889591 24 C 3.981523 7.622505 11.116110 5.149080 6.608034 25 C 7.097797 5.190463 6.301268 4.032668 2.089301 26 C 4.705410 8.724556 12.423107 6.530803 7.790356 27 C 4.969005 8.021620 11.040072 4.836429 6.610932 28 C 6.079410 9.992885 13.521959 7.446843 8.796386 29 C 6.287234 9.382858 12.256985 6.008526 7.766892 30 C 6.759306 10.289104 13.447375 7.223400 8.786638 31 C 8.190310 11.682028 14.707974 8.451891 10.024993 32 H 2.775147 2.359054 6.080658 3.304545 4.075626 33 H 3.334022 3.904386 7.419091 2.568972 2.075253 34 H 3.346783 2.317675 6.385991 3.352949 2.059646 35 H 4.388141 4.965063 6.944424 2.535065 5.202778 36 H 4.787425 3.922630 5.467321 3.117153 5.151435 37 H 3.827400 4.627302 7.092532 3.850669 5.928582 38 H 5.212772 4.584437 6.350312 0.972474 2.488640 39 H 6.458876 4.491709 4.493266 2.328812 3.846640 40 H 6.949301 2.570413 2.608444 5.836262 5.086038 41 H 8.353301 5.191075 2.597685 4.752874 5.390994 42 H 5.823652 3.155189 5.824972 4.845573 2.127998 43 H 2.452359 6.816065 11.106184 6.150566 6.684068 44 H 8.043707 6.192468 6.756542 4.633352 3.130160 45 H 4.439005 8.714954 12.667340 7.041129 8.082618 46 H 4.898487 7.388279 10.112003 3.882920 5.893098 47 H 6.779920 10.859154 14.518440 8.493562 9.732813 48 H 7.108310 9.846428 12.367443 6.149149 8.028085 6 7 8 9 10 6 N 0.000000 7 N 5.130598 0.000000 8 N 6.980635 2.254748 0.000000 9 N 7.612670 10.699626 12.769894 0.000000 10 C 3.203694 2.980869 4.424128 10.335166 0.000000 11 C 2.491527 4.471246 5.864765 10.046491 1.558355 12 C 3.552038 2.430273 3.603374 10.355082 1.549003 13 C 4.652368 3.361873 4.203459 11.780940 1.536038 14 C 3.034620 5.407083 6.926126 10.128304 2.553861 15 C 1.297494 4.929506 6.487947 8.869690 2.547054 16 C 5.509594 4.206075 4.390739 12.886535 2.574251 17 C 5.475976 3.643527 4.509014 12.168144 2.548476 18 C 1.379310 6.027469 7.803341 6.864805 4.411485 19 C 6.842469 5.100148 4.861012 14.184849 3.864185 20 C 6.815480 4.634059 4.966986 13.524317 3.842718 21 C 6.049905 2.199939 1.323682 12.302859 3.533976 22 C 2.314204 6.502493 7.985713 7.765993 4.791809 23 C 7.380758 5.253316 5.111316 14.450150 4.328392 24 C 2.458302 6.739486 8.670727 5.389313 5.516475 25 C 6.441049 1.321873 1.355381 11.804481 4.085041 26 C 3.736070 7.975154 9.822394 4.831795 6.819249 27 C 2.841595 6.462941 8.567571 4.832245 5.547703 28 C 4.873927 8.822158 10.749093 3.509357 7.912668 29 C 4.224177 7.476975 9.611300 3.509702 6.841966 30 C 5.069769 8.600954 10.653711 2.595168 7.923338 31 C 6.470884 9.732095 11.800492 1.160012 9.244867 32 H 3.327989 4.960924 5.978875 10.940287 2.140712 33 H 2.964850 2.720524 4.198848 9.370250 2.164794 34 H 3.992186 3.305066 3.917076 10.999644 2.197761 35 H 2.808728 5.334817 7.110640 9.347861 2.830128 36 H 4.068732 5.512473 6.830434 11.092203 2.771376 37 H 3.274945 6.411613 7.883675 10.194441 3.500355 38 H 3.769801 1.992221 4.082007 9.654111 1.934947 39 H 5.247354 3.538605 4.824875 11.464480 2.713654 40 H 7.577931 5.923275 5.389238 15.027883 4.725701 41 H 7.554946 5.217165 5.567879 13.930187 4.711450 42 H 6.376046 3.227751 2.152911 12.898990 3.925115 43 H 3.356780 7.350634 8.733173 7.730557 5.807946 44 H 7.162067 2.101104 2.150446 12.002998 4.923935 45 H 4.091005 8.431545 10.132282 5.633759 7.126296 46 H 2.472879 5.647820 7.818847 5.649816 4.745241 47 H 5.836525 9.803164 11.670686 3.492224 8.900459 48 H 4.856602 7.561613 9.750105 3.492464 7.155059 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166632 3.088522 1.393913 3.836903 4.492093 17 C 3.567523 3.638142 1.394850 3.628829 4.912948 18 C 3.672839 4.412560 5.890416 4.293329 2.217686 19 C 4.447603 4.387824 2.448954 4.860080 5.831907 20 C 4.745060 4.797682 2.438531 4.689768 6.168926 21 C 4.829896 2.528359 3.456524 6.032869 5.414468 22 C 3.915445 4.551725 6.182259 4.770520 2.436298 23 C 5.075600 5.073074 2.792453 5.193307 6.529550 24 C 4.941178 5.524710 7.021457 5.352918 3.586028 25 C 5.612397 3.475239 4.082858 6.531309 6.171835 26 C 6.160094 6.704164 8.326895 6.588539 4.722481 27 C 5.226350 5.711742 7.009524 5.442742 4.126753 28 C 7.354067 7.818009 9.424768 7.674221 5.972522 29 C 6.587749 6.982242 8.278079 6.710641 5.511435 30 C 7.538602 7.939848 9.404339 7.728060 6.302939 31 C 8.919311 9.263547 10.706107 9.042066 7.720027 32 H 1.093349 2.820123 2.635361 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184543 2.624784 34 H 2.746592 1.088989 2.863067 4.224716 3.073240 35 H 2.167667 4.191978 3.541147 1.090550 2.755886 36 H 2.171106 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726260 38 H 3.224551 2.424404 2.713396 3.781110 3.754939 39 H 3.755487 3.879918 2.130492 3.635158 4.939395 40 H 5.160321 5.068084 3.424301 5.640297 6.474510 41 H 5.626244 5.705580 3.422498 5.392869 7.024639 42 H 4.988225 2.864108 3.753021 6.272148 5.569771 43 H 4.950272 5.422302 7.181836 5.813744 3.495925 44 H 6.467466 4.458351 4.880818 7.254575 7.021088 45 H 6.338464 6.921635 8.607573 6.861562 4.845850 46 H 4.583647 5.064652 6.148583 4.728624 3.726983 47 H 8.289273 8.743640 10.415970 8.629960 6.865996 48 H 7.055007 7.381823 8.513948 7.065342 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796946 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390730 8.135829 2.424668 0.000000 21 C 3.513233 4.145817 6.840019 4.232426 4.778911 22 C 6.655882 7.280914 1.367531 8.011359 8.551166 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900952 7.770100 1.475710 9.254441 9.142929 25 C 4.685397 4.171419 7.312123 5.296751 4.834358 26 C 9.124469 9.134623 2.509989 10.489721 10.501860 27 C 8.074388 7.529731 2.484105 9.380796 8.907813 28 C 10.313885 10.123487 3.780463 11.671812 11.503571 29 C 9.393253 8.695328 3.763726 10.681430 10.061744 30 C 10.435613 9.928695 4.269672 11.760276 11.305885 31 C 11.783388 11.148096 5.704806 13.093027 12.514813 32 H 2.751404 3.851856 4.310039 3.981758 4.822119 33 H 4.138310 4.472215 3.620788 5.461273 5.724149 34 H 2.923600 4.159670 4.700309 4.202386 5.157167 35 H 4.563396 3.834226 4.110424 5.585227 4.990105 36 H 3.374224 3.007336 5.356604 4.161302 3.855830 37 H 4.556252 4.632453 4.321520 5.524838 5.586074 38 H 3.997421 2.871706 4.913510 5.045309 4.186124 39 H 3.350879 1.082974 6.587730 3.866006 2.145302 40 H 2.151569 3.865455 8.647680 1.082442 3.410001 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414565 4.632656 7.091775 4.060832 5.146093 43 H 7.573217 8.317974 2.212404 8.918443 9.575404 44 H 5.569859 4.710427 8.037822 6.064811 5.264568 45 H 9.262248 9.535612 2.740299 10.628132 10.875711 46 H 7.297598 6.559046 2.673466 8.561830 7.928760 47 H 11.253149 11.158436 4.654718 12.618738 12.536239 48 H 9.718666 8.766104 4.630886 10.952986 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793295 8.844618 0.000000 24 C 7.844269 2.537823 9.783692 0.000000 25 C 2.091393 7.716399 5.337631 8.016540 0.000000 26 C 8.970032 3.031383 11.090904 1.400558 9.219909 27 C 7.913380 3.763506 9.722081 1.400302 7.723870 28 C 10.000722 4.411474 12.189545 2.421720 10.039195 29 C 9.061380 4.946468 10.952484 2.422072 8.679398 30 C 10.042797 5.207783 12.128150 2.794145 9.795039 31 C 11.274921 6.618956 13.399869 4.229301 10.875794 32 H 4.832796 4.220993 4.847024 5.694017 5.970497 33 H 3.238775 3.841968 6.110402 4.618987 3.884617 34 H 2.644441 4.520559 5.145938 5.959092 4.136297 35 H 6.343658 4.880912 5.734597 4.919107 6.513715 36 H 6.019745 5.791718 4.337014 6.413607 6.495826 37 H 6.910563 4.656823 5.955429 5.393374 7.551930 38 H 3.704339 5.656443 5.086937 5.589518 3.183998 39 H 4.594732 7.261953 3.369083 7.390194 4.181256 40 H 4.723391 8.516572 2.161419 9.974065 6.027769 41 H 5.582948 9.420942 2.144300 9.812207 5.307607 42 H 1.080323 6.936735 4.875473 8.215096 3.150750 43 H 7.627760 1.079889 9.814906 2.942620 8.521026 44 H 3.135670 8.553287 5.901010 8.606370 1.080418 45 H 9.185542 2.744357 11.344475 2.162236 9.660185 46 H 7.223536 4.025701 8.807930 2.146646 6.914821 47 H 10.900835 5.074528 13.184994 3.404342 11.001746 48 H 9.328800 5.884766 11.093793 3.405026 8.708926 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149699 8.073702 7.528169 8.391181 33 H 5.758974 4.830378 6.833897 6.069121 6.967536 34 H 7.025219 6.364566 8.232648 7.674762 8.519439 35 H 6.212827 4.763148 7.164312 5.943736 7.049520 36 H 7.669925 6.423770 8.739147 7.662509 8.737048 37 H 6.492240 5.654952 7.606767 6.901565 7.786417 38 H 6.949019 5.179050 7.790953 6.255602 7.490775 39 H 8.783240 6.971785 9.664344 8.044709 9.337183 40 H 11.151322 10.207997 12.382148 11.535894 12.559319 41 H 11.193956 9.449619 12.122893 10.524913 11.819772 42 H 9.272517 8.450173 10.385359 9.655754 10.560100 43 H 2.929264 4.299316 4.257655 5.299978 5.282681 44 H 9.813521 8.163141 10.525540 8.999591 10.154510 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282003 3.310859 0.000000 34 H 9.883791 2.593221 1.778188 0.000000 35 H 8.298862 3.058447 4.284844 4.731612 0.000000 36 H 10.024782 2.492395 4.744207 4.530223 1.775857 37 H 9.105299 2.474203 4.898336 4.856635 1.774408 38 H 8.657892 4.034870 2.573319 3.479222 3.482199 39 H 10.487603 4.308066 4.508502 4.616918 3.521156 40 H 13.918788 4.511527 6.141416 4.677857 6.460474 41 H 12.965131 5.798268 6.571219 6.156891 5.546323 42 H 11.840442 4.756655 3.631756 2.540476 6.742614 43 H 6.622555 5.156266 4.672217 5.294774 5.939017 44 H 11.140120 6.907516 4.774927 5.187968 7.120484 45 H 4.583585 6.827918 6.013232 7.077891 6.644955 46 H 4.597192 5.590517 4.285540 5.829642 3.961871 47 H 2.675919 8.947389 7.748294 9.090559 8.164293 48 H 2.675822 8.060450 6.520004 8.177836 6.189144 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154540 4.692998 2.392696 0.000000 40 H 4.968654 6.177933 6.022876 4.948371 0.000000 41 H 4.521335 6.287868 4.732914 2.493789 4.298143 42 H 6.245757 7.042999 4.521809 5.253141 4.320212 43 H 6.830250 5.623396 6.644927 8.319748 9.356406 44 H 7.183600 8.308033 3.707796 4.555691 6.826785 45 H 7.949614 6.654749 7.500736 9.294888 11.201956 46 H 5.632655 5.100905 4.220585 5.945018 9.441345 47 H 9.706925 8.492571 8.837159 10.725141 13.291803 48 H 7.933124 7.349428 6.311154 8.010015 11.864739 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464142 7.607849 0.000000 44 H 5.538077 4.166698 9.360900 0.000000 45 H 11.637426 9.366151 2.295044 10.335540 0.000000 46 H 8.426570 7.829593 4.766103 7.323971 4.295010 47 H 13.175870 11.238863 4.714309 11.498371 2.454712 48 H 10.460506 10.016717 6.315907 8.905920 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833827 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559898929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138754065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2461 2077. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 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 0.000000562 -0.000003594 -0.000002344 2 9 0.000000399 -0.000002269 -0.000000410 3 9 -0.000000315 0.000002100 0.000000540 4 8 -0.000000259 0.000001642 0.000000609 5 7 0.000000375 -0.000000932 0.000003295 6 7 0.000000150 -0.000000329 -0.000001642 7 7 -0.000000094 0.000000537 0.000004276 8 7 0.000000211 -0.000000662 0.000005803 9 7 -0.000000363 0.000002111 -0.000000580 10 6 -0.000000034 0.000000227 0.000000162 11 6 0.000000007 -0.000000401 -0.000001772 12 6 0.000000243 -0.000001307 0.000001590 13 6 -0.000000085 0.000000652 0.000000200 14 6 -0.000000277 0.000001170 -0.000003139 15 6 0.000000093 -0.000001301 -0.000001871 16 6 -0.000000006 -0.000000613 0.000000006 17 6 -0.000000382 0.000002380 0.000000640 18 6 0.000000250 -0.000001579 -0.000001898 19 6 0.000000121 -0.000000093 0.000000129 20 6 -0.000000559 0.000002907 0.000000710 21 6 0.000000416 -0.000001661 0.000004284 22 6 0.000000571 -0.000003305 -0.000002259 23 6 -0.000000333 0.000001629 0.000000338 24 6 0.000000088 -0.000000831 -0.000001592 25 6 0.000000031 0.000000565 0.000005652 26 6 0.000000237 -0.000001888 -0.000002105 27 6 -0.000000195 0.000000890 -0.000000810 28 6 0.000000196 -0.000001146 -0.000001722 29 6 -0.000000407 0.000001686 -0.000000628 30 6 -0.000000162 0.000000637 -0.000001081 31 6 -0.000000190 0.000001277 -0.000000851 32 1 0.000000212 -0.000001393 -0.000002221 33 1 0.000000300 -0.000001538 0.000001646 34 1 0.000000502 -0.000002599 0.000001118 35 1 -0.000000441 0.000002211 -0.000002785 36 1 -0.000000375 0.000001791 -0.000003090 37 1 -0.000000237 0.000000713 -0.000004507 38 1 -0.000000296 0.000001801 0.000001957 39 1 -0.000000578 0.000003433 0.000000805 40 1 0.000000185 -0.000001158 -0.000000181 41 1 -0.000000746 0.000004302 0.000000975 42 1 0.000000609 -0.000002893 0.000003857 43 1 0.000000731 -0.000004460 -0.000002379 44 1 -0.000000151 0.000001653 0.000006705 45 1 0.000000505 -0.000003152 -0.000002716 46 1 -0.000000285 0.000001671 -0.000000468 47 1 0.000000294 -0.000001872 -0.000002222 48 1 -0.000000520 0.000002992 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001850 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 0.000000093 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= 1.68D-11 DEPred=-7.11D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 6.88D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.22166386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74007 0.25993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.350021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700351 2.596318 2 9 0 -3.549650 -1.001930 1.765943 3 9 0 -6.991711 -0.957325 -1.399669 4 8 0 -0.814814 0.237125 -1.265073 5 7 0 -2.120059 2.019274 0.700873 6 7 0 1.556010 -1.052338 0.249756 7 7 0 -1.849479 2.725910 -0.421344 8 7 0 -3.659642 3.572228 0.623139 9 7 0 8.633943 0.988908 -1.670905 10 6 0 -1.514319 -0.222104 -0.134179 11 6 0 -0.878591 -1.580417 0.289268 12 6 0 -1.368024 0.817724 1.004578 13 6 0 -2.998793 -0.433065 -0.467712 14 6 0 -0.819081 -2.561719 -0.885877 15 6 0 0.489741 -1.407780 0.898002 16 6 0 -3.943011 -0.807235 0.486982 17 6 0 -3.470929 -0.246572 -1.766910 18 6 0 2.659361 -0.983890 1.074636 19 6 0 -5.286041 -0.989731 0.207564 20 6 0 -4.810028 -0.418994 -2.100398 21 6 0 -3.204790 2.529850 1.300406 22 6 0 2.418025 -1.299721 2.383127 23 6 0 -5.695247 -0.787677 -1.101101 24 6 0 3.954479 -0.573918 0.498169 25 6 0 -2.799844 3.644688 -0.422115 26 6 0 5.152630 -0.726791 1.207130 27 6 0 3.991114 -0.017000 -0.786099 28 6 0 6.358181 -0.324463 0.655371 29 6 0 5.191241 0.386831 -1.349481 30 6 0 6.380383 0.235437 -0.627522 31 6 0 7.626665 0.651844 -1.204634 32 1 0 -1.529859 -1.997163 1.062303 33 1 0 -0.313995 1.082014 1.108735 34 1 0 -1.736492 0.429531 1.952963 35 1 0 -0.160784 -2.178987 -1.666556 36 1 0 -1.815359 -2.714775 -1.307415 37 1 0 -0.436334 -3.526794 -0.545836 38 1 0 -1.013342 1.183792 -1.365640 39 1 0 -2.758279 0.035131 -2.532159 40 1 0 -5.982871 -1.277085 0.984440 41 1 0 -5.163877 -0.271785 -3.113444 42 1 0 -3.614308 2.120808 2.212589 43 1 0 3.102979 -1.306501 3.217963 44 1 0 -2.867266 4.390589 -1.200824 45 1 0 5.153032 -1.174296 2.194720 46 1 0 3.064925 0.097487 -1.336497 47 1 0 7.281093 -0.447633 1.210375 48 1 0 5.210976 0.819682 -2.343185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755882 4.676630 0.000000 4 O 4.599530 4.266339 6.292763 0.000000 5 N 5.073860 3.507960 6.083207 2.957138 0.000000 6 N 2.560103 5.326268 8.705926 3.094871 4.811631 7 N 5.960409 4.644524 6.400459 2.824263 1.353484 8 N 7.159536 4.716039 5.975892 4.772977 2.188155 9 N 9.347886 12.814652 15.748728 9.487301 11.060539 10 C 3.850965 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106409 6.372675 2.392383 3.829940 12 C 3.663104 2.941141 6.368442 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855124 14 C 3.920796 4.113527 6.398392 2.824418 5.019544 15 C 1.744963 4.151472 7.839281 3.014377 4.312148 16 C 5.234456 1.352176 3.588391 3.734435 3.370172 17 C 6.251625 3.613560 3.610532 2.746042 3.612321 18 C 2.534283 6.247404 9.963236 4.362913 5.656991 19 C 6.542917 2.333184 2.343834 4.864740 4.395555 20 C 7.400459 4.108158 2.353839 4.134005 4.585652 21 C 5.943268 3.578983 5.813051 4.189303 1.340436 22 C 1.715501 6.006891 10.147408 5.111018 5.868553 23 C 7.498074 3.587400 1.341171 4.989562 4.889586 24 C 3.981523 7.622493 11.116108 5.149075 6.608006 25 C 7.097803 5.190459 6.301260 4.032668 2.089301 26 C 4.705411 8.724543 12.423106 6.530797 7.790326 27 C 4.969005 8.021604 11.040069 4.836419 6.610895 28 C 6.079410 9.992870 13.521957 7.446835 8.796347 29 C 6.287234 9.382841 12.256980 6.008513 7.766847 30 C 6.759306 10.289087 13.447371 7.223388 8.786593 31 C 8.190310 11.682009 14.707970 8.451877 10.024942 32 H 2.775147 2.359058 6.080657 3.304544 4.075628 33 H 3.334030 3.904384 7.419089 2.568973 2.075253 34 H 3.346784 2.317671 6.385987 3.352949 2.059645 35 H 4.388138 4.965071 6.944440 2.535062 5.202776 36 H 4.787423 3.922644 5.467336 3.117145 5.151435 37 H 3.827396 4.627310 7.092543 3.850666 5.928582 38 H 5.212779 4.584436 6.350309 0.972474 2.488640 39 H 6.458877 4.491709 4.493266 2.328812 3.846641 40 H 6.949297 2.570413 2.608444 5.836262 5.086031 41 H 8.353301 5.191075 2.597684 4.752874 5.390992 42 H 5.823654 3.155181 5.824960 4.845572 2.127998 43 H 2.452360 6.816055 11.106179 6.150569 6.684060 44 H 8.043714 6.192465 6.756535 4.633353 3.130160 45 H 4.439006 8.714943 12.667339 7.041126 8.082594 46 H 4.898486 7.388265 10.111999 3.882908 5.893063 47 H 6.779921 10.859139 14.518438 8.493553 9.732773 48 H 7.108309 9.846409 12.367438 6.149134 8.028037 6 7 8 9 10 6 N 0.000000 7 N 5.130584 0.000000 8 N 6.980620 2.254748 0.000000 9 N 7.612671 10.699566 12.769824 0.000000 10 C 3.203688 2.980869 4.424127 10.335148 0.000000 11 C 2.491527 4.471246 5.864765 10.046492 1.558355 12 C 3.552022 2.430273 3.603374 10.355040 1.549003 13 C 4.652364 3.361874 4.203457 11.780926 1.536038 14 C 3.034625 5.407082 6.926126 10.128321 2.553861 15 C 1.297494 4.929505 6.487944 8.869690 2.547054 16 C 5.509591 4.206073 4.390733 12.886519 2.574251 17 C 5.475976 3.643528 4.509011 12.168136 2.548476 18 C 1.379310 6.027455 7.803324 6.864805 4.411480 19 C 6.842467 5.100144 4.861003 14.184837 3.864185 20 C 6.815482 4.634058 4.966981 13.524312 3.842718 21 C 6.049889 2.199939 1.323682 12.302796 3.533975 22 C 2.314204 6.502488 7.985704 7.765992 4.791807 23 C 7.380758 5.253313 5.111307 14.450142 4.328392 24 C 2.458302 6.739458 8.670696 5.389313 5.516465 25 C 6.441035 1.321873 1.355381 11.804412 4.085042 26 C 3.736070 7.975124 9.822360 4.831795 6.819239 27 C 2.841594 6.462904 8.567531 4.832245 5.547690 28 C 4.873928 8.822118 10.749047 3.509358 7.912656 29 C 4.224177 7.476929 9.611249 3.509702 6.841950 30 C 5.069769 8.600907 10.653658 2.595168 7.923323 31 C 6.470884 9.732040 11.800429 1.160012 9.244850 32 H 3.327990 4.960926 5.978876 10.940289 2.140712 33 H 2.964831 2.720524 4.198848 9.370200 2.164795 34 H 3.992170 3.305066 3.917076 10.999602 2.197761 35 H 2.808731 5.334816 7.110639 9.347876 2.830129 36 H 4.068735 5.512471 6.830434 11.092218 2.771375 37 H 3.274955 6.411613 7.883675 10.194472 3.500355 38 H 3.769795 1.992222 4.082006 9.654080 1.934946 39 H 5.247355 3.538609 4.824875 11.464474 2.713654 40 H 7.577928 5.923270 5.389227 15.027868 4.725701 41 H 7.554949 5.217165 5.567873 13.930186 4.711450 42 H 6.376030 3.227751 2.152911 12.898929 3.925113 43 H 3.356780 7.350629 8.733164 7.730556 5.807944 44 H 7.162054 2.101104 2.150446 12.002926 4.923935 45 H 4.091005 8.431522 10.132254 5.633759 7.126290 46 H 2.472877 5.647785 7.818810 5.649816 4.745227 47 H 5.836526 9.803123 11.670639 3.492224 8.900447 48 H 4.856601 7.561561 9.750049 3.492463 7.155041 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910983 3.075253 0.000000 15 C 1.507546 2.900951 3.871062 2.495359 0.000000 16 C 3.166635 3.088520 1.393913 3.836913 4.492092 17 C 3.567524 3.638142 1.394850 3.628832 4.912949 18 C 3.672839 4.412544 5.890412 4.293334 2.217686 19 C 4.447606 4.387822 2.448954 4.860091 5.831906 20 C 4.745061 4.797681 2.438531 4.689775 6.168927 21 C 4.829896 2.528359 3.456521 6.032870 5.414464 22 C 3.915445 4.551718 6.182256 4.770522 2.436298 23 C 5.075603 5.073072 2.792453 5.193318 6.529550 24 C 4.941178 5.524685 7.021450 5.352925 3.586028 25 C 5.612397 3.475239 4.082858 6.531309 6.171833 26 C 6.160095 6.704139 8.326889 6.588548 4.722482 27 C 5.226348 5.711711 7.009514 5.442750 4.126752 28 C 7.354068 7.817978 9.424759 7.674233 5.972523 29 C 6.587747 6.982207 8.278068 6.710652 5.511434 30 C 7.538602 7.939812 9.404328 7.728073 6.302939 31 C 8.919311 9.263507 10.706094 9.042081 7.720027 32 H 1.093349 2.820127 2.635360 2.149264 2.110250 33 H 2.842328 1.091639 3.462484 4.184540 2.624780 34 H 2.746592 1.088989 2.863066 4.224717 3.073234 35 H 2.167667 4.191976 3.541154 1.090550 2.755885 36 H 2.171105 4.245464 2.704038 1.092561 3.447548 37 H 2.163648 4.706024 4.017893 1.092471 2.726262 38 H 3.224550 2.424404 2.713396 3.781106 3.754941 39 H 3.755486 3.879919 2.130492 3.635157 4.939396 40 H 5.160325 5.068081 3.424301 5.640310 6.474509 41 H 5.626245 5.705579 3.422498 5.392875 7.024641 42 H 4.988224 2.864108 3.753017 6.272149 5.569766 43 H 4.950272 5.422294 7.181833 5.813745 3.495925 44 H 6.467466 4.458351 4.880819 7.254574 7.021087 45 H 6.338466 6.921615 8.607568 6.861571 4.845851 46 H 4.583643 5.064623 6.148573 4.728630 3.726980 47 H 8.289274 8.743609 10.415961 8.629974 6.865997 48 H 7.055005 7.381785 8.513935 7.065353 6.144667 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630827 6.796946 0.000000 19 C 1.383874 2.783068 7.992575 0.000000 20 C 2.756263 1.390730 8.135829 2.424668 0.000000 21 C 3.513227 4.145815 6.840000 4.232417 4.778906 22 C 6.655876 7.280914 1.367531 8.011354 8.551165 23 C 2.364894 2.384049 8.635497 1.385959 1.384967 24 C 7.900944 7.770098 1.475710 9.254434 9.142928 25 C 4.685393 4.171419 7.312108 5.296745 4.834355 26 C 9.124460 9.134620 2.509989 10.489714 10.501859 27 C 8.074377 7.529726 2.484105 9.380787 8.907811 28 C 10.313874 10.123483 3.780463 11.671804 11.503569 29 C 9.393240 8.695322 3.763726 10.681420 10.061740 30 C 10.435600 9.928690 4.269672 11.760265 11.305881 31 C 11.783374 11.148089 5.704806 13.093015 12.514809 32 H 2.751405 3.851853 4.310039 3.981758 4.822116 33 H 4.138309 4.472215 3.620768 5.461270 5.724148 34 H 2.923597 4.159669 4.700291 4.202382 5.157166 35 H 4.563407 3.834235 4.110427 5.585241 4.990117 36 H 3.374237 3.007337 5.356608 4.161318 3.855837 37 H 4.556259 4.632455 4.321529 5.524848 5.586079 38 H 3.997420 2.871705 4.913505 5.045307 4.186122 39 H 3.350879 1.082974 6.587731 3.866006 2.145302 40 H 2.151569 3.865455 8.647674 1.082442 3.410001 41 H 3.839308 2.163299 8.902255 3.399921 1.083116 42 H 3.414557 4.632652 7.091757 4.060821 5.146086 43 H 7.573210 8.317973 2.212404 8.918436 9.575402 44 H 5.569856 4.710428 8.037808 6.064806 5.264566 45 H 9.262241 9.535611 2.740299 10.628127 10.875711 46 H 7.297586 6.559041 2.673465 8.561822 7.928757 47 H 11.253138 11.158433 4.654718 12.618730 12.536237 48 H 9.718652 8.766097 4.630886 10.952974 10.100188 21 22 23 24 25 21 C 0.000000 22 C 6.888682 0.000000 23 C 4.793287 8.844615 0.000000 24 C 7.844239 2.537823 9.783689 0.000000 25 C 2.091393 7.716393 5.337625 8.016511 0.000000 26 C 8.969999 3.031383 11.090901 1.400558 9.219876 27 C 7.913342 3.763506 9.722076 1.400302 7.723831 28 C 10.000679 4.411474 12.189540 2.421719 10.039152 29 C 9.061333 4.946468 10.952478 2.422072 8.679348 30 C 10.042747 5.207782 12.128144 2.794145 9.794987 31 C 11.274864 6.618956 13.399862 4.229301 10.875733 32 H 4.832798 4.220994 4.847023 5.694018 5.970498 33 H 3.238775 3.841961 6.110401 4.618957 3.884617 34 H 2.644441 4.520549 5.145935 5.959067 4.136297 35 H 6.343657 4.880911 5.734612 4.919113 6.513714 36 H 6.019746 5.791719 4.337028 6.413613 6.495825 37 H 6.910564 4.656827 5.955439 5.393391 7.551930 38 H 3.704338 5.656444 5.086935 5.589505 3.183998 39 H 4.594731 7.261955 3.369083 7.390193 4.181258 40 H 4.723380 8.516565 2.161419 9.974058 6.027761 41 H 5.582943 9.420943 2.144300 9.812209 5.307604 42 H 1.080323 6.936724 4.875462 8.215066 3.150750 43 H 7.627750 1.079889 9.814901 2.942619 8.521019 44 H 3.135670 8.553282 5.901005 8.606342 1.080418 45 H 9.185515 2.744357 11.344473 2.162236 9.660159 46 H 7.223501 4.025701 8.807925 2.146646 6.914785 47 H 10.900791 5.074527 13.184990 3.404342 11.001701 48 H 9.328748 5.884766 11.093786 3.405026 8.708870 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149698 8.073704 7.528168 8.391182 33 H 5.758944 4.830341 6.833860 6.069079 6.967494 34 H 7.025194 6.364536 8.232617 7.674727 8.519403 35 H 6.212834 4.763155 7.164322 5.943747 7.049532 36 H 7.669934 6.423775 8.739158 7.662517 8.737058 37 H 6.492259 5.654969 7.606790 6.901587 7.786442 38 H 6.949006 5.179030 7.790935 6.255577 7.490752 39 H 8.783239 6.971783 9.664342 8.044705 9.337179 40 H 11.151314 10.207987 12.382138 11.535882 12.559307 41 H 11.193958 9.449619 12.122894 10.524913 11.819772 42 H 9.272485 8.450136 10.385317 9.655708 10.560052 43 H 2.929263 4.299316 4.257654 5.299977 5.282679 44 H 9.813489 8.163101 10.525495 8.999539 10.154456 45 H 1.084248 3.402157 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393220 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281956 3.310863 0.000000 34 H 9.883752 2.593225 1.778188 0.000000 35 H 8.298876 3.058448 4.284838 4.731611 0.000000 36 H 10.024794 2.492397 4.744205 4.530226 1.775857 37 H 9.105327 2.474202 4.898334 4.856636 1.774408 38 H 8.657864 4.034870 2.573320 3.479222 3.482196 39 H 10.487599 4.308062 4.508503 4.616917 3.521160 40 H 13.918775 4.511529 6.141413 4.677853 6.460488 41 H 12.965131 5.798265 6.571219 6.156890 5.546336 42 H 11.840387 4.756656 3.631757 2.540476 6.742614 43 H 6.622554 5.156266 4.672211 5.294763 5.939016 44 H 11.140055 6.907517 4.774927 5.187968 7.120484 45 H 4.583586 6.827921 6.013208 7.077870 6.644960 46 H 4.597192 5.590513 4.285504 5.829614 3.961877 47 H 2.675919 8.947393 7.748258 9.090527 8.164303 48 H 2.675822 8.060448 6.519959 8.177800 6.189155 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816081 0.000000 39 H 3.154533 4.692997 2.392696 0.000000 40 H 4.968673 6.177945 6.022874 4.948371 0.000000 41 H 4.521340 6.287873 4.732913 2.493790 4.298143 42 H 6.245760 7.042999 4.521808 5.253139 4.320199 43 H 6.830252 5.623400 6.644929 8.319750 9.356397 44 H 7.183598 8.308032 3.707796 4.555694 6.826779 45 H 7.949622 6.654766 7.500727 9.294888 11.201950 46 H 5.632658 5.100919 4.220565 5.945015 9.441335 47 H 9.706937 8.492596 8.837140 10.725139 13.291793 48 H 7.933132 7.349451 6.311125 8.010010 11.864726 41 42 43 44 45 41 H 0.000000 42 H 6.040885 0.000000 43 H 10.464142 7.607837 0.000000 44 H 5.538075 4.166698 9.360895 0.000000 45 H 11.637428 9.366124 2.295043 10.335514 0.000000 46 H 8.426570 7.829559 4.766103 7.323935 4.295010 47 H 13.175872 11.238820 4.714307 11.498325 2.454713 48 H 10.460505 10.016668 6.315906 8.905861 4.957004 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478008 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833826 0.0627091 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8571842011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8150696888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2801 2550. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000640 -0.000003587 -0.000002398 2 9 0.000000435 -0.000002335 -0.000000410 3 9 -0.000000323 0.000002048 0.000000502 4 8 -0.000000307 0.000001791 0.000000623 5 7 0.000000386 -0.000000774 0.000003385 6 7 0.000000157 -0.000000381 -0.000001749 7 7 0.000000070 0.000000578 0.000004236 8 7 0.000000195 -0.000000715 0.000005827 9 7 -0.000000147 0.000001944 -0.000000695 10 6 0.000000044 0.000000178 0.000000077 11 6 0.000000088 -0.000000462 -0.000001820 12 6 0.000000172 -0.000001317 0.000001609 13 6 -0.000000041 0.000000679 0.000000308 14 6 -0.000000285 0.000001189 -0.000003094 15 6 -0.000000110 -0.000001258 -0.000001727 16 6 -0.000000103 -0.000000657 -0.000000028 17 6 -0.000000402 0.000002467 0.000000627 18 6 0.000000457 -0.000001512 -0.000001746 19 6 0.000000125 -0.000000166 0.000000064 20 6 -0.000000638 0.000002929 0.000000733 21 6 0.000000305 -0.000001679 0.000004190 22 6 0.000000503 -0.000003246 -0.000002330 23 6 -0.000000244 0.000001627 0.000000362 24 6 0.000000028 -0.000000845 -0.000001580 25 6 -0.000000043 0.000000527 0.000005719 26 6 0.000000129 -0.000001742 -0.000002084 27 6 -0.000000164 0.000000787 -0.000000739 28 6 0.000000243 -0.000001062 -0.000001904 29 6 -0.000000206 0.000001678 -0.000000622 30 6 0.000000029 0.000000643 -0.000001132 31 6 -0.000000715 0.000001297 -0.000000634 32 1 0.000000207 -0.000001420 -0.000002211 33 1 0.000000276 -0.000001518 0.000001610 34 1 0.000000518 -0.000002597 0.000001130 35 1 -0.000000458 0.000002210 -0.000002771 36 1 -0.000000399 0.000001780 -0.000003111 37 1 -0.000000236 0.000000707 -0.000004503 38 1 -0.000000264 0.000001778 0.000001937 39 1 -0.000000576 0.000003470 0.000000798 40 1 0.000000206 -0.000001191 -0.000000200 41 1 -0.000000717 0.000004314 0.000000984 42 1 0.000000634 -0.000002916 0.000003863 43 1 0.000000710 -0.000004498 -0.000002362 44 1 -0.000000137 0.000001649 0.000006694 45 1 0.000000518 -0.000003122 -0.000002707 46 1 -0.000000297 0.000001692 -0.000000490 47 1 0.000000261 -0.000001896 -0.000002228 48 1 -0.000000525 0.000002933 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006694 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000056 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= -1.31D-10 DEPred=-2.35D-11 R= 5.59D+00 Trust test= 5.59D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.70681593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 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0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00001 -0.00001 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 0.00000 0.00000 -0.00001 -0.00001 1.35526 D8 3.03750 -0.00000 0.00000 -0.00002 -0.00002 3.03748 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00001 0.00001 -1.02779 D11 1.05868 0.00000 0.00000 0.00000 0.00000 1.05868 D12 3.12169 0.00000 0.00000 0.00000 0.00000 3.12169 D13 1.97369 -0.00000 0.00000 -0.00001 -0.00001 1.97367 D14 -2.22303 -0.00000 0.00000 -0.00002 -0.00002 -2.22304 D15 -0.16002 -0.00000 0.00000 -0.00002 -0.00002 -0.16003 D16 -0.01592 0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00002 0.00002 -3.02908 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D21 -3.13782 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12640 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01433 D27 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92185 -0.00000 0.00000 -0.00000 -0.00000 -0.92186 D31 1.25001 -0.00000 0.00000 -0.00000 -0.00000 1.25000 D32 -2.98755 -0.00000 0.00000 -0.00000 -0.00000 -2.98755 D33 -2.99269 -0.00000 0.00000 -0.00000 -0.00000 -2.99269 D34 -0.82083 -0.00000 0.00000 -0.00000 -0.00000 -0.82083 D35 1.22480 -0.00000 0.00000 -0.00000 -0.00000 1.22480 D36 1.17419 -0.00000 0.00000 -0.00000 -0.00000 1.17419 D37 -2.93714 -0.00000 0.00000 -0.00000 -0.00000 -2.93714 D38 -0.89151 -0.00000 0.00000 -0.00000 -0.00000 -0.89151 D39 1.22985 -0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96154 -0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99850 0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 -0.00000 0.00000 0.00000 0.00000 -2.97240 D47 1.20355 -0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07215 -0.00000 0.00000 -0.00001 -0.00001 -3.07216 D49 0.06286 -0.00000 0.00000 -0.00002 -0.00002 0.06285 D50 1.14812 -0.00000 0.00000 -0.00001 -0.00001 1.14811 D51 -2.00006 -0.00000 0.00000 -0.00002 -0.00002 -2.00008 D52 -0.97059 -0.00000 0.00000 -0.00001 -0.00001 -0.97060 D53 2.16442 -0.00000 0.00000 -0.00002 -0.00002 2.16440 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98386 0.00000 0.00000 0.00001 0.00001 -0.98385 D56 -3.07146 0.00000 0.00000 0.00001 0.00001 -3.07145 D57 -1.07271 -0.00000 0.00000 0.00001 0.00001 -1.07271 D58 3.10805 -0.00000 0.00000 0.00001 0.00001 3.10806 D59 1.02045 -0.00000 0.00000 0.00001 0.00001 1.02046 D60 -3.12423 -0.00000 0.00000 0.00001 0.00001 -3.12422 D61 1.05654 -0.00000 0.00000 0.00001 0.00001 1.05654 D62 -1.03106 -0.00000 0.00000 0.00001 0.00001 -1.03105 D63 1.92988 -0.00000 0.00000 -0.00001 -0.00001 1.92987 D64 -1.22257 -0.00000 0.00000 -0.00001 -0.00001 -1.22258 D65 -2.17090 0.00000 0.00000 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-0.00000 3.13450 D84 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12336 -0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92614 0.00000 0.00000 -0.00004 -0.00004 -2.92618 D90 0.21707 -0.00000 0.00000 -0.00004 -0.00004 0.21703 D91 0.23009 -0.00000 0.00000 -0.00004 -0.00004 0.23004 D92 -2.90989 -0.00000 0.00000 -0.00004 -0.00004 -2.90993 D93 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13069 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02393 D103 0.00929 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11927 0.00000 0.00000 -0.00000 -0.00000 -3.11927 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000034 0.000004 NO Predicted change in Energy=-1.749864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700337 2.596318 2 9 0 -3.549645 -1.001968 1.765932 3 9 0 -6.991706 -0.957317 -1.399679 4 8 0 -0.814811 0.237147 -1.265061 5 7 0 -2.120075 2.019276 0.700890 6 7 0 1.556016 -1.052327 0.249756 7 7 0 -1.849503 2.725915 -0.421325 8 7 0 -3.659687 3.572202 0.623148 9 7 0 8.633961 0.988854 -1.670922 10 6 0 -1.514318 -0.222093 -0.134174 11 6 0 -0.878585 -1.580405 0.289266 12 6 0 -1.368033 0.817729 1.004591 13 6 0 -2.998791 -0.433059 -0.467713 14 6 0 -0.819070 -2.561701 -0.885884 15 6 0 0.489746 -1.407767 0.898003 16 6 0 -3.943008 -0.807253 0.486975 17 6 0 -3.470927 -0.246542 -1.766907 18 6 0 2.659367 -0.983879 1.074636 19 6 0 -5.286035 -0.989750 0.207552 20 6 0 -4.810027 -0.418963 -2.100398 21 6 0 -3.204820 2.529831 1.300417 22 6 0 2.418028 -1.299706 2.383128 23 6 0 -5.695244 -0.787670 -1.101109 24 6 0 3.954487 -0.573916 0.498169 25 6 0 -2.799886 3.644676 -0.422102 26 6 0 5.152632 -0.726750 1.207148 27 6 0 3.991131 -0.017050 -0.786122 28 6 0 6.358186 -0.324435 0.655384 29 6 0 5.191260 0.386768 -1.349508 30 6 0 6.380396 0.235412 -0.627531 31 6 0 7.626681 0.651803 -1.204648 32 1 0 -1.529852 -1.997159 1.062298 33 1 0 -0.314006 1.082024 1.108750 34 1 0 -1.736499 0.429528 1.952974 35 1 0 -0.160768 -2.178966 -1.666558 36 1 0 -1.815346 -2.714754 -1.307427 37 1 0 -0.436326 -3.526778 -0.545846 38 1 0 -1.013347 1.183813 -1.365625 39 1 0 -2.758280 0.035180 -2.532151 40 1 0 -5.982866 -1.277123 0.984421 41 1 0 -5.163876 -0.271734 -3.113441 42 1 0 -3.614334 2.120784 2.212599 43 1 0 3.102982 -1.306490 3.217966 44 1 0 -2.867317 4.390575 -1.200813 45 1 0 5.153028 -1.174214 2.194756 46 1 0 3.064947 0.097407 -1.336534 47 1 0 7.281093 -0.447577 1.210403 48 1 0 5.211002 0.819578 -2.343230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599523 4.266338 6.292766 0.000000 5 N 5.073855 3.507976 6.083197 2.957138 0.000000 6 N 2.560102 5.326265 8.705930 3.094872 4.811644 7 N 5.960404 4.644534 6.400440 2.824260 1.353484 8 N 7.159534 4.716047 5.975845 4.772970 2.188156 9 N 9.347887 12.814664 15.748735 9.487311 11.060586 10 C 3.850961 2.891567 5.669553 1.406812 2.467389 11 C 2.834394 3.106396 6.372678 2.392383 3.829940 12 C 3.663100 2.941151 6.368438 2.407166 1.449661 13 C 5.014998 2.369866 4.133616 2.419651 2.855122 14 C 3.920799 4.113506 6.398396 2.824419 5.019544 15 C 1.744963 4.151464 7.839284 3.014374 4.312150 16 C 5.234453 1.352176 3.588390 3.734437 3.370179 17 C 6.251628 3.613560 3.610532 2.746045 3.612306 18 C 2.534283 6.247403 9.963240 4.362911 5.657004 19 C 6.542917 2.333184 2.343834 4.864742 4.395557 20 C 7.400464 4.108158 2.353839 4.134008 4.585636 21 C 5.943264 3.578997 5.813023 4.189299 1.340437 22 C 1.715500 6.006888 10.147412 5.111012 5.868556 23 C 7.498077 3.587400 1.341171 4.989565 4.889578 24 C 3.981524 7.622496 11.116113 5.149077 6.608029 25 C 7.097800 5.190465 6.301219 4.032661 2.089301 26 C 4.705410 8.724541 12.423110 6.530795 7.790329 27 C 4.969007 8.021618 11.040076 4.836432 6.610951 28 C 6.079410 9.992871 13.521961 7.446836 8.796361 29 C 6.287236 9.382855 12.256988 6.008527 7.766907 30 C 6.759307 10.289096 13.447377 7.223396 8.786631 31 C 8.190310 11.682019 14.707975 8.451885 10.024984 32 H 2.775148 2.359040 6.080662 3.304544 4.075626 33 H 3.334025 3.904392 7.419085 2.568969 2.075254 34 H 3.346779 2.317685 6.385987 3.352949 2.059646 35 H 4.388137 4.965057 6.944448 2.535068 5.202781 36 H 4.787427 3.922622 5.467340 3.117144 5.151431 37 H 3.827403 4.627282 7.092543 3.850669 5.928581 38 H 5.212774 4.584441 6.350306 0.972474 2.488641 39 H 6.458883 4.491709 4.493266 2.328816 3.846622 40 H 6.949296 2.570414 2.608442 5.836264 5.086038 41 H 8.353308 5.191075 2.597685 4.752877 5.390971 42 H 5.823650 3.155198 5.824938 4.845569 2.127998 43 H 2.452358 6.816053 11.106182 6.150564 6.684064 44 H 8.043711 6.192468 6.756485 4.633343 3.130160 45 H 4.439004 8.714935 12.667343 7.041120 8.082577 46 H 4.898490 7.388284 10.112008 3.882931 5.893143 47 H 6.779919 10.859136 14.518442 8.493552 9.732776 48 H 7.108312 9.846429 12.367446 6.149153 8.028115 6 7 8 9 10 6 N 0.000000 7 N 5.130597 0.000000 8 N 6.980634 2.254749 0.000000 9 N 7.612669 10.699621 12.769896 0.000000 10 C 3.203692 2.980865 4.424118 10.335162 0.000000 11 C 2.491527 4.471244 5.864757 10.046490 1.558355 12 C 3.552034 2.430273 3.603373 10.355073 1.549004 13 C 4.652368 3.361864 4.203436 11.780937 1.536039 14 C 3.034620 5.407078 6.926114 10.128303 2.553861 15 C 1.297495 4.929507 6.487945 8.869690 2.547054 16 C 5.509591 4.206073 4.390722 12.886531 2.574251 17 C 5.475982 3.643502 4.508969 12.168145 2.548477 18 C 1.379310 6.027469 7.803343 6.864805 4.411483 19 C 6.842468 5.100138 4.860981 14.184846 3.864184 20 C 6.815488 4.634031 4.966928 13.524320 3.842719 21 C 6.049902 2.199939 1.323682 12.302854 3.533969 22 C 2.314204 6.502493 7.985715 7.765994 4.791806 23 C 7.380762 5.253295 5.111266 14.450150 4.328392 24 C 2.458302 6.739485 8.670730 5.389313 5.516472 25 C 6.441049 1.321873 1.355382 11.804482 4.085032 26 C 3.736074 7.975131 9.822373 4.831794 6.819241 27 C 2.841589 6.462967 8.567602 4.832244 5.547707 28 C 4.873930 8.822137 10.749074 3.509357 7.912661 29 C 4.224173 7.476996 9.611328 3.509702 6.841968 30 C 5.069768 8.600951 10.653715 2.595168 7.923335 31 C 6.470883 9.732091 11.800494 1.160012 9.244862 32 H 3.327989 4.960922 5.978866 10.940286 2.140711 33 H 2.964846 2.720526 4.198854 9.370239 2.164794 34 H 3.992180 3.305066 3.917077 10.999633 2.197762 35 H 2.808723 5.334818 7.110634 9.347854 2.830133 36 H 4.068730 5.512461 6.830412 11.092198 2.771371 37 H 3.274952 6.411610 7.883662 10.194451 3.500355 38 H 3.769801 1.992220 4.082002 9.654106 1.934946 39 H 5.247364 3.538575 4.824828 11.464483 2.713656 40 H 7.577929 5.923270 5.389214 15.027879 4.725702 41 H 7.554956 5.217131 5.567811 13.930192 4.711451 42 H 6.376042 3.227750 2.152911 12.898982 3.925109 43 H 3.356780 7.350635 8.733178 7.730561 5.807944 44 H 7.162067 2.101103 2.150446 12.003004 4.923924 45 H 4.091012 8.431508 10.132244 5.633757 7.126287 46 H 2.472868 5.647874 7.818904 5.649816 4.745252 47 H 5.836529 9.803131 11.670654 3.492223 8.900449 48 H 4.856596 7.561651 9.750152 3.492464 7.155064 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075251 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166629 3.088525 1.393914 3.836902 4.492089 17 C 3.567531 3.638136 1.394850 3.628845 4.912954 18 C 3.672839 4.412556 5.890415 4.293330 2.217686 19 C 4.447603 4.387823 2.448954 4.860084 5.831904 20 C 4.745069 4.797675 2.438531 4.689788 6.168933 21 C 4.829891 2.528358 3.456508 6.032862 5.414465 22 C 3.915445 4.551720 6.182257 4.770521 2.436298 23 C 5.075606 5.073069 2.792453 5.193321 6.529553 24 C 4.941178 5.524704 7.021456 5.352918 3.586028 25 C 5.612389 3.475239 4.082837 6.531297 6.171833 26 C 6.160098 6.704142 8.326891 6.588554 4.722484 27 C 5.226344 5.711756 7.009527 5.442723 4.126750 28 C 7.354070 7.817988 9.424763 7.674234 5.972525 29 C 6.587743 6.982251 8.278080 6.710625 5.511433 30 C 7.538601 7.939841 9.404337 7.728059 6.302939 31 C 8.919309 9.263539 10.706103 9.042064 7.720026 32 H 1.093349 2.820126 2.635361 2.149263 2.110249 33 H 2.842329 1.091639 3.462483 4.184542 2.624784 34 H 2.746593 1.088989 2.863069 4.224718 3.073237 35 H 2.167668 4.191981 3.541157 1.090550 2.755883 36 H 2.171105 4.245462 2.704033 1.092561 3.447548 37 H 2.163647 4.706025 4.017889 1.092470 2.726264 38 H 3.224550 2.424406 2.713394 3.781107 3.754941 39 H 3.755498 3.879911 2.130492 3.635179 4.939405 40 H 5.160320 5.068086 3.424301 5.640299 6.474507 41 H 5.626256 5.705570 3.422498 5.392893 7.024649 42 H 4.988220 2.864106 3.753009 6.272142 5.569767 43 H 4.950271 5.422297 7.181834 5.813745 3.495924 44 H 6.467456 4.458350 4.880795 7.254560 7.021087 45 H 6.338473 6.921602 8.607567 6.861590 4.845856 46 H 4.583636 5.064685 6.148590 4.728586 3.726977 47 H 8.289278 8.743611 10.415964 8.629981 6.865999 48 H 7.054999 7.381843 8.513951 7.065314 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630829 6.796951 0.000000 19 C 1.383873 2.783067 7.992576 0.000000 20 C 2.756263 1.390731 8.135835 2.424668 0.000000 21 C 3.513224 4.145786 6.840017 4.232407 4.778872 22 C 6.655876 7.280917 1.367531 8.011354 8.551169 23 C 2.364894 2.384049 8.635501 1.385959 1.384966 24 C 7.900949 7.770104 1.475710 9.254438 9.142935 25 C 4.685384 4.171375 7.312126 5.296726 4.834304 26 C 9.124461 9.134625 2.509989 10.489716 10.501865 27 C 8.074389 7.529736 2.484105 9.380797 8.907819 28 C 10.313877 10.123489 3.780463 11.671807 11.503575 29 C 9.393253 8.695332 3.763726 10.681430 10.061748 30 C 10.435609 9.928697 4.269673 11.760272 11.305888 31 C 11.783384 11.148097 5.704805 13.093023 12.514815 32 H 2.751399 3.851861 4.310039 3.981755 4.822126 33 H 4.138313 4.472208 3.620782 5.461271 5.724142 34 H 2.923605 4.159667 4.700301 4.202387 5.157163 35 H 4.563402 3.834251 4.110419 5.585238 4.990133 36 H 3.374223 3.007348 5.356604 4.161308 3.855850 37 H 4.556243 4.632467 4.321528 5.524835 5.586091 38 H 3.997422 2.871697 4.913510 5.045308 4.186115 39 H 3.350880 1.082974 6.587738 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410000 41 H 3.839309 2.163299 8.902262 3.399921 1.083116 42 H 3.414558 4.632630 7.091771 4.060815 5.146060 43 H 7.573210 8.317976 2.212405 8.918437 9.575406 44 H 5.569843 4.710378 8.037826 6.064783 5.264506 45 H 9.262238 9.535616 2.740300 10.628126 10.875717 46 H 7.297604 6.559053 2.673465 8.561835 7.928766 47 H 11.253139 11.158438 4.654719 12.618731 12.536243 48 H 9.718669 8.766108 4.630886 10.952988 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793261 8.844618 0.000000 24 C 7.844267 2.537823 9.783694 0.000000 25 C 2.091392 7.716401 5.337587 8.016543 0.000000 26 C 8.970007 3.031380 11.090905 1.400558 9.219889 27 C 7.913404 3.763510 9.722085 1.400302 7.723902 28 C 10.000699 4.411473 12.189545 2.421720 10.039178 29 C 9.061401 4.946472 10.952487 2.422072 8.679427 30 C 10.042794 5.207784 12.128151 2.794145 9.795042 31 C 11.274917 6.618957 13.399868 4.229301 10.875797 32 H 4.832791 4.220994 4.847028 5.694017 5.970488 33 H 3.238779 3.841964 6.110397 4.618980 3.884622 34 H 2.644442 4.520551 5.145936 5.959084 4.136297 35 H 6.343655 4.880907 5.734619 4.919101 6.513709 36 H 6.019732 5.791719 4.337030 6.413605 6.495804 37 H 6.910555 4.656831 5.955438 5.393384 7.551918 38 H 3.704336 5.656443 5.086932 5.589517 3.183992 39 H 4.594699 7.261960 3.369083 7.390201 4.181207 40 H 4.723378 8.516567 2.161418 9.974062 6.027750 41 H 5.582903 9.420948 2.144300 9.812215 5.307543 42 H 1.080323 6.936730 4.875443 8.215092 3.150749 43 H 7.627759 1.079889 9.814904 2.942622 8.521031 44 H 3.135670 8.553291 5.900960 8.606376 1.080418 45 H 9.185501 2.744350 11.344477 2.162237 9.660149 46 H 7.223585 4.025707 8.807935 2.146646 6.914880 47 H 10.900799 5.074525 13.184994 3.404342 11.001715 48 H 9.328836 5.884770 11.093795 3.405026 8.708974 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788890 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435156 32 H 6.803713 6.149695 8.073706 7.528165 8.391181 33 H 5.758947 4.830394 6.833872 6.069132 6.967528 34 H 7.025195 6.364576 8.232625 7.674768 8.519429 35 H 6.212837 4.763121 7.164319 5.943713 7.049513 36 H 7.669939 6.423748 8.739157 7.662489 8.737043 37 H 6.492272 5.654935 7.606795 6.901553 7.786427 38 H 6.949007 5.179063 7.790942 6.255612 7.490773 39 H 8.783247 6.971793 9.664350 8.044715 9.337188 40 H 11.151315 10.207998 12.382141 11.535894 12.559315 41 H 11.193965 9.449626 12.122901 10.524919 11.819778 42 H 9.272490 8.450193 10.385334 9.655771 10.560095 43 H 2.929258 4.299324 4.257653 5.299986 5.282684 44 H 9.813504 8.163175 10.525525 8.999624 10.154517 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.281993 3.310863 0.000000 34 H 9.883781 2.593225 1.778188 0.000000 35 H 8.298854 3.058447 4.284842 4.731615 0.000000 36 H 10.024776 2.492398 4.744203 4.530226 1.775858 37 H 9.105308 2.474199 4.898337 4.856635 1.774409 38 H 8.657888 4.034869 2.573319 3.479223 3.482202 39 H 10.487607 4.308074 4.508494 4.616914 3.521187 40 H 13.918784 4.511524 6.141417 4.677861 6.460482 41 H 12.965136 5.798277 6.571210 6.156886 5.546358 42 H 11.840435 4.756649 3.631759 2.540476 6.742612 43 H 6.622559 5.156265 4.672215 5.294765 5.939011 44 H 11.140126 6.907505 4.774933 5.187968 7.120476 45 H 4.583584 6.827927 6.013192 7.077855 6.644977 46 H 4.597191 5.590508 4.285581 5.829670 3.961821 47 H 2.675919 8.947395 7.748260 9.090527 8.164307 48 H 2.675821 8.060443 6.520027 8.177853 6.189108 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980630 4.816083 0.000000 39 H 3.154554 4.693019 2.392683 0.000000 40 H 4.968659 6.177926 6.022877 4.948371 0.000000 41 H 4.521359 6.287892 4.732903 2.493789 4.298142 42 H 6.245748 7.042990 4.521807 5.253116 4.320201 43 H 6.830251 5.623402 6.644928 8.319754 9.356399 44 H 7.183572 8.308018 3.707788 4.555635 6.826763 45 H 7.949641 6.654798 7.500719 9.294896 11.201948 46 H 5.632615 5.100864 4.220616 5.945027 9.441349 47 H 9.706944 8.492611 8.837142 10.725147 13.291795 48 H 7.933092 7.349401 6.311172 8.010020 11.864741 41 42 43 44 45 41 H 0.000000 42 H 6.040854 0.000000 43 H 10.464146 7.607845 0.000000 44 H 5.538000 4.166697 9.360908 0.000000 45 H 11.637437 9.366108 2.295027 10.335506 0.000000 46 H 8.426576 7.829635 4.766114 7.324033 4.295010 47 H 13.175879 11.238826 4.714303 11.498343 2.454712 48 H 10.460510 10.016749 6.315917 8.905973 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8571564980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8150419477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003393 -0.000002277 2 9 0.000000452 -0.000002409 -0.000000172 3 9 -0.000000446 0.000002014 0.000000406 4 8 -0.000000622 0.000001588 0.000000621 5 7 -0.000000305 -0.000000821 0.000003490 6 7 -0.000000374 -0.000000653 -0.000001474 7 7 -0.000000162 0.000000568 0.000004038 8 7 0.000000522 -0.000001147 0.000005633 9 7 -0.000000589 0.000001850 -0.000000547 10 6 0.000000164 0.000000036 0.000000133 11 6 0.000000041 -0.000000301 -0.000001731 12 6 0.000000472 -0.000001437 0.000001383 13 6 -0.000000145 0.000000680 0.000000464 14 6 -0.000000279 0.000001232 -0.000003097 15 6 0.000000469 -0.000001230 -0.000002313 16 6 0.000000495 -0.000000269 -0.000000307 17 6 -0.000000566 0.000002521 0.000000452 18 6 0.000000457 -0.000001290 -0.000001528 19 6 -0.000000434 -0.000000176 -0.000000292 20 6 -0.000000261 0.000002917 0.000000647 21 6 0.000000446 -0.000001606 0.000004507 22 6 0.000000532 -0.000003562 -0.000002282 23 6 -0.000000142 0.000001575 0.000000852 24 6 0.000000097 -0.000000893 -0.000001657 25 6 0.000000207 0.000000924 0.000005694 26 6 0.000000270 -0.000001798 -0.000002203 27 6 -0.000000164 0.000001001 -0.000000812 28 6 0.000000030 -0.000001055 -0.000002036 29 6 -0.000000223 0.000001520 -0.000000505 30 6 -0.000000159 0.000000575 -0.000001032 31 6 0.000000073 0.000001521 -0.000000898 32 1 0.000000135 -0.000001459 -0.000002106 33 1 0.000000363 -0.000001457 0.000001727 34 1 0.000000373 -0.000002613 0.000001078 35 1 -0.000000478 0.000002203 -0.000002756 36 1 -0.000000430 0.000001744 -0.000003139 37 1 -0.000000188 0.000000685 -0.000004573 38 1 -0.000000234 0.000001913 0.000001964 39 1 -0.000000540 0.000003422 0.000000828 40 1 0.000000291 -0.000001172 -0.000000117 41 1 -0.000000732 0.000004292 0.000001006 42 1 0.000000548 -0.000002943 0.000003830 43 1 0.000000778 -0.000004427 -0.000002379 44 1 -0.000000163 0.000001684 0.000006750 45 1 0.000000486 -0.000003159 -0.000002580 46 1 -0.000000339 0.000001683 -0.000000502 47 1 0.000000280 -0.000001870 -0.000002187 48 1 -0.000000526 0.000002991 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000001855 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 0.000000084 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= 1.02D-10 DEPred=-1.75D-11 R=-5.85D+00 Trust test=-5.85D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.84514721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63412 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06031 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 -0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 0.00000 0.00000 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0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 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 0.000034 0.000004 NO Predicted change in Energy=-2.116762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700332 2.596322 2 9 0 -3.549654 -1.001938 1.765939 3 9 0 -6.991703 -0.957357 -1.399687 4 8 0 -0.814818 0.237138 -1.265068 5 7 0 -2.120074 2.019281 0.700878 6 7 0 1.556012 -1.052326 0.249759 7 7 0 -1.849494 2.725920 -0.421337 8 7 0 -3.659658 3.572234 0.623149 9 7 0 8.633956 0.988863 -1.670921 10 6 0 -1.514322 -0.222095 -0.134176 11 6 0 -0.878589 -1.580405 0.289272 12 6 0 -1.368035 0.817733 1.004583 13 6 0 -2.998794 -0.433063 -0.467713 14 6 0 -0.819077 -2.561709 -0.885871 15 6 0 0.489743 -1.407764 0.898006 16 6 0 -3.943013 -0.807242 0.486977 17 6 0 -3.470926 -0.246573 -1.766913 18 6 0 2.659364 -0.983877 1.074638 19 6 0 -5.286039 -0.989749 0.207554 20 6 0 -4.810023 -0.419006 -2.100406 21 6 0 -3.204806 2.529854 1.300413 22 6 0 2.418028 -1.299707 2.383129 23 6 0 -5.695242 -0.787697 -1.101113 24 6 0 3.954483 -0.573913 0.498170 25 6 0 -2.799859 3.644698 -0.422104 26 6 0 5.152635 -0.726801 1.207125 27 6 0 3.991120 -0.016990 -0.786097 28 6 0 6.358188 -0.324483 0.655362 29 6 0 5.191248 0.386831 -1.349482 30 6 0 6.380392 0.235420 -0.627528 31 6 0 7.626676 0.651813 -1.204645 32 1 0 -1.529855 -1.997153 1.062308 33 1 0 -0.314007 1.082027 1.108744 34 1 0 -1.736505 0.429537 1.952966 35 1 0 -0.160784 -2.178974 -1.666553 36 1 0 -1.815355 -2.714770 -1.307407 37 1 0 -0.436325 -3.526781 -0.545831 38 1 0 -1.013348 1.183805 -1.365634 39 1 0 -2.758275 0.035135 -2.532159 40 1 0 -5.982870 -1.277110 0.984427 41 1 0 -5.163868 -0.271800 -3.113453 42 1 0 -3.614324 2.120810 2.212594 43 1 0 3.102983 -1.306489 3.217965 44 1 0 -2.867281 4.390602 -1.200811 45 1 0 5.153036 -1.174310 2.194713 46 1 0 3.064929 0.097509 -1.336491 47 1 0 7.281101 -0.447667 1.210363 48 1 0 5.210984 0.819685 -2.343184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447676 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599529 4.266339 6.292761 0.000000 5 N 5.073860 3.507965 6.083216 2.957140 0.000000 6 N 2.560102 5.326272 8.705924 3.094875 4.811641 7 N 5.960408 4.644528 6.400469 2.824265 1.353484 8 N 7.159536 4.716049 5.975917 4.772981 2.188155 9 N 9.347886 12.814666 15.748732 9.487315 11.060577 10 C 3.850965 2.891569 5.669553 1.406811 2.467391 11 C 2.834394 3.106407 6.372671 2.392384 3.829941 12 C 3.663105 2.941144 6.368445 2.407168 1.449661 13 C 5.014999 2.369867 4.133616 2.419648 2.855127 14 C 3.920796 4.113519 6.398379 2.824420 5.019545 15 C 1.744963 4.151474 7.839279 3.014378 4.312151 16 C 5.234458 1.352176 3.588391 3.734434 3.370177 17 C 6.251625 3.613561 3.610532 2.746039 3.612324 18 C 2.534283 6.247410 9.963236 4.362917 5.657003 19 C 6.542920 2.333184 2.343834 4.864739 4.395562 20 C 7.400459 4.108158 2.353839 4.134002 4.585658 21 C 5.943269 3.578993 5.813069 4.189306 1.340436 22 C 1.715501 6.006898 10.147410 5.111021 5.868562 23 C 7.498075 3.587400 1.341171 4.989560 4.889594 24 C 3.981523 7.622501 11.116109 5.149082 6.608025 25 C 7.097802 5.190468 6.301280 4.032672 2.089301 26 C 4.705411 8.724553 12.423106 6.530805 7.790350 27 C 4.969005 8.021613 11.040071 4.836427 6.610914 28 C 6.079410 9.992881 13.521958 7.446845 8.796377 29 C 6.287234 9.382851 12.256984 6.008524 7.766872 30 C 6.759306 10.289099 13.447373 7.223400 8.786623 31 C 8.190310 11.682022 14.707973 8.451889 10.024975 32 H 2.775146 2.359055 6.080656 3.304545 4.075627 33 H 3.334028 3.904385 7.419092 2.568976 2.075253 34 H 3.346788 2.317673 6.385989 3.352950 2.059645 35 H 4.388140 4.965064 6.944424 2.535064 5.202778 36 H 4.787423 3.922633 5.467320 3.117150 5.151437 37 H 3.827396 4.627303 7.092531 3.850668 5.928584 38 H 5.212777 4.584438 6.350312 0.972474 2.488642 39 H 6.458876 4.491709 4.493266 2.328808 3.846644 40 H 6.949299 2.570412 2.608445 5.836260 5.086038 41 H 8.353300 5.191075 2.597684 4.752870 5.390998 42 H 5.823656 3.155191 5.824978 4.845575 2.127998 43 H 2.452360 6.816063 11.106183 6.150573 6.684071 44 H 8.043713 6.192474 6.756558 4.633357 3.130160 45 H 4.439005 8.714952 12.667339 7.041133 8.082617 46 H 4.898487 7.388273 10.112002 3.882916 5.893076 47 H 6.779920 10.859150 14.518439 8.493564 9.732805 48 H 7.108309 9.846420 12.367442 6.149145 8.028061 6 7 8 9 10 6 N 0.000000 7 N 5.130593 0.000000 8 N 6.980629 2.254748 0.000000 9 N 7.612670 10.699605 12.769867 0.000000 10 C 3.203691 2.980871 4.424131 10.335161 0.000000 11 C 2.491528 4.471248 5.864768 10.046492 1.558355 12 C 3.552032 2.430273 3.603374 10.355068 1.549003 13 C 4.652366 3.361877 4.203466 11.780936 1.536038 14 C 3.034624 5.407085 6.926131 10.128312 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509593 4.206077 4.390745 12.886530 2.574251 17 C 5.475975 3.643532 4.509024 12.168142 2.548476 18 C 1.379310 6.027465 7.803335 6.864805 4.411485 19 C 6.842468 5.100151 4.861021 14.184846 3.864185 20 C 6.815480 4.634065 4.966999 13.524316 3.842718 21 C 6.049899 2.199939 1.323682 12.302835 3.533979 22 C 2.314204 6.502496 7.985713 7.765992 4.791810 23 C 7.380757 5.253321 5.111328 14.450148 4.328391 24 C 2.458302 6.739476 8.670715 5.389313 5.516472 25 C 6.441044 1.321873 1.355381 11.804454 4.085046 26 C 3.736069 7.975148 9.822384 4.831795 6.819247 27 C 2.841595 6.462923 8.567549 4.832244 5.547698 28 C 4.873927 8.822148 10.749078 3.509357 7.912665 29 C 4.224178 7.476954 9.611274 3.509702 6.841960 30 C 5.069769 8.600937 10.653690 2.595168 7.923333 31 C 6.470884 9.732076 11.800467 1.160012 9.244861 32 H 3.327990 4.960926 5.978879 10.940288 2.140712 33 H 2.964842 2.720524 4.198846 9.370233 2.164795 34 H 3.992180 3.305065 3.917075 10.999630 2.197760 35 H 2.808732 5.334819 7.110643 9.347869 2.830128 36 H 4.068735 5.512476 6.830441 11.092211 2.771376 37 H 3.274950 6.411616 7.883680 10.194452 3.500355 38 H 3.769799 1.992224 4.082010 9.654102 1.934946 39 H 5.247353 3.538612 4.824886 11.464478 2.713653 40 H 7.577929 5.923277 5.389246 15.027878 4.725701 41 H 7.554945 5.217172 5.567893 13.930187 4.711449 42 H 6.376040 3.227751 2.152911 12.898967 3.925117 43 H 3.356780 7.350638 8.733174 7.730557 5.807949 44 H 7.162062 2.101104 2.150446 12.002970 4.923940 45 H 4.091004 8.431545 10.132279 5.633759 7.126296 46 H 2.472880 5.647797 7.818821 5.649816 4.745234 47 H 5.836524 9.803156 11.670674 3.492224 8.900456 48 H 4.856603 7.561586 9.750074 3.492463 7.155051 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526794 2.528145 0.000000 14 C 1.532143 3.910984 3.075249 0.000000 15 C 1.507546 2.900954 3.871062 2.495359 0.000000 16 C 3.166633 3.088522 1.393913 3.836905 4.492093 17 C 3.567522 3.638143 1.394850 3.628828 4.912948 18 C 3.672840 4.412556 5.890416 4.293332 2.217686 19 C 4.447603 4.387824 2.448954 4.860081 5.831906 20 C 4.745058 4.797682 2.438531 4.689767 6.168925 21 C 4.829899 2.528360 3.456529 6.032873 5.414468 22 C 3.915445 4.551727 6.182260 4.770520 2.436298 23 C 5.075600 5.073074 2.792453 5.193307 6.529549 24 C 4.941178 5.524702 7.021455 5.352922 3.586028 25 C 5.612401 3.475240 4.082866 6.531314 6.171835 26 C 6.160094 6.704159 8.326894 6.588541 4.722481 27 C 5.226351 5.711728 7.009520 5.442751 4.126753 28 C 7.354067 7.818001 9.424766 7.674224 5.972522 29 C 6.587750 6.982227 8.278075 6.710650 5.511435 30 C 7.538603 7.939836 9.404336 7.728067 6.302939 31 C 8.919311 9.263533 10.706103 9.042073 7.720027 32 H 1.093349 2.820124 2.635360 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184543 2.624783 34 H 2.746591 1.088989 2.863065 4.224715 3.073239 35 H 2.167667 4.191977 3.541147 1.090550 2.755887 36 H 2.171106 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726261 38 H 3.224551 2.424405 2.713396 3.781109 3.754940 39 H 3.755484 3.879919 2.130492 3.635155 4.939394 40 H 5.160321 5.068084 3.424301 5.640298 6.474509 41 H 5.626242 5.705580 3.422498 5.392866 7.024638 42 H 4.988227 2.864108 3.753024 6.272150 5.569770 43 H 4.950272 5.422305 7.181837 5.813743 3.495925 44 H 6.467470 4.458351 4.880827 7.254581 7.021089 45 H 6.338464 6.921634 8.607572 6.861561 4.845849 46 H 4.583648 5.064634 6.148579 4.728636 3.726983 47 H 8.289272 8.743634 10.415968 8.629963 6.865995 48 H 7.055009 7.381804 8.513943 7.065353 6.144669 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796947 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390730 8.135829 2.424668 0.000000 21 C 3.513237 4.145824 6.840013 4.232432 4.778919 22 C 6.655881 7.280915 1.367531 8.011358 8.551166 23 C 2.364894 2.384049 8.635498 1.385958 1.384967 24 C 7.900950 7.770099 1.475710 9.254438 9.142929 25 C 4.685403 4.171430 7.312118 5.296759 4.834371 26 C 9.124467 9.134622 2.509988 10.489719 10.501859 27 C 8.074384 7.529730 2.484105 9.380793 8.907813 28 C 10.313882 10.123486 3.780462 11.671810 11.503570 29 C 9.393248 8.695326 3.763726 10.681427 10.061743 30 C 10.435609 9.928694 4.269672 11.760273 11.305884 31 C 11.783384 11.148094 5.704805 13.093023 12.514812 32 H 2.751404 3.851854 4.310039 3.981757 4.822116 33 H 4.138310 4.472216 3.620782 5.461273 5.724150 34 H 2.923597 4.159668 4.700305 4.202384 5.157166 35 H 4.563398 3.834226 4.110428 5.585229 4.990104 36 H 3.374227 3.007334 5.356607 4.161304 3.855828 37 H 4.556254 4.632452 4.321524 5.524840 5.586072 38 H 3.997421 2.871706 4.913511 5.045309 4.186123 39 H 3.350879 1.082974 6.587730 3.866006 2.145303 40 H 2.151569 3.865455 8.647678 1.082442 3.410001 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414568 4.632660 7.091769 4.060836 5.146098 43 H 7.573216 8.317975 2.212403 8.918442 9.575404 44 H 5.569867 4.710440 8.037817 6.064821 5.264584 45 H 9.262247 9.535612 2.740298 10.628131 10.875710 46 H 7.297593 6.559044 2.673466 8.561827 7.928759 47 H 11.253147 11.158436 4.654717 12.618736 12.536238 48 H 9.718660 8.766102 4.630886 10.952982 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793302 8.844617 0.000000 24 C 7.844258 2.537823 9.783691 0.000000 25 C 2.091393 7.716400 5.337642 8.016528 0.000000 26 C 8.970024 3.031383 11.090903 1.400557 9.219900 27 C 7.913361 3.763506 9.722080 1.400302 7.723849 28 C 10.000710 4.411474 12.189543 2.421719 10.039182 29 C 9.061358 4.946468 10.952483 2.422072 8.679373 30 C 10.042778 5.207783 12.128149 2.794145 9.795018 31 C 11.274899 6.618956 13.399867 4.229301 10.875770 32 H 4.832799 4.220993 4.847022 5.694017 5.970501 33 H 3.238774 3.841970 6.110403 4.618977 3.884616 34 H 2.644441 4.520561 5.145936 5.959085 4.136296 35 H 6.343660 4.880913 5.734598 4.919112 6.513719 36 H 6.019749 5.791718 4.337015 6.413611 6.495833 37 H 6.910567 4.656822 5.955429 5.393381 7.551935 38 H 3.704341 5.656447 5.086937 5.589515 3.184002 39 H 4.594739 7.261954 3.369083 7.390193 4.181269 40 H 4.723395 8.516570 2.161419 9.974062 6.027776 41 H 5.582957 9.420942 2.144300 9.812207 5.307622 42 H 1.080323 6.936735 4.875478 8.215085 3.150750 43 H 7.627761 1.079889 9.814905 2.942619 8.521028 44 H 3.135670 8.553288 5.901024 8.606359 1.080418 45 H 9.185539 2.744357 11.344474 2.162236 9.660182 46 H 7.223513 4.025701 8.807928 2.146647 6.914795 47 H 10.900825 5.074528 13.184993 3.404342 11.001734 48 H 9.328772 5.884765 11.093791 3.405026 8.708895 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149700 8.073702 7.528170 8.391182 33 H 5.758969 4.830360 6.833888 6.069103 6.967522 34 H 7.025215 6.364553 8.232641 7.674747 8.519427 35 H 6.212830 4.763159 7.164316 5.943748 7.049528 36 H 7.669927 6.423779 8.739150 7.662518 8.737055 37 H 6.492243 5.654964 7.606772 6.901578 7.786427 38 H 6.949018 5.179041 7.790950 6.255592 7.490769 39 H 8.783239 6.971784 9.664343 8.044708 9.337182 40 H 11.151319 10.207993 12.382145 11.535889 12.559315 41 H 11.193956 9.449619 12.122893 10.524914 11.819772 42 H 9.272509 8.450154 10.385347 9.655732 10.560082 43 H 2.929264 4.299315 4.257655 5.299977 5.282680 44 H 9.813512 8.163119 10.525526 8.999565 10.154488 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281987 3.310860 0.000000 34 H 9.883779 2.593221 1.778188 0.000000 35 H 8.298870 3.058448 4.284843 4.731611 0.000000 36 H 10.024789 2.492396 4.744207 4.530222 1.775857 37 H 9.105310 2.474204 4.898336 4.856635 1.774408 38 H 8.657884 4.034870 2.573321 3.479222 3.482198 39 H 10.487602 4.308063 4.508503 4.616916 3.521152 40 H 13.918783 4.511526 6.141416 4.677855 6.460475 41 H 12.965131 5.798265 6.571221 6.156890 5.546322 42 H 11.840421 4.756657 3.631755 2.540475 6.742616 43 H 6.622554 5.156265 4.672221 5.294776 5.939017 44 H 11.140094 6.907520 4.774926 5.187967 7.120490 45 H 4.583585 6.827917 6.013232 7.077891 6.644954 46 H 4.597192 5.590518 4.285518 5.829626 3.961886 47 H 2.675919 8.947389 7.748288 9.090553 8.164295 48 H 2.675822 8.060451 6.519982 8.177819 6.189158 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816082 0.000000 39 H 3.154536 4.692995 2.392696 0.000000 40 H 4.968657 6.177934 6.022876 4.948371 0.000000 41 H 4.521332 6.287865 4.732914 2.493790 4.298143 42 H 6.245761 7.043001 4.521811 5.253146 4.320216 43 H 6.830249 5.623394 6.644933 8.319750 9.356404 44 H 7.183608 8.308038 3.707800 4.555707 6.826794 45 H 7.949613 6.654747 7.500738 9.294887 11.201954 46 H 5.632667 5.100921 4.220572 5.945016 9.441340 47 H 9.706927 8.492574 8.837157 10.725140 13.291800 48 H 7.933136 7.349445 6.311140 8.010014 11.864734 41 42 43 44 45 41 H 0.000000 42 H 6.040898 0.000000 43 H 10.464142 7.607849 0.000000 44 H 5.538096 4.166698 9.360902 0.000000 45 H 11.637425 9.366149 2.295046 10.335537 0.000000 46 H 8.426570 7.829570 4.766102 7.323945 4.295010 47 H 13.175870 11.238853 4.714309 11.498359 2.454712 48 H 10.460507 10.016691 6.315906 8.905887 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833822 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558845814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137701146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3234 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000640 -0.000003747 -0.000002406 2 9 0.000000372 -0.000002186 -0.000000529 3 9 -0.000000314 0.000002108 0.000000559 4 8 0.000000072 0.000001905 0.000000739 5 7 0.000000659 -0.000001261 0.000003162 6 7 0.000000294 -0.000000176 -0.000001832 7 7 0.000000218 0.000000665 0.000004427 8 7 0.000000149 -0.000000498 0.000005922 9 7 -0.000000225 0.000002041 -0.000000619 10 6 -0.000000268 0.000000368 0.000000196 11 6 0.000000016 -0.000000397 -0.000001816 12 6 0.000000154 -0.000001309 0.000001628 13 6 -0.000000166 0.000000709 0.000000134 14 6 -0.000000268 0.000001141 -0.000003148 15 6 0.000000074 -0.000001285 -0.000001576 16 6 -0.000000171 -0.000000845 0.000000145 17 6 -0.000000293 0.000002387 0.000000714 18 6 0.000000081 -0.000001884 -0.000002087 19 6 0.000000374 -0.000000147 0.000000303 20 6 -0.000000709 0.000002944 0.000000751 21 6 0.000000333 -0.000001675 0.000004120 22 6 0.000000482 -0.000003064 -0.000002095 23 6 -0.000000347 0.000001611 0.000000069 24 6 0.000000087 -0.000000755 -0.000001584 25 6 -0.000000270 0.000000377 0.000005624 26 6 0.000000337 -0.000001820 -0.000001968 27 6 -0.000000202 0.000000836 -0.000000921 28 6 0.000000205 -0.000001148 -0.000001661 29 6 -0.000000374 0.000001669 -0.000000638 30 6 -0.000000084 0.000000686 -0.000001124 31 6 -0.000000450 0.000001223 -0.000000811 32 1 0.000000228 -0.000001389 -0.000002266 33 1 0.000000262 -0.000001546 0.000001590 34 1 0.000000567 -0.000002644 0.000001130 35 1 -0.000000431 0.000002221 -0.000002785 36 1 -0.000000330 0.000001804 -0.000003058 37 1 -0.000000246 0.000000741 -0.000004487 38 1 -0.000000293 0.000001748 0.000001954 39 1 -0.000000695 0.000003482 0.000000847 40 1 0.000000143 -0.000001191 -0.000000212 41 1 -0.000000754 0.000004335 0.000000965 42 1 0.000000629 -0.000002879 0.000003815 43 1 0.000000690 -0.000004440 -0.000002368 44 1 -0.000000150 0.000001651 0.000006669 45 1 0.000000506 -0.000003090 -0.000002750 46 1 -0.000000282 0.000001643 -0.000000471 47 1 0.000000286 -0.000001856 -0.000002208 48 1 -0.000000534 0.000002931 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006669 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000091 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -4.68D-11 DEPred=-2.12D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.37893835D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35998 0.64002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.688779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700333 2.596321 2 9 0 -3.549649 -1.001959 1.765934 3 9 0 -6.991704 -0.957334 -1.399685 4 8 0 -0.814813 0.237145 -1.265062 5 7 0 -2.120077 2.019278 0.700887 6 7 0 1.556015 -1.052326 0.249757 7 7 0 -1.849501 2.725918 -0.421327 8 7 0 -3.659678 3.572213 0.623150 9 7 0 8.633960 0.988854 -1.670924 10 6 0 -1.514320 -0.222093 -0.134174 11 6 0 -0.878586 -1.580404 0.289269 12 6 0 -1.368035 0.817730 1.004589 13 6 0 -2.998792 -0.433060 -0.467713 14 6 0 -0.819072 -2.561703 -0.885879 15 6 0 0.489745 -1.407765 0.898004 16 6 0 -3.943010 -0.807250 0.486975 17 6 0 -3.470926 -0.246552 -1.766910 18 6 0 2.659366 -0.983878 1.074637 19 6 0 -5.286037 -0.989751 0.207551 20 6 0 -4.810024 -0.418978 -2.100402 21 6 0 -3.204817 2.529839 1.300417 22 6 0 2.418028 -1.299705 2.383129 23 6 0 -5.695242 -0.787681 -1.101112 24 6 0 3.954486 -0.573915 0.498169 25 6 0 -2.799877 3.644685 -0.422101 26 6 0 5.152633 -0.726767 1.207140 27 6 0 3.991127 -0.017030 -0.786114 28 6 0 6.358187 -0.324452 0.655376 29 6 0 5.191256 0.386788 -1.349500 30 6 0 6.380395 0.235413 -0.627531 31 6 0 7.626680 0.651804 -1.204649 32 1 0 -1.529853 -1.997156 1.062302 33 1 0 -0.314008 1.082026 1.108751 34 1 0 -1.736504 0.429530 1.952972 35 1 0 -0.160774 -2.178967 -1.666556 36 1 0 -1.815349 -2.714759 -1.307419 37 1 0 -0.436324 -3.526778 -0.545840 38 1 0 -1.013347 1.183812 -1.365626 39 1 0 -2.758277 0.035165 -2.532154 40 1 0 -5.982867 -1.277121 0.984421 41 1 0 -5.163871 -0.271758 -3.113447 42 1 0 -3.614333 2.120792 2.212598 43 1 0 3.102982 -1.306488 3.217966 44 1 0 -2.867304 4.390586 -1.200810 45 1 0 5.153032 -1.174245 2.194741 46 1 0 3.064941 0.097441 -1.336520 47 1 0 7.281096 -0.447608 1.210389 48 1 0 5.210996 0.819612 -2.343215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599524 4.266338 6.292764 0.000000 5 N 5.073856 3.507972 6.083204 2.957138 0.000000 6 N 2.560102 5.326268 8.705928 3.094873 4.811644 7 N 5.960405 4.644532 6.400451 2.824262 1.353484 8 N 7.159534 4.716048 5.975873 4.772974 2.188156 9 N 9.347886 12.814666 15.748733 9.487312 11.060586 10 C 3.850962 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106399 6.372675 2.392383 3.829940 12 C 3.663101 2.941148 6.368441 2.407167 1.449661 13 C 5.014998 2.369867 4.133616 2.419650 2.855123 14 C 3.920798 4.113510 6.398389 2.824420 5.019544 15 C 1.744963 4.151468 7.839282 3.014375 4.312151 16 C 5.234456 1.352176 3.588390 3.734436 3.370178 17 C 6.251627 3.613560 3.610532 2.746043 3.612313 18 C 2.534283 6.247406 9.963238 4.362913 5.657005 19 C 6.542918 2.333184 2.343834 4.864741 4.395559 20 C 7.400463 4.108158 2.353839 4.134006 4.585644 21 C 5.943266 3.578996 5.813040 4.189301 1.340436 22 C 1.715500 6.006892 10.147411 5.111015 5.868559 23 C 7.498077 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622499 11.116111 5.149079 6.608029 25 C 7.097800 5.190467 6.301243 4.032665 2.089301 26 C 4.705410 8.724546 12.423108 6.530798 7.790338 27 C 4.969006 8.021617 11.040073 4.836430 6.610941 28 C 6.079410 9.992876 13.521960 7.446838 8.796368 29 C 6.287235 9.382855 12.256985 6.008526 7.766898 30 C 6.759307 10.289098 13.447375 7.223397 8.786631 31 C 8.190310 11.682021 14.707974 8.451887 10.024984 32 H 2.775147 2.359045 6.080660 3.304544 4.075626 33 H 3.334025 3.904389 7.419088 2.568972 2.075254 34 H 3.346783 2.317680 6.385987 3.352949 2.059646 35 H 4.388138 4.965059 6.944437 2.535067 5.202779 36 H 4.787426 3.922624 5.467331 3.117147 5.151433 37 H 3.827401 4.627289 7.092538 3.850669 5.928582 38 H 5.212774 4.584440 6.350308 0.972474 2.488641 39 H 6.458880 4.491709 4.493266 2.328813 3.846630 40 H 6.949298 2.570414 2.608443 5.836263 5.086038 41 H 8.353305 5.191075 2.597685 4.752874 5.390981 42 H 5.823652 3.155196 5.824953 4.845571 2.127998 43 H 2.452359 6.816058 11.106183 6.150566 6.684067 44 H 8.043710 6.192471 6.756513 4.633348 3.130160 45 H 4.439004 8.714942 12.667342 7.041124 8.082592 46 H 4.898489 7.388281 10.112005 3.882926 5.893122 47 H 6.779920 10.859142 14.518440 8.493555 9.732788 48 H 7.108311 9.846427 12.367444 6.149151 8.028100 6 7 8 9 10 6 N 0.000000 7 N 5.130596 0.000000 8 N 6.980633 2.254749 0.000000 9 N 7.612670 10.699618 12.769889 0.000000 10 C 3.203692 2.980867 4.424123 10.335162 0.000000 11 C 2.491527 4.471245 5.864761 10.046491 1.558355 12 C 3.552035 2.430273 3.603374 10.355074 1.549004 13 C 4.652367 3.361869 4.203447 11.780937 1.536038 14 C 3.034621 5.407081 6.926120 10.128305 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509592 4.206075 4.390731 12.886531 2.574251 17 C 5.475979 3.643513 4.508989 12.168143 2.548477 18 C 1.379310 6.027468 7.803341 6.864805 4.411484 19 C 6.842468 5.100143 4.860996 14.184846 3.864185 20 C 6.815485 4.634044 4.966955 13.524317 3.842719 21 C 6.049902 2.199939 1.323682 12.302851 3.533972 22 C 2.314204 6.502493 7.985714 7.765993 4.791808 23 C 7.380760 5.253305 5.111290 14.450149 4.328392 24 C 2.458302 6.739483 8.670726 5.389313 5.516472 25 C 6.441048 1.321873 1.355381 11.804475 4.085037 26 C 3.736072 7.975138 9.822378 4.831795 6.819243 27 C 2.841591 6.462954 8.567585 4.832244 5.547704 28 C 4.873929 8.822142 10.749077 3.509357 7.912662 29 C 4.224175 7.476984 9.611312 3.509702 6.841966 30 C 5.069768 8.600949 10.653709 2.595168 7.923335 31 C 6.470883 9.732088 11.800488 1.160012 9.244862 32 H 3.327989 4.960923 5.978870 10.940287 2.140712 33 H 2.964846 2.720525 4.198851 9.370240 2.164794 34 H 3.992182 3.305066 3.917076 10.999635 2.197761 35 H 2.808726 5.334818 7.110637 9.347859 2.830130 36 H 4.068731 5.512467 6.830423 11.092202 2.771373 37 H 3.274951 6.411612 7.883668 10.194449 3.500355 38 H 3.769800 1.992221 4.082005 9.654105 1.934946 39 H 5.247360 3.538589 4.824850 11.464480 2.713655 40 H 7.577929 5.923273 5.389227 15.027879 4.725702 41 H 7.554952 5.217146 5.567842 13.930189 4.711450 42 H 6.376043 3.227751 2.152911 12.898981 3.925112 43 H 3.356780 7.350635 8.733177 7.730560 5.807946 44 H 7.162066 2.101104 2.150446 12.002994 4.923930 45 H 4.091009 8.431521 10.132256 5.633758 7.126290 46 H 2.472872 5.647849 7.818877 5.649816 4.745247 47 H 5.836527 9.803140 11.670662 3.492224 8.900452 48 H 4.856598 7.561631 9.750128 3.492464 7.155060 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836902 4.492091 17 C 3.567528 3.638139 1.394850 3.628838 4.912952 18 C 3.672840 4.412557 5.890416 4.293330 2.217686 19 C 4.447603 4.387823 2.448954 4.860081 5.831905 20 C 4.745065 4.797677 2.438531 4.689779 6.168930 21 C 4.829894 2.528359 3.456516 6.032866 5.414467 22 C 3.915445 4.551723 6.182258 4.770521 2.436298 23 C 5.075603 5.073071 2.792453 5.193314 6.529552 24 C 4.941178 5.524705 7.021456 5.352919 3.586028 25 C 5.612393 3.475239 4.082848 6.531303 6.171834 26 C 6.160097 6.704149 8.326892 6.588549 4.722483 27 C 5.226346 5.711748 7.009524 5.442732 4.126751 28 C 7.354069 7.817995 9.424764 7.674230 5.972524 29 C 6.587746 6.982245 8.278079 6.710633 5.511433 30 C 7.538602 7.939841 9.404337 7.728061 6.302939 31 C 8.919310 9.263539 10.706104 9.042066 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184542 2.624784 34 H 2.746592 1.088989 2.863067 4.224717 3.073238 35 H 2.167667 4.191980 3.541152 1.090550 2.755884 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726263 38 H 3.224550 2.424405 2.713395 3.781108 3.754940 39 H 3.755493 3.879914 2.130492 3.635170 4.939401 40 H 5.160320 5.068085 3.424301 5.640297 6.474508 41 H 5.626251 5.705574 3.422498 5.392883 7.024644 42 H 4.988222 2.864107 3.753015 6.272145 5.569769 43 H 4.950271 5.422300 7.181835 5.813744 3.495925 44 H 6.467461 4.458350 4.880807 7.254568 7.021088 45 H 6.338470 6.921614 8.607569 6.861580 4.845854 46 H 4.583640 5.064670 6.148586 4.728603 3.726979 47 H 8.289276 8.743621 10.415965 8.629974 6.865998 48 H 7.055002 7.381832 8.513948 7.065327 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630830 6.796949 0.000000 19 C 1.383873 2.783068 7.992577 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513229 4.145800 6.840016 4.232416 4.778890 22 C 6.655878 7.280916 1.367531 8.011356 8.551168 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900949 7.770102 1.475710 9.254438 9.142932 25 C 4.685391 4.171396 7.312123 5.296739 4.834330 26 C 9.124464 9.134624 2.509989 10.489717 10.501862 27 C 8.074388 7.529733 2.484105 9.380796 8.907816 28 C 10.313879 10.123487 3.780463 11.671808 11.503573 29 C 9.393252 8.695329 3.763726 10.681429 10.061745 30 C 10.435610 9.928696 4.269673 11.760273 11.305886 31 C 11.783384 11.148095 5.704806 13.093023 12.514813 32 H 2.751401 3.851859 4.310039 3.981756 4.822123 33 H 4.138312 4.472211 3.620784 5.461272 5.724145 34 H 2.923601 4.159667 4.700305 4.202385 5.157164 35 H 4.563399 3.834241 4.110422 5.585233 4.990121 36 H 3.374223 3.007343 5.356605 4.161305 3.855841 37 H 4.556246 4.632461 4.321526 5.524836 5.586083 38 H 3.997422 2.871701 4.913510 5.045309 4.186119 39 H 3.350879 1.082974 6.587735 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414562 4.632641 7.091772 4.060823 5.146074 43 H 7.573213 8.317976 2.212404 8.918439 9.575405 44 H 5.569852 4.710401 8.037823 6.064798 5.264536 45 H 9.262242 9.535614 2.740300 10.628128 10.875714 46 H 7.297600 6.559049 2.673466 8.561832 7.928763 47 H 11.253142 11.158436 4.654718 12.618733 12.536241 48 H 9.718666 8.766105 4.630886 10.952986 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793277 8.844618 0.000000 24 C 7.844266 2.537823 9.783693 0.000000 25 C 2.091393 7.716401 5.337608 8.016539 0.000000 26 C 8.970014 3.031382 11.090904 1.400558 9.219893 27 C 7.913392 3.763509 9.722082 1.400302 7.723885 28 C 10.000705 4.411474 12.189544 2.421720 10.039180 29 C 9.061389 4.946471 10.952485 2.422072 8.679410 30 C 10.042791 5.207784 12.128150 2.794146 9.795036 31 C 11.274914 6.618957 13.399867 4.229301 10.875790 32 H 4.832793 4.220994 4.847026 5.694017 5.970493 33 H 3.238777 3.841966 6.110400 4.618981 3.884620 34 H 2.644441 4.520556 5.145935 5.959086 4.136297 35 H 6.343657 4.880909 5.734609 4.919105 6.513713 36 H 6.019738 5.791719 4.337023 6.413607 6.495815 37 H 6.910559 4.656827 5.955434 5.393382 7.551925 38 H 3.704337 5.656444 5.086934 5.589516 3.183995 39 H 4.594714 7.261957 3.369083 7.390198 4.181230 40 H 4.723385 8.516568 2.161418 9.974062 6.027761 41 H 5.582923 9.420946 2.144300 9.812212 5.307573 42 H 1.080323 6.936733 4.875456 8.215092 3.150750 43 H 7.627761 1.079889 9.814905 2.942621 8.521029 44 H 3.135670 8.553290 5.900985 8.606370 1.080418 45 H 9.185515 2.744353 11.344476 2.162237 9.660160 46 H 7.223562 4.025705 8.807932 2.146646 6.914852 47 H 10.900810 5.074526 13.184993 3.404342 11.001722 48 H 9.328817 5.884769 11.093793 3.405026 8.708949 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149696 8.073704 7.528166 8.391181 33 H 5.758956 4.830386 6.833880 6.069125 6.967529 34 H 7.025204 6.364571 8.232634 7.674764 8.519432 35 H 6.212835 4.763133 7.164318 5.943724 7.049518 36 H 7.669935 6.423758 8.739155 7.662498 8.737047 37 H 6.492260 5.654944 7.606786 6.901560 7.786425 38 H 6.949010 5.179056 7.790945 6.255606 7.490772 39 H 8.783243 6.971789 9.664346 8.044712 9.337185 40 H 11.151317 10.207996 12.382143 11.535892 12.559315 41 H 11.193961 9.449622 12.122897 10.524916 11.819775 42 H 9.272499 8.450183 10.385341 9.655761 10.560094 43 H 2.929261 4.299321 4.257654 5.299983 5.282683 44 H 9.813507 8.163157 10.525526 8.999605 10.154509 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281994 3.310861 0.000000 34 H 9.883784 2.593223 1.778188 0.000000 35 H 8.298859 3.058448 4.284844 4.731614 0.000000 36 H 10.024780 2.492397 4.744205 4.530223 1.775857 37 H 9.105306 2.474201 4.898337 4.856635 1.774408 38 H 8.657887 4.034869 2.573320 3.479222 3.482200 39 H 10.487604 4.308071 4.508498 4.616915 3.521173 40 H 13.918784 4.511524 6.141417 4.677858 6.460478 41 H 12.965133 5.798273 6.571214 6.156887 5.546343 42 H 11.840434 4.756652 3.631757 2.540475 6.742613 43 H 6.622558 5.156265 4.672217 5.294770 5.939014 44 H 11.140117 6.907511 4.774930 5.187968 7.120481 45 H 4.583585 6.827924 6.013207 7.077870 6.644970 46 H 4.597191 5.590511 4.285563 5.829657 3.961843 47 H 2.675919 8.947393 7.748271 9.090539 8.164303 48 H 2.675822 8.060445 6.520015 8.177844 6.189125 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816083 0.000000 39 H 3.154548 4.693010 2.392688 0.000000 40 H 4.968656 6.177928 6.022877 4.948371 0.000000 41 H 4.521349 6.287882 4.732907 2.493789 4.298143 42 H 6.245752 7.042994 4.521808 5.253127 4.320206 43 H 6.830251 5.623399 6.644928 8.319752 9.356401 44 H 7.183586 8.308026 3.707792 4.555662 6.826776 45 H 7.949631 6.654780 7.500725 9.294892 11.201951 46 H 5.632632 5.100882 4.220602 5.945022 9.441346 47 H 9.706938 8.492597 8.837147 10.725144 13.291797 48 H 7.933106 7.349414 6.311162 8.010017 11.864739 41 42 43 44 45 41 H 0.000000 42 H 6.040870 0.000000 43 H 10.464145 7.607847 0.000000 44 H 5.538037 4.166697 9.360905 0.000000 45 H 11.637432 9.366124 2.295033 10.335516 0.000000 46 H 8.426573 7.829616 4.766110 7.324004 4.295010 47 H 13.175875 11.238838 4.714305 11.498348 2.454712 48 H 10.460507 10.016733 6.315913 8.905946 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8566512620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8145367440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000505 -0.000003563 -0.000002301 2 9 0.000000401 -0.000002307 -0.000000316 3 9 -0.000000391 0.000002053 0.000000468 4 8 -0.000000383 0.000001750 0.000000649 5 7 0.000000119 -0.000000837 0.000003267 6 7 0.000000057 -0.000000501 -0.000001535 7 7 -0.000000112 0.000000506 0.000004345 8 7 0.000000257 -0.000000689 0.000005766 9 7 -0.000000470 0.000001911 -0.000000557 10 6 -0.000000012 0.000000177 0.000000170 11 6 -0.000000022 -0.000000326 -0.000001778 12 6 0.000000275 -0.000001326 0.000001492 13 6 -0.000000120 0.000000662 0.000000378 14 6 -0.000000286 0.000001176 -0.000003123 15 6 0.000000233 -0.000001215 -0.000002006 16 6 0.000000271 -0.000000509 -0.000000181 17 6 -0.000000417 0.000002458 0.000000622 18 6 0.000000330 -0.000001474 -0.000001832 19 6 -0.000000128 -0.000000155 -0.000000060 20 6 -0.000000487 0.000002924 0.000000659 21 6 0.000000570 -0.000001843 0.000004321 22 6 0.000000591 -0.000003310 -0.000002323 23 6 -0.000000228 0.000001587 0.000000573 24 6 0.000000047 -0.000000844 -0.000001621 25 6 0.000000122 0.000000632 0.000005623 26 6 0.000000165 -0.000001798 -0.000002177 27 6 -0.000000194 0.000000869 -0.000000708 28 6 0.000000138 -0.000001143 -0.000001787 29 6 -0.000000427 0.000001627 -0.000000613 30 6 -0.000000223 0.000000571 -0.000000983 31 6 0.000000080 0.000001487 -0.000000981 32 1 0.000000203 -0.000001447 -0.000002188 33 1 0.000000288 -0.000001504 0.000001665 34 1 0.000000476 -0.000002609 0.000001105 35 1 -0.000000454 0.000002216 -0.000002770 36 1 -0.000000392 0.000001764 -0.000003112 37 1 -0.000000206 0.000000689 -0.000004535 38 1 -0.000000233 0.000001800 0.000001940 39 1 -0.000000581 0.000003449 0.000000809 40 1 0.000000230 -0.000001175 -0.000000162 41 1 -0.000000737 0.000004295 0.000000982 42 1 0.000000550 -0.000002906 0.000003853 43 1 0.000000746 -0.000004448 -0.000002369 44 1 -0.000000168 0.000001689 0.000006718 45 1 0.000000507 -0.000003172 -0.000002658 46 1 -0.000000290 0.000001699 -0.000000475 47 1 0.000000307 -0.000001893 -0.000002224 48 1 -0.000000507 0.000003003 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000044 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= -9.55D-12 DEPred=-3.69D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.35400895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62263 0.37737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 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0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13721 0.00000 -0.00000 0.00000 0.00000 -3.13720 D81 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00045 D82 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00671 -0.00000 -0.00000 0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 -0.00000 0.00000 -0.00000 0.00298 D86 -3.12337 -0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D89 -2.92616 0.00000 0.00001 0.00000 0.00001 -2.92615 D90 0.21705 0.00000 0.00001 -0.00000 0.00001 0.21706 D91 0.23006 0.00000 0.00001 0.00000 0.00001 0.23007 D92 -2.90991 0.00000 0.00001 0.00000 0.00001 -2.90990 D93 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 -0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 0.00000 -3.13070 D102 0.02393 0.00000 0.00000 -0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 0.00000 0.00928 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11927 D105 3.13288 -0.00000 -0.00000 0.00000 -0.00000 3.13288 D106 -0.00611 0.00000 -0.00000 0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 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 0.000009 0.000004 NO Predicted change in Energy=-8.235067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700334 2.596321 2 9 0 -3.549651 -1.001950 1.765936 3 9 0 -6.991703 -0.957342 -1.399686 4 8 0 -0.814814 0.237144 -1.265063 5 7 0 -2.120076 2.019279 0.700884 6 7 0 1.556014 -1.052326 0.249758 7 7 0 -1.849498 2.725918 -0.421330 8 7 0 -3.659672 3.572220 0.623148 9 7 0 8.633959 0.988856 -1.670924 10 6 0 -1.514320 -0.222093 -0.134174 11 6 0 -0.878587 -1.580404 0.289270 12 6 0 -1.368036 0.817731 1.004588 13 6 0 -2.998793 -0.433061 -0.467713 14 6 0 -0.819074 -2.561704 -0.885876 15 6 0 0.489745 -1.407764 0.898005 16 6 0 -3.943011 -0.807247 0.486975 17 6 0 -3.470926 -0.246560 -1.766911 18 6 0 2.659365 -0.983878 1.074638 19 6 0 -5.286037 -0.989750 0.207552 20 6 0 -4.810023 -0.418989 -2.100404 21 6 0 -3.204814 2.529844 1.300415 22 6 0 2.418028 -1.299705 2.383129 23 6 0 -5.695242 -0.787687 -1.101113 24 6 0 3.954485 -0.573914 0.498169 25 6 0 -2.799871 3.644688 -0.422103 26 6 0 5.152634 -0.726780 1.207134 27 6 0 3.991124 -0.017015 -0.786108 28 6 0 6.358188 -0.324465 0.655370 29 6 0 5.191253 0.386804 -1.349493 30 6 0 6.380394 0.235415 -0.627531 31 6 0 7.626679 0.651806 -1.204649 32 1 0 -1.529854 -1.997155 1.062305 33 1 0 -0.314008 1.082027 1.108749 34 1 0 -1.736504 0.429533 1.952971 35 1 0 -0.160778 -2.178968 -1.666555 36 1 0 -1.815351 -2.714763 -1.307414 37 1 0 -0.436323 -3.526778 -0.545837 38 1 0 -1.013346 1.183811 -1.365627 39 1 0 -2.758276 0.035155 -2.532156 40 1 0 -5.982868 -1.277117 0.984423 41 1 0 -5.163870 -0.271773 -3.113449 42 1 0 -3.614331 2.120798 2.212596 43 1 0 3.102983 -1.306487 3.217966 44 1 0 -2.867297 4.390590 -1.200811 45 1 0 5.153034 -1.174270 2.194730 46 1 0 3.064936 0.097467 -1.336508 47 1 0 7.281098 -0.447631 1.210378 48 1 0 5.210991 0.819640 -2.343204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599526 4.266338 6.292764 0.000000 5 N 5.073858 3.507968 6.083208 2.957138 0.000000 6 N 2.560103 5.326270 8.705927 3.094873 4.811643 7 N 5.960406 4.644529 6.400458 2.824262 1.353484 8 N 7.159536 4.716047 5.975887 4.772975 2.188156 9 N 9.347886 12.814666 15.748732 9.487312 11.060584 10 C 3.850963 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106402 6.372674 2.392384 3.829939 12 C 3.663103 2.941146 6.368442 2.407166 1.449661 13 C 5.014999 2.369867 4.133616 2.419650 2.855124 14 C 3.920797 4.113513 6.398385 2.824421 5.019544 15 C 1.744963 4.151471 7.839281 3.014375 4.312151 16 C 5.234457 1.352176 3.588390 3.734435 3.370177 17 C 6.251626 3.613560 3.610532 2.746043 3.612317 18 C 2.534283 6.247408 9.963238 4.362913 5.657005 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400462 4.108158 2.353839 4.134006 4.585649 21 C 5.943268 3.578993 5.813050 4.189302 1.340436 22 C 1.715501 6.006895 10.147411 5.111016 5.868560 23 C 7.498076 3.587400 1.341171 4.989563 4.889587 24 C 3.981524 7.622500 11.116110 5.149079 6.608028 25 C 7.097801 5.190465 6.301255 4.032666 2.089301 26 C 4.705410 8.724549 12.423108 6.530800 7.790343 27 C 4.969006 8.021616 11.040072 4.836428 6.610931 28 C 6.079410 9.992878 13.521959 7.446840 8.796372 29 C 6.287235 9.382853 12.256984 6.008524 7.766888 30 C 6.759307 10.289098 13.447374 7.223397 8.786629 31 C 8.190310 11.682022 14.707973 8.451887 10.024982 32 H 2.775147 2.359049 6.080658 3.304544 4.075626 33 H 3.334027 3.904387 7.419089 2.568972 2.075253 34 H 3.346785 2.317677 6.385988 3.352949 2.059646 35 H 4.388139 4.965061 6.944432 2.535066 5.202778 36 H 4.787424 3.922628 5.467327 3.117150 5.151434 37 H 3.827398 4.627295 7.092536 3.850669 5.928582 38 H 5.212774 4.584439 6.350311 0.972474 2.488640 39 H 6.458879 4.491709 4.493266 2.328813 3.846634 40 H 6.949299 2.570413 2.608444 5.836262 5.086038 41 H 8.353303 5.191075 2.597685 4.752874 5.390987 42 H 5.823655 3.155193 5.824961 4.845571 2.127998 43 H 2.452359 6.816060 11.106183 6.150567 6.684068 44 H 8.043712 6.192470 6.756528 4.633350 3.130160 45 H 4.439005 8.714946 12.667341 7.041127 8.082602 46 H 4.898488 7.388277 10.112003 3.882921 5.893105 47 H 6.779920 10.859146 14.518440 8.493557 9.732796 48 H 7.108310 9.846424 12.367442 6.149147 8.028085 6 7 8 9 10 6 N 0.000000 7 N 5.130595 0.000000 8 N 6.980632 2.254748 0.000000 9 N 7.612670 10.699614 12.769882 0.000000 10 C 3.203692 2.980868 4.424125 10.335162 0.000000 11 C 2.491527 4.471245 5.864763 10.046491 1.558355 12 C 3.552034 2.430273 3.603374 10.355073 1.549003 13 C 4.652367 3.361871 4.203453 11.780937 1.536038 14 C 3.034622 5.407081 6.926123 10.128307 2.553861 15 C 1.297494 4.929506 6.487946 8.869690 2.547054 16 C 5.509592 4.206075 4.390735 12.886531 2.574251 17 C 5.475978 3.643520 4.509001 12.168142 2.548477 18 C 1.379310 6.027467 7.803339 6.864805 4.411484 19 C 6.842468 5.100146 4.861004 14.184846 3.864185 20 C 6.815483 4.634052 4.966970 13.524316 3.842718 21 C 6.049901 2.199939 1.323682 12.302847 3.533974 22 C 2.314204 6.502494 7.985714 7.765993 4.791809 23 C 7.380759 5.253311 5.111302 14.450148 4.328392 24 C 2.458302 6.739480 8.670723 5.389313 5.516472 25 C 6.441046 1.321873 1.355381 11.804468 4.085039 26 C 3.736071 7.975142 9.822382 4.831795 6.819245 27 C 2.841592 6.462942 8.567572 4.832245 5.547702 28 C 4.873928 8.822144 10.749079 3.509357 7.912664 29 C 4.224176 7.476973 9.611299 3.509702 6.841964 30 C 5.069768 8.600945 10.653703 2.595168 7.923334 31 C 6.470883 9.732084 11.800482 1.160012 9.244862 32 H 3.327989 4.960924 5.978873 10.940287 2.140712 33 H 2.964846 2.720524 4.198849 9.370239 2.164794 34 H 3.992182 3.305066 3.917076 10.999635 2.197761 35 H 2.808728 5.334817 7.110638 9.347862 2.830129 36 H 4.068733 5.512470 6.830428 11.092204 2.771375 37 H 3.274949 6.411612 7.883671 10.194448 3.500355 38 H 3.769799 1.992221 4.082005 9.654103 1.934946 39 H 5.247357 3.538597 4.824861 11.464479 2.713654 40 H 7.577929 5.923274 5.389233 15.027878 4.725701 41 H 7.554949 5.217156 5.567859 13.930188 4.711450 42 H 6.376043 3.227751 2.152911 12.898978 3.925113 43 H 3.356780 7.350635 8.733176 7.730559 5.807946 44 H 7.162064 2.101104 2.150446 12.002986 4.923932 45 H 4.091007 8.431530 10.132266 5.633759 7.126293 46 H 2.472875 5.647829 7.818857 5.649816 4.745242 47 H 5.836526 9.803146 11.670668 3.492224 8.900454 48 H 4.856600 7.561614 9.750108 3.492464 7.155056 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910984 3.075249 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836903 4.492092 17 C 3.567526 3.638140 1.394850 3.628834 4.912950 18 C 3.672840 4.412557 5.890416 4.293331 2.217686 19 C 4.447603 4.387823 2.448954 4.860081 5.831905 20 C 4.745062 4.797679 2.438531 4.689775 6.168928 21 C 4.829895 2.528359 3.456519 6.032867 5.414467 22 C 3.915445 4.551724 6.182259 4.770520 2.436298 23 C 5.075602 5.073072 2.792453 5.193311 6.529551 24 C 4.941178 5.524705 7.021455 5.352919 3.586028 25 C 5.612395 3.475239 4.082853 6.531306 6.171834 26 C 6.160095 6.704154 8.326893 6.588545 4.722482 27 C 5.226347 5.711741 7.009523 5.442738 4.126751 28 C 7.354068 7.817998 9.424765 7.674227 5.972523 29 C 6.587747 6.982239 8.278077 6.710638 5.511434 30 C 7.538602 7.939840 9.404336 7.728062 6.302939 31 C 8.919310 9.263538 10.706103 9.042068 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863066 4.224716 3.073239 35 H 2.167667 4.191979 3.541150 1.090550 2.755885 36 H 2.171105 4.245463 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726261 38 H 3.224551 2.424405 2.713397 3.781109 3.754940 39 H 3.755490 3.879916 2.130492 3.635165 4.939399 40 H 5.160321 5.068084 3.424301 5.640298 6.474508 41 H 5.626248 5.705577 3.422498 5.392877 7.024642 42 H 4.988224 2.864107 3.753017 6.272146 5.569770 43 H 4.950271 5.422302 7.181836 5.813744 3.495925 44 H 6.467463 4.458351 4.880813 7.254571 7.021087 45 H 6.338467 6.921622 8.607571 6.861572 4.845852 46 H 4.583643 5.064657 6.148583 4.728614 3.726980 47 H 8.289274 8.743627 10.415966 8.629969 6.865997 48 H 7.055004 7.381822 8.513945 7.065336 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796948 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513231 4.145808 6.840016 4.232421 4.778899 22 C 6.655879 7.280915 1.367531 8.011357 8.551167 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900949 7.770101 1.475710 9.254438 9.142931 25 C 4.685394 4.171407 7.312122 5.296745 4.834343 26 C 9.124465 9.134623 2.509989 10.489718 10.501861 27 C 8.074386 7.529731 2.484105 9.380794 8.907814 28 C 10.313880 10.123487 3.780463 11.671809 11.503572 29 C 9.393250 8.695328 3.763726 10.681428 10.061744 30 C 10.435610 9.928695 4.269672 11.760273 11.305885 31 C 11.783384 11.148095 5.704806 13.093023 12.514812 32 H 2.751402 3.851857 4.310039 3.981756 4.822120 33 H 4.138311 4.472213 3.620784 5.461272 5.724147 34 H 2.923600 4.159668 4.700305 4.202385 5.157165 35 H 4.563398 3.834234 4.110424 5.585231 4.990114 36 H 3.374224 3.007340 5.356605 4.161305 3.855837 37 H 4.556249 4.632458 4.321524 5.524838 5.586079 38 H 3.997422 2.871704 4.913509 5.045310 4.186122 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163299 8.902256 3.399921 1.083116 42 H 3.414563 4.632647 7.091772 4.060827 5.146082 43 H 7.573214 8.317976 2.212404 8.918440 9.575405 44 H 5.569856 4.710414 8.037821 6.064805 5.264552 45 H 9.262244 9.535613 2.740299 10.628129 10.875713 46 H 7.297597 6.559047 2.673466 8.561830 7.928761 47 H 11.253144 11.158436 4.654718 12.618734 12.536240 48 H 9.718663 8.766103 4.630886 10.952984 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793285 8.844618 0.000000 24 C 7.844264 2.537823 9.783692 0.000000 25 C 2.091393 7.716400 5.337619 8.016535 0.000000 26 C 8.970019 3.031382 11.090903 1.400558 9.219897 27 C 7.913381 3.763507 9.722081 1.400302 7.723872 28 C 10.000708 4.411474 12.189544 2.421720 10.039182 29 C 9.061378 4.946469 10.952483 2.422072 8.679397 30 C 10.042788 5.207783 12.128149 2.794145 9.795030 31 C 11.274910 6.618957 13.399867 4.229301 10.875783 32 H 4.832795 4.220993 4.847025 5.694017 5.970494 33 H 3.238776 3.841968 6.110401 4.618981 3.884618 34 H 2.644441 4.520558 5.145936 5.959086 4.136297 35 H 6.343657 4.880911 5.734604 4.919107 6.513713 36 H 6.019741 5.791718 4.337020 6.413608 6.495820 37 H 6.910561 4.656825 5.955433 5.393380 7.551927 38 H 3.704338 5.656444 5.086937 5.589515 3.183996 39 H 4.594722 7.261956 3.369083 7.390196 4.181242 40 H 4.723387 8.516569 2.161418 9.974062 6.027765 41 H 5.582934 9.420945 2.144300 9.812210 5.307589 42 H 1.080323 6.936735 4.875463 8.215091 3.150750 43 H 7.627761 1.079889 9.814905 2.942620 8.521029 44 H 3.135670 8.553289 5.900998 8.606366 1.080418 45 H 9.185526 2.744355 11.344475 2.162237 9.660170 46 H 7.223544 4.025703 8.807930 2.146646 6.914831 47 H 10.900817 5.074527 13.184993 3.404342 11.001728 48 H 9.328801 5.884767 11.093791 3.405026 8.708929 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803710 6.149697 8.073703 7.528167 8.391181 33 H 5.758962 4.830377 6.833884 6.069118 6.967527 34 H 7.025209 6.364565 8.232638 7.674758 8.519431 35 H 6.212832 4.763142 7.164317 5.943732 7.049521 36 H 7.669931 6.423765 8.739152 7.662505 8.737049 37 H 6.492252 5.654950 7.606779 6.901565 7.786424 38 H 6.949012 5.179049 7.790946 6.255599 7.490769 39 H 8.783242 6.971787 9.664345 8.044710 9.337183 40 H 11.151318 10.207995 12.382144 11.535891 12.559315 41 H 11.193959 9.449621 12.122895 10.524914 11.819774 42 H 9.272505 8.450173 10.385346 9.655751 10.560091 43 H 2.929262 4.299318 4.257655 5.299980 5.282682 44 H 9.813510 8.163143 10.525527 8.999590 10.154502 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281993 3.310860 0.000000 34 H 9.883783 2.593222 1.778188 0.000000 35 H 8.298863 3.058447 4.284843 4.731613 0.000000 36 H 10.024783 2.492396 4.744206 4.530223 1.775857 37 H 9.105306 2.474202 4.898336 4.856635 1.774408 38 H 8.657885 4.034870 2.573319 3.479222 3.482199 39 H 10.487603 4.308068 4.508501 4.616916 3.521165 40 H 13.918784 4.511525 6.141416 4.677856 6.460476 41 H 12.965132 5.798270 6.571217 6.156888 5.546334 42 H 11.840431 4.756653 3.631757 2.540476 6.742613 43 H 6.622557 5.156265 4.672218 5.294772 5.939015 44 H 11.140109 6.907513 4.774929 5.187968 7.120482 45 H 4.583585 6.827921 6.013217 7.077879 6.644963 46 H 4.597192 5.590513 4.285547 5.829646 3.961858 47 H 2.675919 8.947392 7.748279 9.090545 8.164300 48 H 2.675822 8.060447 6.520003 8.177835 6.189136 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980638 4.816083 0.000000 39 H 3.154544 4.693005 2.392693 0.000000 40 H 4.968656 6.177931 6.022877 4.948371 0.000000 41 H 4.521343 6.287876 4.732912 2.493789 4.298143 42 H 6.245755 7.042997 4.521808 5.253133 4.320208 43 H 6.830250 5.623397 6.644928 8.319752 9.356402 44 H 7.183592 8.308029 3.707793 4.555676 6.826781 45 H 7.949624 6.654766 7.500729 9.294891 11.201952 46 H 5.632645 5.100895 4.220590 5.945020 9.441343 47 H 9.706933 8.492586 8.837149 10.725143 13.291798 48 H 7.933117 7.349424 6.311153 8.010015 11.864736 41 42 43 44 45 41 H 0.000000 42 H 6.040879 0.000000 43 H 10.464144 7.607849 0.000000 44 H 5.538056 4.166698 9.360904 0.000000 45 H 11.637430 9.366135 2.295038 10.335525 0.000000 46 H 8.426571 7.829599 4.766107 7.323982 4.295010 47 H 13.175873 11.238846 4.714307 11.498354 2.454712 48 H 10.460506 10.016718 6.315910 8.905924 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833829 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564508762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8143363726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000578 -0.000003498 -0.000002369 2 9 0.000000391 -0.000002335 -0.000000401 3 9 -0.000000343 0.000002060 0.000000505 4 8 -0.000000293 0.000001600 0.000000604 5 7 0.000000279 -0.000000857 0.000003412 6 7 0.000000013 -0.000000407 -0.000001685 7 7 -0.000000010 0.000000607 0.000004155 8 7 0.000000240 -0.000000837 0.000005737 9 7 -0.000000302 0.000001977 -0.000000625 10 6 -0.000000001 0.000000175 0.000000200 11 6 0.000000042 -0.000000410 -0.000001814 12 6 0.000000287 -0.000001344 0.000001571 13 6 -0.000000090 0.000000677 0.000000171 14 6 -0.000000276 0.000001174 -0.000003145 15 6 0.000000179 -0.000001294 -0.000001871 16 6 0.000000060 -0.000000582 0.000000045 17 6 -0.000000412 0.000002446 0.000000630 18 6 0.000000165 -0.000001541 -0.000001838 19 6 0.000000067 -0.000000182 0.000000071 20 6 -0.000000513 0.000002960 0.000000715 21 6 0.000000335 -0.000001653 0.000004280 22 6 0.000000554 -0.000003352 -0.000002148 23 6 -0.000000286 0.000001635 0.000000364 24 6 0.000000129 -0.000000812 -0.000001585 25 6 0.000000001 0.000000651 0.000005771 26 6 0.000000342 -0.000001765 -0.000002050 27 6 -0.000000159 0.000000892 -0.000000931 28 6 0.000000146 -0.000001017 -0.000001887 29 6 -0.000000179 0.000001565 -0.000000571 30 6 -0.000000071 0.000000648 -0.000001129 31 6 -0.000000485 0.000001284 -0.000000722 32 1 0.000000211 -0.000001410 -0.000002211 33 1 0.000000316 -0.000001531 0.000001652 34 1 0.000000483 -0.000002600 0.000001114 35 1 -0.000000449 0.000002214 -0.000002770 36 1 -0.000000383 0.000001781 -0.000003101 37 1 -0.000000231 0.000000720 -0.000004517 38 1 -0.000000315 0.000001856 0.000001956 39 1 -0.000000577 0.000003480 0.000000827 40 1 0.000000204 -0.000001197 -0.000000180 41 1 -0.000000744 0.000004327 0.000000990 42 1 0.000000602 -0.000002901 0.000003826 43 1 0.000000738 -0.000004459 -0.000002379 44 1 -0.000000141 0.000001650 0.000006704 45 1 0.000000480 -0.000003091 -0.000002659 46 1 -0.000000313 0.000001621 -0.000000498 47 1 0.000000258 -0.000001827 -0.000002196 48 1 -0.000000527 0.000002900 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001846 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 0.000000077 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= 6.87D-11 DEPred=-8.24D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.65911807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30266 0.69734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 -0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 0.00000 1.87424 A21 1.93199 0.00000 -0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 -0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 0.00000 1.89211 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.545839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700332 2.596321 2 9 0 -3.549650 -1.001958 1.765934 3 9 0 -6.991703 -0.957338 -1.399687 4 8 0 -0.814814 0.237146 -1.265062 5 7 0 -2.120078 2.019278 0.700887 6 7 0 1.556015 -1.052325 0.249758 7 7 0 -1.849501 2.725919 -0.421327 8 7 0 -3.659677 3.572216 0.623150 9 7 0 8.633960 0.988851 -1.670925 10 6 0 -1.514320 -0.222093 -0.134173 11 6 0 -0.878586 -1.580404 0.289269 12 6 0 -1.368036 0.817731 1.004589 13 6 0 -2.998792 -0.433060 -0.467713 14 6 0 -0.819072 -2.561703 -0.885878 15 6 0 0.489745 -1.407764 0.898005 16 6 0 -3.943010 -0.807250 0.486974 17 6 0 -3.470926 -0.246554 -1.766910 18 6 0 2.659366 -0.983877 1.074637 19 6 0 -5.286037 -0.989752 0.207550 20 6 0 -4.810024 -0.418982 -2.100403 21 6 0 -3.204817 2.529841 1.300417 22 6 0 2.418028 -1.299704 2.383129 23 6 0 -5.695242 -0.787684 -1.101113 24 6 0 3.954485 -0.573914 0.498169 25 6 0 -2.799875 3.644687 -0.422100 26 6 0 5.152634 -0.726770 1.207138 27 6 0 3.991127 -0.017026 -0.786113 28 6 0 6.358188 -0.324456 0.655374 29 6 0 5.191256 0.386792 -1.349499 30 6 0 6.380395 0.235413 -0.627532 31 6 0 7.626680 0.651803 -1.204650 32 1 0 -1.529853 -1.997156 1.062303 33 1 0 -0.314009 1.082027 1.108751 34 1 0 -1.736505 0.429531 1.952972 35 1 0 -0.160775 -2.178967 -1.666556 36 1 0 -1.815349 -2.714760 -1.307417 37 1 0 -0.436323 -3.526777 -0.545839 38 1 0 -1.013347 1.183812 -1.365626 39 1 0 -2.758277 0.035163 -2.532154 40 1 0 -5.982868 -1.277122 0.984420 41 1 0 -5.163870 -0.271762 -3.113448 42 1 0 -3.614334 2.120794 2.212598 43 1 0 3.102983 -1.306486 3.217966 44 1 0 -2.867301 4.390589 -1.200808 45 1 0 5.153032 -1.174251 2.194739 46 1 0 3.064940 0.097449 -1.336517 47 1 0 7.281097 -0.447615 1.210385 48 1 0 5.210995 0.819619 -2.343213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599524 4.266338 6.292764 0.000000 5 N 5.073856 3.507972 6.083206 2.957138 0.000000 6 N 2.560102 5.326269 8.705928 3.094873 4.811644 7 N 5.960404 4.644532 6.400454 2.824262 1.353483 8 N 7.159534 4.716050 5.975879 4.772975 2.188156 9 N 9.347887 12.814667 15.748733 9.487314 11.060588 10 C 3.850962 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106400 6.372675 2.392383 3.829940 12 C 3.663101 2.941148 6.368441 2.407167 1.449661 13 C 5.014998 2.369867 4.133616 2.419650 2.855124 14 C 3.920798 4.113510 6.398387 2.824420 5.019544 15 C 1.744963 4.151469 7.839282 3.014375 4.312151 16 C 5.234456 1.352176 3.588390 3.734435 3.370179 17 C 6.251626 3.613560 3.610532 2.746042 3.612314 18 C 2.534283 6.247407 9.963238 4.362913 5.657005 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400462 4.108158 2.353839 4.134005 4.585646 21 C 5.943266 3.578997 5.813044 4.189302 1.340436 22 C 1.715501 6.006894 10.147412 5.111015 5.868559 23 C 7.498077 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622500 11.116111 5.149079 6.608030 25 C 7.097800 5.190468 6.301248 4.032666 2.089301 26 C 4.705410 8.724547 12.423108 6.530799 7.790340 27 C 4.969006 8.021618 11.040073 4.836430 6.610940 28 C 6.079410 9.992877 13.521960 7.446839 8.796371 29 C 6.287235 9.382856 12.256985 6.008526 7.766897 30 C 6.759307 10.289099 13.447375 7.223398 8.786632 31 C 8.190310 11.682023 14.707974 8.451888 10.024986 32 H 2.775147 2.359046 6.080660 3.304544 4.075626 33 H 3.334024 3.904389 7.419088 2.568972 2.075253 34 H 3.346783 2.317679 6.385987 3.352949 2.059646 35 H 4.388139 4.965059 6.944435 2.535066 5.202779 36 H 4.787426 3.922624 5.467330 3.117148 5.151434 37 H 3.827401 4.627290 7.092537 3.850669 5.928582 38 H 5.212773 4.584440 6.350309 0.972474 2.488641 39 H 6.458880 4.491709 4.493266 2.328813 3.846631 40 H 6.949298 2.570413 2.608444 5.836262 5.086039 41 H 8.353305 5.191075 2.597685 4.752874 5.390982 42 H 5.823653 3.155197 5.824956 4.845571 2.127998 43 H 2.452359 6.816059 11.106183 6.150567 6.684067 44 H 8.043710 6.192472 6.756520 4.633349 3.130160 45 H 4.439004 8.714944 12.667342 7.041125 8.082595 46 H 4.898489 7.388281 10.112005 3.882925 5.893119 47 H 6.779920 10.859144 14.518440 8.493556 9.732791 48 H 7.108311 9.846427 12.367444 6.149151 8.028098 6 7 8 9 10 6 N 0.000000 7 N 5.130596 0.000000 8 N 6.980634 2.254749 0.000000 9 N 7.612670 10.699619 12.769889 0.000000 10 C 3.203693 2.980868 4.424124 10.335163 0.000000 11 C 2.491527 4.471245 5.864762 10.046491 1.558355 12 C 3.552036 2.430273 3.603374 10.355076 1.549004 13 C 4.652367 3.361870 4.203450 11.780938 1.536038 14 C 3.034621 5.407081 6.926122 10.128305 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509593 4.206076 4.390734 12.886532 2.574251 17 C 5.475979 3.643516 4.508994 12.168143 2.548477 18 C 1.379310 6.027468 7.803341 6.864805 4.411484 19 C 6.842468 5.100145 4.861001 14.184847 3.864185 20 C 6.815484 4.634047 4.966961 13.524317 3.842718 21 C 6.049902 2.199939 1.323682 12.302852 3.533973 22 C 2.314204 6.502493 7.985714 7.765993 4.791808 23 C 7.380760 5.253307 5.111295 14.450149 4.328392 24 C 2.458302 6.739483 8.670726 5.389313 5.516473 25 C 6.441048 1.321873 1.355381 11.804475 4.085038 26 C 3.736072 7.975139 9.822380 4.831795 6.819244 27 C 2.841591 6.462952 8.567583 4.832245 5.547704 28 C 4.873929 8.822144 10.749079 3.509357 7.912663 29 C 4.224175 7.476982 9.611310 3.509702 6.841966 30 C 5.069768 8.600949 10.653709 2.595168 7.923335 31 C 6.470883 9.732089 11.800488 1.160012 9.244863 32 H 3.327989 4.960924 5.978872 10.940287 2.140712 33 H 2.964847 2.720525 4.198850 9.370243 2.164795 34 H 3.992183 3.305066 3.917076 10.999638 2.197761 35 H 2.808727 5.334818 7.110638 9.347859 2.830130 36 H 4.068732 5.512469 6.830426 11.092202 2.771374 37 H 3.274949 6.411613 7.883670 10.194447 3.500355 38 H 3.769800 1.992221 4.082005 9.654106 1.934946 39 H 5.247359 3.538592 4.824854 11.464480 2.713654 40 H 7.577929 5.923275 5.389231 15.027879 4.725701 41 H 7.554951 5.217150 5.567848 13.930188 4.711450 42 H 6.376044 3.227751 2.152911 12.898983 3.925113 43 H 3.356780 7.350635 8.733176 7.730560 5.807946 44 H 7.162066 2.101104 2.150446 12.002994 4.923931 45 H 4.091009 8.431524 10.132260 5.633758 7.126291 46 H 2.472873 5.647845 7.818873 5.649816 4.745246 47 H 5.836527 9.803143 11.670665 3.492224 8.900453 48 H 4.856599 7.561628 9.750124 3.492464 7.155060 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910984 3.075250 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166631 3.088524 1.393913 3.836902 4.492091 17 C 3.567527 3.638139 1.394850 3.628837 4.912951 18 C 3.672840 4.412558 5.890416 4.293330 2.217686 19 C 4.447603 4.387824 2.448954 4.860081 5.831905 20 C 4.745064 4.797678 2.438531 4.689778 6.168929 21 C 4.829894 2.528359 3.456518 6.032867 5.414467 22 C 3.915445 4.551724 6.182259 4.770521 2.436298 23 C 5.075603 5.073071 2.792453 5.193313 6.529551 24 C 4.941178 5.524706 7.021456 5.352919 3.586028 25 C 5.612394 3.475239 4.082851 6.531305 6.171834 26 C 6.160096 6.704152 8.326892 6.588548 4.722483 27 C 5.226347 5.711748 7.009524 5.442733 4.126751 28 C 7.354069 7.817997 9.424765 7.674229 5.972524 29 C 6.587746 6.982245 8.278079 6.710633 5.511433 30 C 7.538602 7.939843 9.404337 7.728061 6.302939 31 C 8.919310 9.263541 10.706104 9.042066 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863066 4.224717 3.073239 35 H 2.167667 4.191979 3.541151 1.090550 2.755885 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726262 38 H 3.224550 2.424405 2.713396 3.781108 3.754940 39 H 3.755492 3.879914 2.130492 3.635169 4.939400 40 H 5.160320 5.068085 3.424301 5.640297 6.474508 41 H 5.626250 5.705575 3.422498 5.392881 7.024644 42 H 4.988223 2.864107 3.753016 6.272146 5.569770 43 H 4.950271 5.422301 7.181836 5.813744 3.495925 44 H 6.467462 4.458351 4.880810 7.254570 7.021087 45 H 6.338469 6.921617 8.607570 6.861578 4.845853 46 H 4.583641 5.064668 6.148586 4.728605 3.726979 47 H 8.289275 8.743624 10.415966 8.629972 6.865997 48 H 7.055003 7.381831 8.513948 7.065329 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796949 0.000000 19 C 1.383873 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145803 6.840017 4.232419 4.778893 22 C 6.655879 7.280916 1.367531 8.011357 8.551168 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900950 7.770102 1.475710 9.254439 9.142932 25 C 4.685394 4.171400 7.312123 5.296743 4.834335 26 C 9.124464 9.134624 2.509989 10.489718 10.501862 27 C 8.074388 7.529733 2.484105 9.380796 8.907815 28 C 10.313880 10.123487 3.780463 11.671809 11.503573 29 C 9.393252 8.695329 3.763726 10.681429 10.061745 30 C 10.435610 9.928696 4.269673 11.760273 11.305886 31 C 11.783385 11.148096 5.704806 13.093024 12.514813 32 H 2.751401 3.851859 4.310039 3.981756 4.822122 33 H 4.138311 4.472212 3.620784 5.461272 5.724146 34 H 2.923600 4.159667 4.700306 4.202385 5.157164 35 H 4.563398 3.834238 4.110423 5.585232 4.990118 36 H 3.374223 3.007343 5.356605 4.161304 3.855840 37 H 4.556247 4.632460 4.321524 5.524836 5.586083 38 H 3.997422 2.871701 4.913510 5.045309 4.186120 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414563 4.632643 7.091773 4.060825 5.146077 43 H 7.573214 8.317976 2.212404 8.918440 9.575405 44 H 5.569855 4.710407 8.037822 6.064802 5.264543 45 H 9.262242 9.535614 2.740299 10.628129 10.875714 46 H 7.297600 6.559048 2.673466 8.561832 7.928762 47 H 11.253143 11.158436 4.654718 12.618734 12.536241 48 H 9.718666 8.766105 4.630886 10.952986 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793280 8.844618 0.000000 24 C 7.844266 2.537823 9.783693 0.000000 25 C 2.091393 7.716400 5.337613 8.016538 0.000000 26 C 8.970017 3.031382 11.090904 1.400558 9.219895 27 C 7.913390 3.763508 9.722082 1.400302 7.723882 28 C 10.000707 4.411474 12.189545 2.421720 10.039181 29 C 9.061388 4.946470 10.952485 2.422072 8.679408 30 C 10.042792 5.207784 12.128150 2.794146 9.795035 31 C 11.274915 6.618957 13.399868 4.229301 10.875790 32 H 4.832794 4.220994 4.847026 5.694017 5.970494 33 H 3.238776 3.841967 6.110400 4.618982 3.884619 34 H 2.644441 4.520557 5.145935 5.959088 4.136297 35 H 6.343657 4.880910 5.734607 4.919105 6.513713 36 H 6.019740 5.791718 4.337022 6.413607 6.495818 37 H 6.910560 4.656826 5.955434 5.393380 7.551926 38 H 3.704338 5.656444 5.086935 5.589516 3.183996 39 H 4.594716 7.261957 3.369083 7.390197 4.181235 40 H 4.723387 8.516569 2.161418 9.974063 6.027764 41 H 5.582927 9.420945 2.144300 9.812211 5.307579 42 H 1.080323 6.936734 4.875459 8.215093 3.150750 43 H 7.627761 1.079889 9.814905 2.942621 8.521029 44 H 3.135670 8.553289 5.900991 8.606369 1.080418 45 H 9.185519 2.744353 11.344476 2.162237 9.660163 46 H 7.223559 4.025704 8.807932 2.146646 6.914847 47 H 10.900814 5.074526 13.184993 3.404342 11.001725 48 H 9.328815 5.884768 11.093793 3.405026 8.708945 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149697 8.073704 7.528166 8.391181 33 H 5.758959 4.830385 6.833883 6.069126 6.967531 34 H 7.025207 6.364571 8.232637 7.674764 8.519434 35 H 6.212834 4.763135 7.164317 5.943725 7.049518 36 H 7.669933 6.423760 8.739153 7.662500 8.737047 37 H 6.492257 5.654944 7.606783 6.901560 7.786423 38 H 6.949011 5.179055 7.790946 6.255605 7.490772 39 H 8.783243 6.971788 9.664346 8.044711 9.337184 40 H 11.151317 10.207996 12.382144 11.535892 12.559316 41 H 11.193960 9.449622 12.122896 10.524915 11.819774 42 H 9.272502 8.450182 10.385344 9.655760 10.560095 43 H 2.929261 4.299320 4.257654 5.299982 5.282683 44 H 9.813508 8.163154 10.525527 8.999602 10.154508 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281996 3.310860 0.000000 34 H 9.883786 2.593223 1.778188 0.000000 35 H 8.298860 3.058447 4.284844 4.731613 0.000000 36 H 10.024780 2.492397 4.744205 4.530223 1.775857 37 H 9.105305 2.474201 4.898337 4.856635 1.774408 38 H 8.657888 4.034870 2.573320 3.479222 3.482200 39 H 10.487604 4.308070 4.508499 4.616914 3.521171 40 H 13.918785 4.511525 6.141416 4.677857 6.460477 41 H 12.965132 5.798272 6.571215 6.156887 5.546340 42 H 11.840436 4.756653 3.631757 2.540476 6.742614 43 H 6.622557 5.156265 4.672217 5.294772 5.939015 44 H 11.140116 6.907512 4.774930 5.187968 7.120482 45 H 4.583585 6.827923 6.013210 7.077874 6.644968 46 H 4.597192 5.590512 4.285560 5.829656 3.961847 47 H 2.675919 8.947393 7.748275 9.090543 8.164302 48 H 2.675822 8.060446 6.520014 8.177844 6.189127 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980636 4.816083 0.000000 39 H 3.154548 4.693009 2.392689 0.000000 40 H 4.968655 6.177929 6.022877 4.948371 0.000000 41 H 4.521347 6.287880 4.732908 2.493789 4.298143 42 H 6.245753 7.042995 4.521809 5.253129 4.320208 43 H 6.830250 5.623398 6.644928 8.319752 9.356402 44 H 7.183589 8.308028 3.707793 4.555667 6.826780 45 H 7.949629 6.654775 7.500726 9.294891 11.201951 46 H 5.632636 5.100884 4.220599 5.945022 9.441346 47 H 9.706936 8.492592 8.837148 10.725143 13.291798 48 H 7.933109 7.349415 6.311161 8.010016 11.864739 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464144 7.607848 0.000000 44 H 5.538044 4.166698 9.360904 0.000000 45 H 11.637431 9.366128 2.295035 10.335518 0.000000 46 H 8.426572 7.829613 4.766109 7.323999 4.295010 47 H 13.175874 11.238842 4.714306 11.498350 2.454712 48 H 10.460507 10.016731 6.315912 8.905941 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564858321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8143713234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2336 2228. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003556 -0.000002372 2 9 0.000000402 -0.000002280 -0.000000354 3 9 -0.000000366 0.000002044 0.000000484 4 8 -0.000000300 0.000001704 0.000000640 5 7 0.000000127 -0.000000986 0.000003371 6 7 -0.000000087 -0.000000437 -0.000001663 7 7 0.000000048 0.000000611 0.000004116 8 7 0.000000375 -0.000000836 0.000005809 9 7 -0.000000296 0.000001985 -0.000000638 10 6 -0.000000019 0.000000169 0.000000188 11 6 0.000000055 -0.000000387 -0.000001798 12 6 0.000000313 -0.000001406 0.000001516 13 6 -0.000000135 0.000000714 0.000000280 14 6 -0.000000277 0.000001191 -0.000003126 15 6 0.000000244 -0.000001230 -0.000001931 16 6 0.000000146 -0.000000541 -0.000000030 17 6 -0.000000446 0.000002441 0.000000563 18 6 0.000000213 -0.000001577 -0.000001806 19 6 -0.000000040 -0.000000140 0.000000004 20 6 -0.000000457 0.000002909 0.000000693 21 6 0.000000333 -0.000001599 0.000004321 22 6 0.000000521 -0.000003334 -0.000002128 23 6 -0.000000253 0.000001606 0.000000462 24 6 0.000000141 -0.000000833 -0.000001594 25 6 -0.000000041 0.000000652 0.000005717 26 6 0.000000368 -0.000001864 -0.000002084 27 6 -0.000000164 0.000001002 -0.000000910 28 6 0.000000150 -0.000001066 -0.000002053 29 6 -0.000000104 0.000001660 -0.000000474 30 6 -0.000000008 0.000000669 -0.000001144 31 6 -0.000000602 0.000001247 -0.000000654 32 1 0.000000191 -0.000001429 -0.000002186 33 1 0.000000320 -0.000001499 0.000001651 34 1 0.000000471 -0.000002614 0.000001110 35 1 -0.000000464 0.000002208 -0.000002764 36 1 -0.000000387 0.000001770 -0.000003102 37 1 -0.000000221 0.000000719 -0.000004527 38 1 -0.000000267 0.000001857 0.000001964 39 1 -0.000000606 0.000003434 0.000000829 40 1 0.000000217 -0.000001170 -0.000000164 41 1 -0.000000736 0.000004290 0.000000985 42 1 0.000000601 -0.000002903 0.000003812 43 1 0.000000745 -0.000004446 -0.000002378 44 1 -0.000000144 0.000001659 0.000006713 45 1 0.000000487 -0.000003184 -0.000002684 46 1 -0.000000344 0.000001703 -0.000000471 47 1 0.000000257 -0.000001916 -0.000002219 48 1 -0.000000554 0.000002988 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006713 RMS 0.000001851 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 0.000000069 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= -4.09D-12 DEPred=-1.55D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.19710649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54503 0.45497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.465941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700334 2.596321 2 9 0 -3.549650 -1.001953 1.765935 3 9 0 -6.991704 -0.957338 -1.399685 4 8 0 -0.814814 0.237144 -1.265063 5 7 0 -2.120076 2.019278 0.700885 6 7 0 1.556014 -1.052326 0.249758 7 7 0 -1.849499 2.725918 -0.421329 8 7 0 -3.659674 3.572218 0.623149 9 7 0 8.633959 0.988856 -1.670923 10 6 0 -1.514320 -0.222093 -0.134174 11 6 0 -0.878587 -1.580404 0.289270 12 6 0 -1.368035 0.817731 1.004588 13 6 0 -2.998792 -0.433060 -0.467713 14 6 0 -0.819073 -2.561704 -0.885877 15 6 0 0.489745 -1.407765 0.898005 16 6 0 -3.943010 -0.807248 0.486975 17 6 0 -3.470926 -0.246557 -1.766910 18 6 0 2.659366 -0.983878 1.074637 19 6 0 -5.286037 -0.989750 0.207552 20 6 0 -4.810024 -0.418984 -2.100403 21 6 0 -3.204815 2.529842 1.300415 22 6 0 2.418028 -1.299706 2.383129 23 6 0 -5.695242 -0.787684 -1.101112 24 6 0 3.954485 -0.573915 0.498169 25 6 0 -2.799873 3.644687 -0.422102 26 6 0 5.152634 -0.726775 1.207136 27 6 0 3.991125 -0.017021 -0.786110 28 6 0 6.358187 -0.324459 0.655373 29 6 0 5.191254 0.386798 -1.349496 30 6 0 6.380394 0.235415 -0.627531 31 6 0 7.626679 0.651806 -1.204648 32 1 0 -1.529853 -1.997156 1.062304 33 1 0 -0.314008 1.082026 1.108750 34 1 0 -1.736504 0.429532 1.952971 35 1 0 -0.160777 -2.178968 -1.666556 36 1 0 -1.815350 -2.714762 -1.307416 37 1 0 -0.436323 -3.526778 -0.545838 38 1 0 -1.013346 1.183810 -1.365627 39 1 0 -2.758277 0.035159 -2.532155 40 1 0 -5.982868 -1.277118 0.984423 41 1 0 -5.163870 -0.271767 -3.113448 42 1 0 -3.614332 2.120795 2.212596 43 1 0 3.102983 -1.306488 3.217966 44 1 0 -2.867299 4.390589 -1.200811 45 1 0 5.153033 -1.174260 2.194735 46 1 0 3.064938 0.097457 -1.336513 47 1 0 7.281097 -0.447621 1.210382 48 1 0 5.210993 0.819629 -2.343208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599525 4.266338 6.292764 0.000000 5 N 5.073857 3.507970 6.083206 2.957138 0.000000 6 N 2.560102 5.326269 8.705927 3.094873 4.811643 7 N 5.960405 4.644530 6.400455 2.824262 1.353484 8 N 7.159535 4.716047 5.975881 4.772975 2.188156 9 N 9.347886 12.814665 15.748732 9.487312 11.060584 10 C 3.850963 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106401 6.372674 2.392383 3.829940 12 C 3.663102 2.941147 6.368441 2.407167 1.449661 13 C 5.014999 2.369867 4.133616 2.419649 2.855123 14 C 3.920798 4.113512 6.398387 2.824420 5.019544 15 C 1.744963 4.151470 7.839281 3.014375 4.312151 16 C 5.234456 1.352176 3.588390 3.734435 3.370177 17 C 6.251626 3.613560 3.610532 2.746042 3.612315 18 C 2.534283 6.247407 9.963238 4.362913 5.657005 19 C 6.542919 2.333184 2.343834 4.864741 4.395559 20 C 7.400462 4.108158 2.353839 4.134005 4.585647 21 C 5.943267 3.578994 5.813046 4.189302 1.340436 22 C 1.715501 6.006894 10.147411 5.111016 5.868560 23 C 7.498077 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622499 11.116110 5.149079 6.608028 25 C 7.097801 5.190466 6.301250 4.032666 2.089301 26 C 4.705410 8.724548 12.423108 6.530799 7.790341 27 C 4.969006 8.021616 11.040073 4.836429 6.610935 28 C 6.079410 9.992877 13.521959 7.446839 8.796370 29 C 6.287235 9.382854 12.256985 6.008525 7.766892 30 C 6.759307 10.289098 13.447374 7.223397 8.786629 31 C 8.190310 11.682021 14.707973 8.451887 10.024982 32 H 2.775147 2.359048 6.080659 3.304544 4.075626 33 H 3.334026 3.904388 7.419088 2.568972 2.075254 34 H 3.346784 2.317678 6.385987 3.352949 2.059646 35 H 4.388139 4.965060 6.944434 2.535066 5.202778 36 H 4.787425 3.922627 5.467329 3.117149 5.151434 37 H 3.827399 4.627293 7.092537 3.850668 5.928582 38 H 5.212774 4.584439 6.350310 0.972474 2.488640 39 H 6.458879 4.491709 4.493266 2.328813 3.846632 40 H 6.949298 2.570413 2.608444 5.836262 5.086038 41 H 8.353304 5.191075 2.597685 4.752874 5.390984 42 H 5.823654 3.155194 5.824957 4.845571 2.127998 43 H 2.452359 6.816059 11.106183 6.150567 6.684068 44 H 8.043711 6.192471 6.756522 4.633350 3.130160 45 H 4.439005 8.714944 12.667341 7.041126 8.082598 46 H 4.898488 7.388279 10.112004 3.882923 5.893111 47 H 6.779920 10.859144 14.518440 8.493557 9.732792 48 H 7.108310 9.846425 12.367443 6.149149 8.028090 6 7 8 9 10 6 N 0.000000 7 N 5.130595 0.000000 8 N 6.980632 2.254748 0.000000 9 N 7.612670 10.699615 12.769883 0.000000 10 C 3.203692 2.980868 4.424124 10.335161 0.000000 11 C 2.491527 4.471245 5.864762 10.046491 1.558355 12 C 3.552034 2.430273 3.603374 10.355073 1.549004 13 C 4.652367 3.361870 4.203450 11.780936 1.536038 14 C 3.034622 5.407081 6.926122 10.128306 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509592 4.206075 4.390733 12.886530 2.574251 17 C 5.475978 3.643517 4.508996 12.168142 2.548477 18 C 1.379310 6.027467 7.803340 6.864805 4.411484 19 C 6.842468 5.100145 4.861001 14.184845 3.864185 20 C 6.815483 4.634048 4.966964 13.524316 3.842718 21 C 6.049901 2.199939 1.323682 12.302847 3.533973 22 C 2.314204 6.502494 7.985714 7.765993 4.791808 23 C 7.380759 5.253308 5.111297 14.450148 4.328392 24 C 2.458302 6.739481 8.670724 5.389313 5.516472 25 C 6.441047 1.321873 1.355381 11.804469 4.085039 26 C 3.736071 7.975140 9.822380 4.831795 6.819244 27 C 2.841592 6.462946 8.567577 4.832244 5.547703 28 C 4.873929 8.822143 10.749078 3.509357 7.912663 29 C 4.224175 7.476976 9.611303 3.509702 6.841965 30 C 5.069768 8.600945 10.653704 2.595168 7.923334 31 C 6.470883 9.732084 11.800483 1.160012 9.244862 32 H 3.327989 4.960924 5.978872 10.940287 2.140712 33 H 2.964846 2.720525 4.198850 9.370238 2.164795 34 H 3.992182 3.305066 3.917076 10.999634 2.197761 35 H 2.808728 5.334818 7.110637 9.347861 2.830129 36 H 4.068732 5.512469 6.830426 11.092204 2.771374 37 H 3.274950 6.411613 7.883670 10.194449 3.500355 38 H 3.769799 1.992221 4.082005 9.654103 1.934946 39 H 5.247358 3.538594 4.824857 11.464479 2.713654 40 H 7.577929 5.923274 5.389230 15.027878 4.725701 41 H 7.554950 5.217152 5.567852 13.930188 4.711450 42 H 6.376042 3.227751 2.152911 12.898978 3.925113 43 H 3.356780 7.350636 8.733176 7.730559 5.807946 44 H 7.162065 2.101104 2.150446 12.002988 4.923932 45 H 4.091008 8.431526 10.132262 5.633758 7.126292 46 H 2.472874 5.647837 7.818864 5.649815 4.745243 47 H 5.836526 9.803143 11.670665 3.492224 8.900452 48 H 4.856599 7.561620 9.750115 3.492463 7.155058 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910984 3.075250 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836903 4.492091 17 C 3.567527 3.638140 1.394850 3.628836 4.912951 18 C 3.672840 4.412557 5.890416 4.293331 2.217686 19 C 4.447603 4.387823 2.448954 4.860082 5.831905 20 C 4.745063 4.797678 2.438531 4.689777 6.168929 21 C 4.829894 2.528359 3.456518 6.032867 5.414467 22 C 3.915445 4.551724 6.182259 4.770521 2.436298 23 C 5.075603 5.073071 2.792453 5.193313 6.529551 24 C 4.941178 5.524704 7.021455 5.352920 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160096 6.704152 8.326892 6.588547 4.722483 27 C 5.226347 5.711743 7.009523 5.442736 4.126751 28 C 7.354069 7.817996 9.424764 7.674229 5.972524 29 C 6.587746 6.982241 8.278078 6.710636 5.511434 30 C 7.538602 7.939840 9.404336 7.728062 6.302939 31 C 8.919310 9.263538 10.706103 9.042068 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863066 4.224716 3.073239 35 H 2.167667 4.191979 3.541151 1.090550 2.755885 36 H 2.171105 4.245463 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726262 38 H 3.224551 2.424405 2.713396 3.781108 3.754940 39 H 3.755491 3.879915 2.130492 3.635167 4.939399 40 H 5.160321 5.068084 3.424301 5.640298 6.474508 41 H 5.626249 5.705575 3.422498 5.392879 7.024643 42 H 4.988223 2.864107 3.753016 6.272146 5.569770 43 H 4.950271 5.422301 7.181836 5.813744 3.495925 44 H 6.467463 4.458351 4.880811 7.254570 7.021088 45 H 6.338469 6.921619 8.607570 6.861576 4.845853 46 H 4.583642 5.064662 6.148584 4.728610 3.726980 47 H 8.289275 8.743624 10.415966 8.629971 6.865997 48 H 7.055004 7.381826 8.513946 7.065332 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630830 6.796948 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513230 4.145804 6.840016 4.232419 4.778895 22 C 6.655879 7.280915 1.367531 8.011357 8.551167 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900949 7.770101 1.475710 9.254438 9.142931 25 C 4.685393 4.171403 7.312122 5.296743 4.834338 26 C 9.124464 9.134623 2.509989 10.489718 10.501861 27 C 8.074386 7.529732 2.484105 9.380795 8.907815 28 C 10.313880 10.123487 3.780463 11.671809 11.503572 29 C 9.393251 8.695328 3.763726 10.681428 10.061745 30 C 10.435610 9.928695 4.269673 11.760273 11.305885 31 C 11.783384 11.148095 5.704805 13.093023 12.514812 32 H 2.751401 3.851858 4.310039 3.981756 4.822121 33 H 4.138311 4.472212 3.620784 5.461272 5.724146 34 H 2.923600 4.159667 4.700305 4.202385 5.157164 35 H 4.563398 3.834237 4.110424 5.585232 4.990116 36 H 3.374224 3.007341 5.356605 4.161305 3.855839 37 H 4.556249 4.632459 4.321524 5.524838 5.586081 38 H 3.997422 2.871703 4.913510 5.045309 4.186121 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163299 8.902257 3.399921 1.083116 42 H 3.414562 4.632645 7.091772 4.060825 5.146078 43 H 7.573214 8.317976 2.212404 8.918440 9.575405 44 H 5.569855 4.710409 8.037822 6.064802 5.264546 45 H 9.262243 9.535614 2.740299 10.628129 10.875713 46 H 7.297598 6.559047 2.673466 8.561831 7.928762 47 H 11.253143 11.158436 4.654718 12.618734 12.536240 48 H 9.718665 8.766104 4.630886 10.952984 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793281 8.844618 0.000000 24 C 7.844264 2.537823 9.783692 0.000000 25 C 2.091393 7.716401 5.337615 8.016536 0.000000 26 C 8.970017 3.031382 11.090903 1.400558 9.219895 27 C 7.913385 3.763508 9.722082 1.400302 7.723876 28 C 10.000706 4.411474 12.189544 2.421720 10.039180 29 C 9.061382 4.946470 10.952484 2.422072 8.679401 30 C 10.042788 5.207784 12.128149 2.794145 9.795031 31 C 11.274911 6.618956 13.399867 4.229301 10.875785 32 H 4.832794 4.220993 4.847025 5.694017 5.970494 33 H 3.238776 3.841967 6.110400 4.618980 3.884619 34 H 2.644441 4.520557 5.145935 5.959086 4.136297 35 H 6.343657 4.880910 5.734606 4.919107 6.513713 36 H 6.019740 5.791718 4.337021 6.413608 6.495819 37 H 6.910561 4.656826 5.955434 5.393380 7.551926 38 H 3.704338 5.656444 5.086935 5.589515 3.183996 39 H 4.594719 7.261957 3.369083 7.390196 4.181238 40 H 4.723386 8.516569 2.161418 9.974062 6.027763 41 H 5.582930 9.420945 2.144300 9.812210 5.307583 42 H 1.080323 6.936734 4.875460 8.215091 3.150750 43 H 7.627761 1.079889 9.814905 2.942621 8.521029 44 H 3.135670 8.553289 5.900993 8.606367 1.080418 45 H 9.185521 2.744354 11.344476 2.162237 9.660166 46 H 7.223551 4.025704 8.807931 2.146646 6.914839 47 H 10.900814 5.074527 13.184993 3.404342 11.001725 48 H 9.328807 5.884768 11.093792 3.405026 8.708936 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454079 1.435156 32 H 6.803711 6.149697 8.073704 7.528167 8.391182 33 H 5.758959 4.830380 6.833882 6.069120 6.967527 34 H 7.025207 6.364567 8.232636 7.674760 8.519431 35 H 6.212834 4.763139 7.164318 5.943729 7.049520 36 H 7.669933 6.423763 8.739154 7.662503 8.737048 37 H 6.492256 5.654947 7.606782 6.901563 7.786425 38 H 6.949011 5.179051 7.790945 6.255602 7.490770 39 H 8.783242 6.971788 9.664345 8.044711 9.337184 40 H 11.151317 10.207996 12.382143 11.535891 12.559315 41 H 11.193960 9.449621 12.122896 10.524915 11.819774 42 H 9.272502 8.450177 10.385343 9.655754 10.560091 43 H 2.929262 4.299320 4.257655 5.299981 5.282682 44 H 9.813508 8.163148 10.525526 8.999596 10.154503 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281992 3.310861 0.000000 34 H 9.883782 2.593223 1.778188 0.000000 35 H 8.298862 3.058447 4.284843 4.731613 0.000000 36 H 10.024782 2.492396 4.744206 4.530223 1.775857 37 H 9.105306 2.474202 4.898336 4.856635 1.774408 38 H 8.657885 4.034870 2.573320 3.479222 3.482199 39 H 10.487603 4.308069 4.508499 4.616915 3.521168 40 H 13.918783 4.511525 6.141416 4.677857 6.460477 41 H 12.965132 5.798271 6.571216 6.156887 5.546337 42 H 11.840431 4.756653 3.631757 2.540476 6.742613 43 H 6.622557 5.156265 4.672218 5.294772 5.939015 44 H 11.140111 6.907512 4.774929 5.187968 7.120482 45 H 4.583585 6.827923 6.013213 7.077875 6.644966 46 H 4.597191 5.590513 4.285553 5.829650 3.961853 47 H 2.675919 8.947392 7.748275 9.090542 8.164302 48 H 2.675821 8.060446 6.520007 8.177838 6.189132 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980636 4.816083 0.000000 39 H 3.154546 4.693007 2.392691 0.000000 40 H 4.968657 6.177931 6.022877 4.948371 0.000000 41 H 4.521345 6.287879 4.732910 2.493789 4.298143 42 H 6.245754 7.042996 4.521808 5.253130 4.320207 43 H 6.830250 5.623398 6.644929 8.319752 9.356402 44 H 7.183591 8.308028 3.707793 4.555671 6.826779 45 H 7.949627 6.654772 7.500727 9.294891 11.201952 46 H 5.632640 5.100890 4.220594 5.945021 9.441345 47 H 9.706935 8.492591 8.837148 10.725143 13.291798 48 H 7.933113 7.349420 6.311156 8.010016 11.864737 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464144 7.607848 0.000000 44 H 5.538049 4.166698 9.360904 0.000000 45 H 11.637431 9.366130 2.295036 10.335521 0.000000 46 H 8.426572 7.829606 4.766108 7.323990 4.295010 47 H 13.175874 11.238842 4.714306 11.498350 2.454712 48 H 10.460507 10.016723 6.315911 8.905932 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8565505037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8144359940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2714 42. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 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 0.000000579 -0.000003550 -0.000002345 2 9 0.000000396 -0.000002316 -0.000000393 3 9 -0.000000359 0.000002055 0.000000494 4 8 -0.000000275 0.000001699 0.000000633 5 7 0.000000237 -0.000000919 0.000003352 6 7 0.000000044 -0.000000437 -0.000001672 7 7 0.000000015 0.000000602 0.000004235 8 7 0.000000257 -0.000000776 0.000005802 9 7 -0.000000411 0.000001930 -0.000000582 10 6 -0.000000035 0.000000189 0.000000193 11 6 0.000000030 -0.000000410 -0.000001805 12 6 0.000000278 -0.000001344 0.000001546 13 6 -0.000000130 0.000000679 0.000000240 14 6 -0.000000279 0.000001179 -0.000003130 15 6 0.000000190 -0.000001235 -0.000001882 16 6 0.000000105 -0.000000583 -0.000000022 17 6 -0.000000423 0.000002458 0.000000619 18 6 0.000000239 -0.000001547 -0.000001835 19 6 0.000000034 -0.000000170 0.000000046 20 6 -0.000000497 0.000002943 0.000000706 21 6 0.000000385 -0.000001682 0.000004267 22 6 0.000000526 -0.000003306 -0.000002206 23 6 -0.000000271 0.000001615 0.000000413 24 6 0.000000120 -0.000000816 -0.000001588 25 6 0.000000002 0.000000606 0.000005686 26 6 0.000000258 -0.000001785 -0.000002060 27 6 -0.000000197 0.000000874 -0.000000861 28 6 0.000000126 -0.000001124 -0.000001736 29 6 -0.000000375 0.000001605 -0.000000639 30 6 -0.000000181 0.000000604 -0.000001066 31 6 -0.000000067 0.000001432 -0.000000908 32 1 0.000000203 -0.000001418 -0.000002201 33 1 0.000000300 -0.000001513 0.000001648 34 1 0.000000486 -0.000002611 0.000001111 35 1 -0.000000452 0.000002212 -0.000002772 36 1 -0.000000380 0.000001778 -0.000003099 37 1 -0.000000226 0.000000714 -0.000004521 38 1 -0.000000280 0.000001842 0.000001948 39 1 -0.000000599 0.000003461 0.000000828 40 1 0.000000206 -0.000001191 -0.000000174 41 1 -0.000000743 0.000004314 0.000000985 42 1 0.000000598 -0.000002907 0.000003829 43 1 0.000000734 -0.000004453 -0.000002380 44 1 -0.000000146 0.000001671 0.000006706 45 1 0.000000495 -0.000003112 -0.000002687 46 1 -0.000000298 0.000001656 -0.000000481 47 1 0.000000298 -0.000001860 -0.000002202 48 1 -0.000000519 0.000002948 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000037 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= -4.00D-11 DEPred=-6.47D-12 R= 6.19D+00 Trust test= 6.19D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.52386985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66057 0.33943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 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0.00000 0.00000 -0.75781 D7 1.35527 -0.00000 -0.00000 0.00000 0.00000 1.35527 D8 3.03749 -0.00000 -0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 0.00000 -1.02779 D11 1.05868 -0.00000 0.00000 -0.00000 0.00000 1.05868 D12 3.12169 -0.00000 0.00000 -0.00000 0.00000 3.12169 D13 1.97368 -0.00000 -0.00000 0.00000 -0.00000 1.97368 D14 -2.22303 -0.00000 -0.00000 -0.00000 -0.00000 -2.22303 D15 -0.16002 -0.00000 -0.00000 0.00000 -0.00000 -0.16002 D16 -0.01593 0.00000 -0.00000 0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02909 0.00000 0.00000 -0.00000 0.00000 -3.02909 D19 0.11910 -0.00000 0.00000 -0.00000 0.00000 0.11910 D20 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D21 -3.13782 -0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12640 -0.00000 -0.00000 -0.00000 -0.00000 -3.12640 D24 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D25 3.13558 -0.00000 -0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 -0.00000 0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 -0.00000 -0.00000 -0.00000 -0.00000 -0.92186 D31 1.25000 -0.00000 -0.00000 -0.00000 -0.00000 1.25000 D32 -2.98755 -0.00000 -0.00000 -0.00000 -0.00000 -2.98755 D33 -2.99269 -0.00000 -0.00000 -0.00000 -0.00000 -2.99269 D34 -0.82083 -0.00000 -0.00000 -0.00000 -0.00000 -0.82083 D35 1.22480 -0.00000 -0.00000 -0.00000 -0.00000 1.22480 D36 1.17418 -0.00000 -0.00000 -0.00000 -0.00000 1.17418 D37 -2.93714 0.00000 -0.00000 -0.00000 -0.00000 -2.93714 D38 -0.89151 -0.00000 -0.00000 -0.00000 -0.00000 -0.89151 D39 1.22985 0.00000 -0.00000 -0.00000 -0.00000 1.22985 D40 -0.85431 -0.00000 -0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96154 -0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 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D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 -0.00000 -0.00000 0.00000 -0.00000 0.00287 D80 -3.13721 -0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00671 0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 -0.00000 -0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00411 0.00000 -0.00000 0.00000 0.00000 0.00411 D89 -2.92615 -0.00000 -0.00000 0.00000 -0.00000 -2.92616 D90 0.21706 -0.00000 -0.00000 0.00000 -0.00000 0.21705 D91 0.23007 -0.00000 -0.00000 0.00000 -0.00000 0.23007 D92 -2.90991 -0.00000 -0.00000 -0.00000 -0.00000 -2.90991 D93 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 -0.00000 0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11927 -0.00000 -0.00000 -0.00000 -0.00000 -3.11927 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14013 D111 3.12353 -0.00000 0.00000 -0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.606840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700331 2.596322 2 9 0 -3.549651 -1.001956 1.765934 3 9 0 -6.991703 -0.957341 -1.399688 4 8 0 -0.814814 0.237146 -1.265062 5 7 0 -2.120078 2.019279 0.700887 6 7 0 1.556015 -1.052325 0.249758 7 7 0 -1.849501 2.725919 -0.421327 8 7 0 -3.659677 3.572217 0.623150 9 7 0 8.633961 0.988850 -1.670926 10 6 0 -1.514320 -0.222092 -0.134173 11 6 0 -0.878586 -1.580403 0.289270 12 6 0 -1.368037 0.817731 1.004589 13 6 0 -2.998792 -0.433060 -0.467713 14 6 0 -0.819072 -2.561702 -0.885877 15 6 0 0.489745 -1.407763 0.898005 16 6 0 -3.943010 -0.807249 0.486974 17 6 0 -3.470925 -0.246555 -1.766910 18 6 0 2.659366 -0.983877 1.074637 19 6 0 -5.286037 -0.989753 0.207550 20 6 0 -4.810023 -0.418984 -2.100404 21 6 0 -3.204817 2.529842 1.300417 22 6 0 2.418029 -1.299703 2.383129 23 6 0 -5.695242 -0.787686 -1.101114 24 6 0 3.954486 -0.573914 0.498169 25 6 0 -2.799875 3.644688 -0.422100 26 6 0 5.152634 -0.726773 1.207137 27 6 0 3.991127 -0.017023 -0.786111 28 6 0 6.358188 -0.324460 0.655373 29 6 0 5.191255 0.386794 -1.349498 30 6 0 6.380395 0.235412 -0.627532 31 6 0 7.626680 0.651802 -1.204650 32 1 0 -1.529853 -1.997155 1.062304 33 1 0 -0.314010 1.082027 1.108752 34 1 0 -1.736506 0.429532 1.952972 35 1 0 -0.160776 -2.178966 -1.666556 36 1 0 -1.815349 -2.714761 -1.307416 37 1 0 -0.436322 -3.526776 -0.545839 38 1 0 -1.013347 1.183813 -1.365625 39 1 0 -2.758276 0.035162 -2.532154 40 1 0 -5.982868 -1.277122 0.984420 41 1 0 -5.163869 -0.271766 -3.113449 42 1 0 -3.614335 2.120794 2.212597 43 1 0 3.102983 -1.306485 3.217966 44 1 0 -2.867301 4.390590 -1.200808 45 1 0 5.153033 -1.174257 2.194736 46 1 0 3.064939 0.097454 -1.336514 47 1 0 7.281098 -0.447621 1.210383 48 1 0 5.210995 0.819623 -2.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599525 4.266338 6.292764 0.000000 5 N 5.073857 3.507971 6.083207 2.957138 0.000000 6 N 2.560102 5.326270 8.705927 3.094873 4.811645 7 N 5.960404 4.644532 6.400456 2.824262 1.353484 8 N 7.159535 4.716049 5.975882 4.772975 2.188156 9 N 9.347886 12.814668 15.748733 9.487314 11.060589 10 C 3.850963 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106401 6.372674 2.392383 3.829940 12 C 3.663101 2.941147 6.368442 2.407167 1.449661 13 C 5.014999 2.369867 4.133616 2.419650 2.855124 14 C 3.920798 4.113511 6.398386 2.824421 5.019544 15 C 1.744963 4.151470 7.839281 3.014375 4.312151 16 C 5.234456 1.352176 3.588390 3.734435 3.370178 17 C 6.251626 3.613560 3.610532 2.746043 3.612315 18 C 2.534283 6.247408 9.963238 4.362913 5.657006 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400462 4.108158 2.353839 4.134006 4.585647 21 C 5.943267 3.578996 5.813046 4.189302 1.340436 22 C 1.715501 6.006895 10.147411 5.111015 5.868560 23 C 7.498077 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622500 11.116111 5.149079 6.608031 25 C 7.097800 5.190467 6.301251 4.032666 2.089301 26 C 4.705410 8.724549 12.423108 6.530799 7.790343 27 C 4.969006 8.021618 11.040073 4.836430 6.610939 28 C 6.079410 9.992878 13.521960 7.446840 8.796373 29 C 6.287235 9.382856 12.256985 6.008526 7.766897 30 C 6.759307 10.289100 13.447375 7.223398 8.786633 31 C 8.190310 11.682023 14.707974 8.451888 10.024987 32 H 2.775147 2.359047 6.080659 3.304544 4.075626 33 H 3.334025 3.904388 7.419089 2.568972 2.075253 34 H 3.346784 2.317679 6.385987 3.352949 2.059646 35 H 4.388139 4.965059 6.944433 2.535066 5.202779 36 H 4.787425 3.922625 5.467328 3.117149 5.151434 37 H 3.827400 4.627292 7.092536 3.850669 5.928582 38 H 5.212773 4.584440 6.350310 0.972474 2.488640 39 H 6.458879 4.491709 4.493266 2.328813 3.846632 40 H 6.949298 2.570413 2.608444 5.836262 5.086039 41 H 8.353304 5.191075 2.597685 4.752874 5.390984 42 H 5.823654 3.155196 5.824958 4.845571 2.127998 43 H 2.452359 6.816060 11.106183 6.150567 6.684068 44 H 8.043710 6.192472 6.756523 4.633349 3.130160 45 H 4.439005 8.714945 12.667341 7.041126 8.082599 46 H 4.898489 7.388281 10.112004 3.882924 5.893117 47 H 6.779920 10.859145 14.518440 8.493557 9.732794 48 H 7.108310 9.846427 12.367443 6.149150 8.028096 6 7 8 9 10 6 N 0.000000 7 N 5.130596 0.000000 8 N 6.980634 2.254749 0.000000 9 N 7.612670 10.699620 12.769890 0.000000 10 C 3.203693 2.980868 4.424124 10.335163 0.000000 11 C 2.491527 4.471245 5.864762 10.046491 1.558355 12 C 3.552036 2.430273 3.603374 10.355077 1.549004 13 C 4.652367 3.361870 4.203451 11.780938 1.536038 14 C 3.034621 5.407081 6.926122 10.128305 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509593 4.206076 4.390734 12.886532 2.574251 17 C 5.475979 3.643517 4.508995 12.168143 2.548477 18 C 1.379310 6.027468 7.803341 6.864805 4.411485 19 C 6.842468 5.100146 4.861002 14.184847 3.864185 20 C 6.815484 4.634048 4.966963 13.524317 3.842718 21 C 6.049903 2.199939 1.323682 12.302853 3.533973 22 C 2.314204 6.502493 7.985715 7.765993 4.791808 23 C 7.380759 5.253309 5.111298 14.450149 4.328392 24 C 2.458302 6.739483 8.670726 5.389313 5.516473 25 C 6.441048 1.321873 1.355381 11.804476 4.085038 26 C 3.736072 7.975141 9.822382 4.831795 6.819245 27 C 2.841592 6.462950 8.567582 4.832244 5.547704 28 C 4.873929 8.822145 10.749081 3.509357 7.912664 29 C 4.224175 7.476981 9.611309 3.509702 6.841966 30 C 5.069768 8.600950 10.653709 2.595168 7.923336 31 C 6.470883 9.732089 11.800489 1.160012 9.244864 32 H 3.327989 4.960924 5.978872 10.940287 2.140712 33 H 2.964848 2.720525 4.198850 9.370244 2.164795 34 H 3.992183 3.305066 3.917076 10.999639 2.197761 35 H 2.808727 5.334818 7.110637 9.347859 2.830129 36 H 4.068732 5.512469 6.830426 11.092202 2.771374 37 H 3.274949 6.411613 7.883670 10.194446 3.500355 38 H 3.769800 1.992221 4.082005 9.654106 1.934946 39 H 5.247358 3.538593 4.824855 11.464480 2.713655 40 H 7.577929 5.923275 5.389232 15.027879 4.725701 41 H 7.554950 5.217152 5.567851 13.930188 4.711450 42 H 6.376044 3.227751 2.152911 12.898984 3.925113 43 H 3.356780 7.350635 8.733177 7.730559 5.807946 44 H 7.162066 2.101104 2.150446 12.002994 4.923931 45 H 4.091008 8.431526 10.132263 5.633758 7.126292 46 H 2.472874 5.647842 7.818870 5.649816 4.745245 47 H 5.836526 9.803145 11.670668 3.492224 8.900453 48 H 4.856599 7.561626 9.750122 3.492463 7.155060 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836902 4.492091 17 C 3.567527 3.638139 1.394850 3.628836 4.912951 18 C 3.672840 4.412558 5.890416 4.293330 2.217686 19 C 4.447603 4.387824 2.448954 4.860080 5.831905 20 C 4.745064 4.797678 2.438531 4.689777 6.168929 21 C 4.829895 2.528359 3.456518 6.032867 5.414468 22 C 3.915445 4.551724 6.182259 4.770521 2.436298 23 C 5.075602 5.073071 2.792453 5.193312 6.529551 24 C 4.941178 5.524707 7.021456 5.352919 3.586028 25 C 5.612394 3.475239 4.082851 6.531305 6.171834 26 C 6.160096 6.704153 8.326893 6.588547 4.722483 27 C 5.226347 5.711747 7.009524 5.442734 4.126751 28 C 7.354069 7.817999 9.424765 7.674228 5.972524 29 C 6.587746 6.982245 8.278079 6.710634 5.511434 30 C 7.538602 7.939844 9.404337 7.728061 6.302939 31 C 8.919310 9.263542 10.706104 9.042066 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863066 4.224716 3.073239 35 H 2.167667 4.191979 3.541150 1.090550 2.755885 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726262 38 H 3.224551 2.424405 2.713396 3.781109 3.754940 39 H 3.755492 3.879915 2.130492 3.635168 4.939400 40 H 5.160320 5.068085 3.424301 5.640296 6.474508 41 H 5.626249 5.705575 3.422498 5.392879 7.024643 42 H 4.988223 2.864107 3.753016 6.272146 5.569771 43 H 4.950271 5.422301 7.181836 5.813744 3.495925 44 H 6.467463 4.458351 4.880811 7.254570 7.021087 45 H 6.338469 6.921620 8.607570 6.861576 4.845853 46 H 4.583642 5.064666 6.148585 4.728608 3.726980 47 H 8.289275 8.743626 10.415966 8.629971 6.865997 48 H 7.055003 7.381831 8.513948 7.065330 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796949 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145804 6.840018 4.232420 4.778895 22 C 6.655879 7.280916 1.367531 8.011357 8.551167 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900950 7.770102 1.475710 9.254439 9.142931 25 C 4.685394 4.171402 7.312123 5.296744 4.834338 26 C 9.124465 9.134624 2.509989 10.489718 10.501862 27 C 8.074388 7.529733 2.484105 9.380796 8.907815 28 C 10.313881 10.123487 3.780463 11.671810 11.503572 29 C 9.393252 8.695329 3.763726 10.681429 10.061745 30 C 10.435611 9.928696 4.269673 11.760274 11.305886 31 C 11.783385 11.148095 5.704806 13.093024 12.514813 32 H 2.751401 3.851859 4.310039 3.981756 4.822122 33 H 4.138311 4.472212 3.620785 5.461272 5.724146 34 H 2.923600 4.159667 4.700307 4.202385 5.157164 35 H 4.563397 3.834237 4.110423 5.585230 4.990116 36 H 3.374223 3.007342 5.356605 4.161304 3.855839 37 H 4.556248 4.632460 4.321524 5.524836 5.586081 38 H 3.997422 2.871703 4.913510 5.045310 4.186121 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163299 8.902257 3.399921 1.083116 42 H 3.414563 4.632644 7.091774 4.060826 5.146078 43 H 7.573214 8.317976 2.212404 8.918441 9.575405 44 H 5.569856 4.710409 8.037822 6.064804 5.264545 45 H 9.262243 9.535614 2.740299 10.628129 10.875714 46 H 7.297600 6.559048 2.673466 8.561832 7.928762 47 H 11.253144 11.158436 4.654718 12.618734 12.536240 48 H 9.718666 8.766105 4.630886 10.952986 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888692 0.000000 23 C 4.793282 8.844618 0.000000 24 C 7.844267 2.537823 9.783693 0.000000 25 C 2.091393 7.716401 5.337616 8.016539 0.000000 26 C 8.970019 3.031382 11.090904 1.400558 9.219897 27 C 7.913389 3.763508 9.722082 1.400302 7.723881 28 C 10.000710 4.411474 12.189545 2.421720 10.039183 29 C 9.061387 4.946470 10.952485 2.422072 8.679407 30 C 10.042793 5.207784 12.128150 2.794146 9.795036 31 C 11.274916 6.618957 13.399867 4.229301 10.875790 32 H 4.832794 4.220993 4.847026 5.694017 5.970494 33 H 3.238776 3.841967 6.110400 4.618983 3.884619 34 H 2.644441 4.520558 5.145935 5.959089 4.136297 35 H 6.343657 4.880910 5.734605 4.919106 6.513713 36 H 6.019740 5.791718 4.337020 6.413607 6.495819 37 H 6.910560 4.656826 5.955433 5.393379 7.551926 38 H 3.704338 5.656443 5.086936 5.589516 3.183996 39 H 4.594717 7.261957 3.369083 7.390197 4.181236 40 H 4.723387 8.516569 2.161418 9.974063 6.027765 41 H 5.582929 9.420945 2.144300 9.812210 5.307582 42 H 1.080323 6.936735 4.875460 8.215094 3.150750 43 H 7.627762 1.079889 9.814905 2.942621 8.521029 44 H 3.135670 8.553289 5.900993 8.606370 1.080418 45 H 9.185522 2.744354 11.344476 2.162237 9.660166 46 H 7.223556 4.025704 8.807932 2.146646 6.914844 47 H 10.900817 5.074527 13.184993 3.404342 11.001727 48 H 9.328813 5.884768 11.093793 3.405026 8.708943 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453944 2.454079 1.435156 32 H 6.803711 6.149697 8.073704 7.528167 8.391181 33 H 5.758961 4.830385 6.833885 6.069125 6.967532 34 H 7.025209 6.364571 8.232639 7.674764 8.519435 35 H 6.212834 4.763137 7.164317 5.943727 7.049519 36 H 7.669932 6.423761 8.739153 7.662501 8.737047 37 H 6.492255 5.654945 7.606780 6.901560 7.786422 38 H 6.949012 5.179054 7.790946 6.255604 7.490772 39 H 8.783243 6.971788 9.664346 8.044711 9.337184 40 H 11.151318 10.207996 12.382144 11.535893 12.559316 41 H 11.193960 9.449621 12.122896 10.524915 11.819774 42 H 9.272505 8.450181 10.385347 9.655760 10.560096 43 H 2.929262 4.299320 4.257655 5.299982 5.282683 44 H 9.813509 8.163152 10.525528 8.999601 10.154508 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.281997 3.310860 0.000000 34 H 9.883786 2.593222 1.778188 0.000000 35 H 8.298860 3.058447 4.284844 4.731613 0.000000 36 H 10.024780 2.492396 4.744206 4.530223 1.775857 37 H 9.105303 2.474202 4.898337 4.856635 1.774408 38 H 8.657887 4.034870 2.573320 3.479222 3.482200 39 H 10.487604 4.308070 4.508499 4.616915 3.521169 40 H 13.918785 4.511525 6.141416 4.677857 6.460476 41 H 12.965132 5.798272 6.571215 6.156887 5.546337 42 H 11.840437 4.756653 3.631757 2.540476 6.742613 43 H 6.622557 5.156265 4.672218 5.294773 5.939015 44 H 11.140116 6.907512 4.774929 5.187968 7.120482 45 H 4.583585 6.827923 6.013213 7.077876 6.644967 46 H 4.597191 5.590512 4.285558 5.829655 3.961850 47 H 2.675919 8.947392 7.748278 9.090545 8.164301 48 H 2.675822 8.060446 6.520013 8.177843 6.189129 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980637 4.816083 0.000000 39 H 3.154547 4.693008 2.392691 0.000000 40 H 4.968655 6.177929 6.022877 4.948371 0.000000 41 H 4.521346 6.287879 4.732910 2.493789 4.298143 42 H 6.245753 7.042996 4.521808 5.253129 4.320208 43 H 6.830250 5.623398 6.644928 8.319752 9.356403 44 H 7.183590 8.308028 3.707793 4.555669 6.826781 45 H 7.949627 6.654772 7.500727 9.294891 11.201952 46 H 5.632638 5.100887 4.220597 5.945021 9.441346 47 H 9.706935 8.492590 8.837149 10.725143 13.291798 48 H 7.933111 7.349416 6.311159 8.010016 11.864738 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464144 7.607849 0.000000 44 H 5.538048 4.166698 9.360904 0.000000 45 H 11.637431 9.366132 2.295036 10.335521 0.000000 46 H 8.426572 7.829611 4.766108 7.323995 4.295010 47 H 13.175874 11.238845 4.714306 11.498353 2.454712 48 H 10.460507 10.016730 6.315912 8.905939 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564299023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8143153956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3448 3027. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 1 cycles NFock= 1 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 0.000000584 -0.000003566 -0.000002359 2 9 0.000000407 -0.000002239 -0.000000380 3 9 -0.000000381 0.000002117 0.000000528 4 8 -0.000000315 0.000001622 0.000000599 5 7 0.000000204 -0.000000917 0.000003345 6 7 0.000000010 -0.000000356 -0.000001657 7 7 -0.000000111 0.000000461 0.000004144 8 7 0.000000322 -0.000000721 0.000005825 9 7 -0.000000428 0.000002115 -0.000000532 10 6 -0.000000014 0.000000200 0.000000220 11 6 0.000000025 -0.000000391 -0.000001797 12 6 0.000000296 -0.000001333 0.000001537 13 6 -0.000000124 0.000000644 0.000000233 14 6 -0.000000285 0.000001174 -0.000003125 15 6 0.000000206 -0.000001307 -0.000001902 16 6 0.000000121 -0.000000575 -0.000000016 17 6 -0.000000414 0.000002356 0.000000582 18 6 0.000000233 -0.000001565 -0.000001824 19 6 -0.000000000 -0.000000052 0.000000063 20 6 -0.000000481 0.000002889 0.000000691 21 6 0.000000449 -0.000001634 0.000004335 22 6 0.000000540 -0.000003356 -0.000002203 23 6 -0.000000263 0.000001614 0.000000421 24 6 0.000000138 -0.000000855 -0.000001613 25 6 0.000000030 0.000000632 0.000005680 26 6 0.000000290 -0.000001909 -0.000002128 27 6 -0.000000189 0.000000940 -0.000000842 28 6 0.000000136 -0.000001137 -0.000001809 29 6 -0.000000344 0.000001700 -0.000000571 30 6 -0.000000165 0.000000631 -0.000001059 31 6 -0.000000139 0.000001294 -0.000000894 32 1 0.000000197 -0.000001410 -0.000002199 33 1 0.000000307 -0.000001526 0.000001642 34 1 0.000000484 -0.000002600 0.000001119 35 1 -0.000000447 0.000002205 -0.000002776 36 1 -0.000000384 0.000001783 -0.000003099 37 1 -0.000000231 0.000000714 -0.000004519 38 1 -0.000000281 0.000001850 0.000001942 39 1 -0.000000588 0.000003409 0.000000815 40 1 0.000000203 -0.000001138 -0.000000159 41 1 -0.000000743 0.000004286 0.000000983 42 1 0.000000604 -0.000002888 0.000003842 43 1 0.000000738 -0.000004452 -0.000002384 44 1 -0.000000154 0.000001661 0.000006698 45 1 0.000000501 -0.000003179 -0.000002706 46 1 -0.000000308 0.000001684 -0.000000471 47 1 0.000000294 -0.000001883 -0.000002219 48 1 -0.000000528 0.000003008 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006698 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000140 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= 1.73D-11 DEPred=-1.61D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.92D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08300 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.44475258D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29796 0.70204 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 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 -0.00000 0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 -0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 -0.00000 0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 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Maximum Force 0.000001 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=-2.642895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700348 2.596317 2 9 0 -3.549647 -1.001947 1.765938 3 9 0 -6.991709 -0.957321 -1.399672 4 8 0 -0.814814 0.237133 -1.265070 5 7 0 -2.120065 2.019275 0.700879 6 7 0 1.556012 -1.052334 0.249756 7 7 0 -1.849488 2.725912 -0.421337 8 7 0 -3.659658 3.572219 0.623144 9 7 0 8.633950 0.988888 -1.670911 10 6 0 -1.514319 -0.222100 -0.134178 11 6 0 -0.878588 -1.580413 0.289266 12 6 0 -1.368027 0.817725 1.004582 13 6 0 -2.998793 -0.433062 -0.467713 14 6 0 -0.819077 -2.561713 -0.885880 15 6 0 0.489743 -1.407775 0.898001 16 6 0 -3.943010 -0.807243 0.486979 17 6 0 -3.470929 -0.246560 -1.766909 18 6 0 2.659363 -0.983886 1.074636 19 6 0 -5.286038 -0.989739 0.207560 20 6 0 -4.810028 -0.418981 -2.100397 21 6 0 -3.204800 2.529843 1.300411 22 6 0 2.418026 -1.299717 2.383127 23 6 0 -5.695246 -0.787673 -1.101103 24 6 0 3.954482 -0.573917 0.498169 25 6 0 -2.799859 3.644685 -0.422109 26 6 0 5.152630 -0.726771 1.207139 27 6 0 3.991121 -0.017022 -0.786109 28 6 0 6.358182 -0.324448 0.655378 29 6 0 5.191248 0.386804 -1.349493 30 6 0 6.380388 0.235428 -0.627525 31 6 0 7.626671 0.651829 -1.204639 32 1 0 -1.529857 -1.997162 1.062301 33 1 0 -0.313999 1.082017 1.108740 34 1 0 -1.736495 0.429529 1.952966 35 1 0 -0.160779 -2.178979 -1.666558 36 1 0 -1.815354 -2.714767 -1.307420 37 1 0 -0.436331 -3.526788 -0.545841 38 1 0 -1.013343 1.183800 -1.365635 39 1 0 -2.758280 0.035151 -2.532156 40 1 0 -5.982868 -1.277100 0.984434 41 1 0 -5.163877 -0.271764 -3.113442 42 1 0 -3.614317 2.120799 2.212593 43 1 0 3.102980 -1.306500 3.217964 44 1 0 -2.867284 4.390586 -1.200818 45 1 0 5.153030 -1.174257 2.194737 46 1 0 3.064934 0.097450 -1.336514 47 1 0 7.281091 -0.447604 1.210389 48 1 0 5.210986 0.819636 -2.343205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599528 4.266338 6.292764 0.000000 5 N 5.073859 3.507967 6.083203 2.957138 0.000000 6 N 2.560102 5.326266 8.705928 3.094872 4.811636 7 N 5.960408 4.644529 6.400452 2.824263 1.353484 8 N 7.159536 4.716044 5.975875 4.772975 2.188156 9 N 9.347886 12.814655 15.748731 9.487306 11.060557 10 C 3.850964 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106403 6.372676 2.392383 3.829940 12 C 3.663103 2.941145 6.368440 2.407167 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855123 14 C 3.920797 4.113518 6.398394 2.824418 5.019544 15 C 1.744963 4.151468 7.839282 3.014377 4.312149 16 C 5.234454 1.352176 3.588390 3.734435 3.370175 17 C 6.251626 3.613560 3.610532 2.746042 3.612315 18 C 2.534283 6.247402 9.963238 4.362913 5.656996 19 C 6.542916 2.333184 2.343834 4.864741 4.395556 20 C 7.400461 4.108158 2.353839 4.134005 4.585645 21 C 5.943267 3.578991 5.813041 4.189302 1.340436 22 C 1.715501 6.006889 10.147409 5.111017 5.868555 23 C 7.498075 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622493 11.116110 5.149077 6.608014 25 C 7.097803 5.190464 6.301246 4.032666 2.089301 26 C 4.705411 8.724541 12.423107 6.530797 7.790325 27 C 4.969006 8.021609 11.040072 4.836425 6.610918 28 C 6.079410 9.992869 13.521958 7.446835 8.796350 29 C 6.287235 9.382846 12.256984 6.008520 7.766871 30 C 6.759307 10.289090 13.447373 7.223392 8.786607 31 C 8.190310 11.682012 14.707972 8.451881 10.024957 32 H 2.775147 2.359050 6.080659 3.304544 4.075627 33 H 3.334029 3.904387 7.419087 2.568973 2.075254 34 H 3.346783 2.317676 6.385986 3.352949 2.059646 35 H 4.388137 4.965065 6.944443 2.535064 5.202778 36 H 4.787425 3.922634 5.467337 3.117145 5.151434 37 H 3.827398 4.627298 7.092543 3.850667 5.928582 38 H 5.212777 4.584438 6.350308 0.972474 2.488640 39 H 6.458880 4.491709 4.493266 2.328813 3.846633 40 H 6.949295 2.570413 2.608444 5.836262 5.086034 41 H 8.353304 5.191075 2.597685 4.752874 5.390983 42 H 5.823653 3.155190 5.824951 4.845571 2.127998 43 H 2.452359 6.816053 11.106180 6.150569 6.684062 44 H 8.043714 6.192469 6.756518 4.633350 3.130160 45 H 4.439005 8.714938 12.667341 7.041125 8.082584 46 H 4.898488 7.388272 10.112003 3.882919 5.893097 47 H 6.779920 10.859136 14.518439 8.493553 9.732771 48 H 7.108310 9.846417 12.367442 6.149142 8.028069 6 7 8 9 10 6 N 0.000000 7 N 5.130589 0.000000 8 N 6.980625 2.254748 0.000000 9 N 7.612670 10.699586 12.769850 0.000000 10 C 3.203689 2.980868 4.424124 10.335153 0.000000 11 C 2.491527 4.471246 5.864762 10.046491 1.558355 12 C 3.552026 2.430273 3.603374 10.355052 1.549004 13 C 4.652366 3.361870 4.203450 11.780930 1.536038 14 C 3.034624 5.407081 6.926122 10.128314 2.553861 15 C 1.297494 4.929506 6.487944 8.869690 2.547054 16 C 5.509590 4.206074 4.390731 12.886523 2.574251 17 C 5.475979 3.643518 4.508996 12.168140 2.548477 18 C 1.379310 6.027460 7.803330 6.864805 4.411481 19 C 6.842467 5.100142 4.860996 14.184840 3.864185 20 C 6.815484 4.634048 4.966962 13.524315 3.842718 21 C 6.049893 2.199939 1.323682 12.302817 3.533973 22 C 2.314204 6.502491 7.985708 7.765993 4.791807 23 C 7.380760 5.253306 5.111293 14.450145 4.328392 24 C 2.458302 6.739468 8.670708 5.389313 5.516467 25 C 6.441040 1.321873 1.355381 11.804437 4.085039 26 C 3.736072 7.975124 9.822361 4.831795 6.819239 27 C 2.841591 6.462930 8.567559 4.832244 5.547697 28 C 4.873929 8.822123 10.749054 3.509357 7.912657 29 C 4.224175 7.476956 9.611280 3.509702 6.841957 30 C 5.069769 8.600923 10.653678 2.595168 7.923327 31 C 6.470884 9.732059 11.800453 1.160012 9.244854 32 H 3.327990 4.960925 5.978873 10.940288 2.140712 33 H 2.964836 2.720525 4.198850 9.370214 2.164795 34 H 3.992173 3.305066 3.917076 10.999613 2.197761 35 H 2.808729 5.334817 7.110638 9.347868 2.830130 36 H 4.068734 5.512468 6.830427 11.092211 2.771373 37 H 3.274955 6.411612 7.883671 10.194464 3.500355 38 H 3.769797 1.992222 4.082005 9.654090 1.934946 39 H 5.247359 3.538596 4.824858 11.464478 2.713654 40 H 7.577928 5.923271 5.389224 15.027872 4.725701 41 H 7.554952 5.217151 5.567850 13.930189 4.711450 42 H 6.376034 3.227751 2.152911 12.898948 3.925112 43 H 3.356780 7.350632 8.733170 7.730558 5.807945 44 H 7.162059 2.101104 2.150446 12.002954 4.923932 45 H 4.091009 8.431513 10.132245 5.633758 7.126288 46 H 2.472873 5.647823 7.818850 5.649816 4.745237 47 H 5.836527 9.803123 11.670639 3.492224 8.900447 48 H 4.856599 7.561598 9.750090 3.492463 7.155050 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910984 3.075252 0.000000 15 C 1.507546 2.900952 3.871062 2.495359 0.000000 16 C 3.166632 3.088522 1.393913 3.836908 4.492091 17 C 3.567527 3.638140 1.394850 3.628838 4.912951 18 C 3.672840 4.412548 5.890414 4.293333 2.217686 19 C 4.447605 4.387822 2.448954 4.860088 5.831905 20 C 4.745064 4.797678 2.438531 4.689781 6.168929 21 C 4.829894 2.528359 3.456517 6.032867 5.414465 22 C 3.915445 4.551719 6.182257 4.770522 2.436298 23 C 5.075604 5.073070 2.792453 5.193319 6.529551 24 C 4.941178 5.524692 7.021452 5.352923 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171833 26 C 6.160097 6.704138 8.326889 6.588553 4.722483 27 C 5.226346 5.711729 7.009519 5.442739 4.126751 28 C 7.354069 7.817980 9.424760 7.674235 5.972524 29 C 6.587746 6.982224 8.278073 6.710641 5.511433 30 C 7.538602 7.939822 9.404331 7.728068 6.302939 31 C 8.919310 9.263518 10.706098 9.042075 7.720026 32 H 1.093349 2.820126 2.635360 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184541 2.624782 34 H 2.746592 1.088989 2.863066 4.224717 3.073235 35 H 2.167667 4.191978 3.541155 1.090550 2.755885 36 H 2.171105 4.245463 2.704036 1.092561 3.447548 37 H 2.163648 4.706024 4.017891 1.092471 2.726263 38 H 3.224550 2.424405 2.713395 3.781106 3.754941 39 H 3.755491 3.879915 2.130492 3.635166 4.939400 40 H 5.160322 5.068082 3.424301 5.640305 6.474507 41 H 5.626250 5.705575 3.422498 5.392883 7.024644 42 H 4.988223 2.864107 3.753015 6.272146 5.569767 43 H 4.950271 5.422296 7.181834 5.813745 3.495925 44 H 6.467463 4.458351 4.880811 7.254570 7.021087 45 H 6.338470 6.921607 8.607567 6.861581 4.845853 46 H 4.583640 5.064649 6.148580 4.728611 3.726979 47 H 8.289276 8.743607 10.415961 8.629979 6.865998 48 H 7.055002 7.381809 8.513941 7.065336 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630827 6.796948 0.000000 19 C 1.383874 2.783068 7.992575 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513227 4.145804 6.840006 4.232414 4.778893 22 C 6.655876 7.280915 1.367531 8.011353 8.551167 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900945 7.770100 1.475710 9.254435 9.142931 25 C 4.685391 4.171403 7.312114 5.296740 4.834337 26 C 9.124460 9.134623 2.509989 10.489714 10.501861 27 C 8.074381 7.529731 2.484105 9.380791 8.907814 28 C 10.313874 10.123486 3.780463 11.671805 11.503572 29 C 9.393245 8.695326 3.763726 10.681424 10.061744 30 C 10.435604 9.928693 4.269673 11.760268 11.305884 31 C 11.783377 11.148093 5.704806 13.093018 12.514812 32 H 2.751402 3.851856 4.310040 3.981757 4.822120 33 H 4.138310 4.472213 3.620773 5.461271 5.724146 34 H 2.923599 4.159667 4.700295 4.202383 5.157163 35 H 4.563404 3.834242 4.110425 5.585239 4.990124 36 H 3.374231 3.007342 5.356607 4.161314 3.855842 37 H 4.556253 4.632460 4.321530 5.524843 5.586084 38 H 3.997421 2.871702 4.913508 5.045308 4.186120 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647674 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414558 4.632643 7.091761 4.060819 5.146076 43 H 7.573210 8.317975 2.212404 8.918436 9.575404 44 H 5.569853 4.710410 8.037814 6.064800 5.264545 45 H 9.262239 9.535613 2.740299 10.628126 10.875714 46 H 7.297593 6.559046 2.673466 8.561827 7.928761 47 H 11.253138 11.158435 4.654718 12.618729 12.536240 48 H 9.718658 8.766102 4.630886 10.952980 10.100191 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793277 8.844616 0.000000 24 C 7.844249 2.537823 9.783691 0.000000 25 C 2.091393 7.716397 5.337612 8.016522 0.000000 26 C 8.969999 3.031382 11.090902 1.400558 9.219878 27 C 7.913367 3.763508 9.722080 1.400302 7.723859 28 C 10.000684 4.411474 12.189542 2.421720 10.039158 29 C 9.061360 4.946470 10.952482 2.422072 8.679379 30 C 10.042764 5.207784 12.128147 2.794145 9.795007 31 C 11.274883 6.618956 13.399864 4.229301 10.875756 32 H 4.832795 4.220994 4.847025 5.694017 5.970495 33 H 3.238776 3.841963 6.110399 4.618965 3.884619 34 H 2.644441 4.520550 5.145934 5.959073 4.136297 35 H 6.343657 4.880910 5.734614 4.919109 6.513713 36 H 6.019741 5.791719 4.337029 6.413611 6.495818 37 H 6.910561 4.656828 5.955439 5.393389 7.551927 38 H 3.704338 5.656445 5.086934 5.589510 3.183996 39 H 4.594719 7.261957 3.369083 7.390197 4.181240 40 H 4.723380 8.516565 2.161418 9.974058 6.027759 41 H 5.582928 9.420945 2.144300 9.812212 5.307582 42 H 1.080323 6.936727 4.875455 8.215075 3.150750 43 H 7.627754 1.079889 9.814902 2.942621 8.521025 44 H 3.135670 8.553286 5.900990 8.606354 1.080418 45 H 9.185505 2.744354 11.344474 2.162237 9.660151 46 H 7.223536 4.025704 8.807929 2.146646 6.914825 47 H 10.900790 5.074526 13.184991 3.404342 11.001701 48 H 9.328784 5.884768 11.093790 3.405026 8.708912 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149696 8.073705 7.528167 8.391182 33 H 5.758943 4.830362 6.833863 6.069100 6.967506 34 H 7.025193 6.364553 8.232619 7.674743 8.519413 35 H 6.212838 4.763142 7.164323 5.943733 7.049526 36 H 7.669938 6.423765 8.739159 7.662506 8.737053 37 H 6.492266 5.654955 7.606794 6.901573 7.786437 38 H 6.949005 5.179043 7.790937 6.255591 7.490760 39 H 8.783243 6.971788 9.664345 8.044710 9.337183 40 H 11.151313 10.207991 12.382138 11.535886 12.559310 41 H 11.193961 9.449623 12.122897 10.524916 11.819775 42 H 9.272484 8.450159 10.385321 9.655733 10.560068 43 H 2.929261 4.299320 4.257654 5.299981 5.282682 44 H 9.813491 8.163131 10.525503 8.999573 10.154478 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281970 3.310863 0.000000 34 H 9.883763 2.593225 1.778188 0.000000 35 H 8.298868 3.058448 4.284840 4.731612 0.000000 36 H 10.024788 2.492397 4.744204 4.530225 1.775857 37 H 9.105320 2.474201 4.898336 4.856635 1.774408 38 H 8.657873 4.034870 2.573320 3.479222 3.482198 39 H 10.487602 4.308067 4.508500 4.616915 3.521171 40 H 13.918777 4.511526 6.141414 4.677855 6.460485 41 H 12.965133 5.798270 6.571215 6.156887 5.546345 42 H 11.840404 4.756653 3.631757 2.540476 6.742613 43 H 6.622556 5.156265 4.672214 5.294765 5.939015 44 H 11.140081 6.907513 4.774929 5.187968 7.120482 45 H 4.583585 6.827925 6.013199 7.077862 6.644970 46 H 4.597192 5.590511 4.285537 5.829638 3.961854 47 H 2.675919 8.947394 7.748256 9.090525 8.164308 48 H 2.675822 8.060445 6.519987 8.177821 6.189136 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980633 4.816082 0.000000 39 H 3.154542 4.693006 2.392691 0.000000 40 H 4.968667 6.177937 6.022875 4.948371 0.000000 41 H 4.521348 6.287881 4.732909 2.493790 4.298143 42 H 6.245756 7.042996 4.521808 5.253130 4.320200 43 H 6.830251 5.623400 6.644930 8.319753 9.356397 44 H 7.183590 8.308028 3.707794 4.555673 6.826775 45 H 7.949632 6.654782 7.500722 9.294892 11.201948 46 H 5.632640 5.100895 4.220586 5.945020 9.441341 47 H 9.706942 8.492604 8.837139 10.725143 13.291792 48 H 7.933115 7.349429 6.311144 8.010014 11.864732 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464144 7.607840 0.000000 44 H 5.538048 4.166697 9.360901 0.000000 45 H 11.637432 9.366113 2.295035 10.335506 0.000000 46 H 8.426573 7.829591 4.766109 7.323976 4.295010 47 H 13.175875 11.238818 4.714305 11.498327 2.454712 48 H 10.460508 10.016701 6.315912 8.905907 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627090 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8571220763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8150075547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2499 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1462 490. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000603 -0.000003561 -0.000002348 2 9 0.000000422 -0.000002330 -0.000000353 3 9 -0.000000356 0.000002034 0.000000482 4 8 -0.000000319 0.000001749 0.000000625 5 7 0.000000195 -0.000000811 0.000003377 6 7 0.000000053 -0.000000446 -0.000001672 7 7 0.000000038 0.000000600 0.000004225 8 7 0.000000214 -0.000000766 0.000005843 9 7 -0.000000354 0.000001892 -0.000000616 10 6 -0.000000015 0.000000161 0.000000174 11 6 0.000000035 -0.000000422 -0.000001835 12 6 0.000000242 -0.000001362 0.000001554 13 6 -0.000000087 0.000000690 0.000000295 14 6 -0.000000285 0.000001199 -0.000003103 15 6 0.000000121 -0.000001214 -0.000001869 16 6 0.000000076 -0.000000573 -0.000000107 17 6 -0.000000410 0.000002471 0.000000633 18 6 0.000000310 -0.000001517 -0.000001802 19 6 0.000000007 -0.000000177 0.000000019 20 6 -0.000000525 0.000002936 0.000000702 21 6 0.000000385 -0.000001732 0.000004265 22 6 0.000000523 -0.000003291 -0.000002249 23 6 -0.000000250 0.000001610 0.000000450 24 6 0.000000094 -0.000000831 -0.000001590 25 6 0.000000064 0.000000575 0.000005656 26 6 0.000000197 -0.000001770 -0.000002090 27 6 -0.000000173 0.000000856 -0.000000788 28 6 0.000000174 -0.000001112 -0.000001812 29 6 -0.000000316 0.000001642 -0.000000635 30 6 -0.000000184 0.000000587 -0.000001054 31 6 -0.000000195 0.000001446 -0.000000850 32 1 0.000000203 -0.000001433 -0.000002195 33 1 0.000000290 -0.000001508 0.000001631 34 1 0.000000497 -0.000002598 0.000001116 35 1 -0.000000463 0.000002208 -0.000002765 36 1 -0.000000390 0.000001773 -0.000003107 37 1 -0.000000223 0.000000707 -0.000004519 38 1 -0.000000256 0.000001827 0.000001943 39 1 -0.000000595 0.000003462 0.000000817 40 1 0.000000217 -0.000001190 -0.000000181 41 1 -0.000000732 0.000004305 0.000000983 42 1 0.000000607 -0.000002906 0.000003827 43 1 0.000000730 -0.000004473 -0.000002370 44 1 -0.000000152 0.000001670 0.000006700 45 1 0.000000506 -0.000003131 -0.000002689 46 1 -0.000000302 0.000001685 -0.000000481 47 1 0.000000292 -0.000001887 -0.000002223 48 1 -0.000000513 0.000002953 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000039 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= -5.64D-11 DEPred=-2.64D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.53186498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87099 0.12901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.273083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700340 2.596319 2 9 0 -3.549649 -1.001951 1.765937 3 9 0 -6.991706 -0.957334 -1.399680 4 8 0 -0.814814 0.237140 -1.265066 5 7 0 -2.120072 2.019278 0.700883 6 7 0 1.556014 -1.052328 0.249757 7 7 0 -1.849495 2.725916 -0.421333 8 7 0 -3.659668 3.572219 0.623147 9 7 0 8.633956 0.988867 -1.670919 10 6 0 -1.514320 -0.222095 -0.134176 11 6 0 -0.878587 -1.580407 0.289268 12 6 0 -1.368032 0.817729 1.004585 13 6 0 -2.998793 -0.433061 -0.467713 14 6 0 -0.819075 -2.561707 -0.885879 15 6 0 0.489744 -1.407768 0.898003 16 6 0 -3.943010 -0.807246 0.486977 17 6 0 -3.470927 -0.246558 -1.766910 18 6 0 2.659365 -0.983881 1.074637 19 6 0 -5.286038 -0.989747 0.207555 20 6 0 -4.810026 -0.418984 -2.100400 21 6 0 -3.204809 2.529843 1.300414 22 6 0 2.418028 -1.299711 2.383128 23 6 0 -5.695244 -0.787682 -1.101109 24 6 0 3.954484 -0.573915 0.498169 25 6 0 -2.799868 3.644687 -0.422105 26 6 0 5.152633 -0.726774 1.207137 27 6 0 3.991124 -0.017021 -0.786110 28 6 0 6.358186 -0.324456 0.655375 29 6 0 5.191252 0.386801 -1.349494 30 6 0 6.380392 0.235420 -0.627528 31 6 0 7.626676 0.651814 -1.204645 32 1 0 -1.529854 -1.997157 1.062302 33 1 0 -0.314005 1.082024 1.108745 34 1 0 -1.736500 0.429532 1.952969 35 1 0 -0.160778 -2.178972 -1.666557 36 1 0 -1.815352 -2.714764 -1.307417 37 1 0 -0.436326 -3.526781 -0.545839 38 1 0 -1.013345 1.183807 -1.365630 39 1 0 -2.758279 0.035156 -2.532156 40 1 0 -5.982868 -1.277113 0.984427 41 1 0 -5.163873 -0.271767 -3.113445 42 1 0 -3.614326 2.120798 2.212595 43 1 0 3.102982 -1.306494 3.217965 44 1 0 -2.867294 4.390588 -1.200814 45 1 0 5.153032 -1.174260 2.194736 46 1 0 3.064937 0.097455 -1.336513 47 1 0 7.281095 -0.447616 1.210385 48 1 0 5.210991 0.819632 -2.343206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755884 4.676630 0.000000 4 O 4.599527 4.266338 6.292764 0.000000 5 N 5.073859 3.507969 6.083206 2.957138 0.000000 6 N 2.560102 5.326268 8.705927 3.094874 4.811640 7 N 5.960408 4.644530 6.400455 2.824262 1.353484 8 N 7.159537 4.716047 5.975881 4.772975 2.188156 9 N 9.347886 12.814662 15.748733 9.487311 11.060575 10 C 3.850964 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106402 6.372675 2.392384 3.829940 12 C 3.663104 2.941146 6.368441 2.407167 1.449661 13 C 5.014999 2.369867 4.133616 2.419649 2.855124 14 C 3.920797 4.113514 6.398388 2.824420 5.019544 15 C 1.744963 4.151469 7.839281 3.014376 4.312150 16 C 5.234455 1.352176 3.588390 3.734435 3.370177 17 C 6.251626 3.613560 3.610532 2.746042 3.612315 18 C 2.534283 6.247405 9.963238 4.362914 5.657002 19 C 6.542918 2.333184 2.343834 4.864741 4.395559 20 C 7.400462 4.108158 2.353839 4.134005 4.585647 21 C 5.943268 3.578993 5.813045 4.189302 1.340436 22 C 1.715501 6.006892 10.147410 5.111017 5.868559 23 C 7.498076 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622497 11.116110 5.149079 6.608024 25 C 7.097803 5.190466 6.301250 4.032666 2.089301 26 C 4.705410 8.724545 12.423108 6.530799 7.790336 27 C 4.969006 8.021614 11.040073 4.836429 6.610929 28 C 6.079410 9.992874 13.521959 7.446839 8.796364 29 C 6.287235 9.382851 12.256985 6.008524 7.766884 30 C 6.759307 10.289095 13.447375 7.223396 8.786622 31 C 8.190310 11.682018 14.707974 8.451886 10.024974 32 H 2.775147 2.359048 6.080659 3.304544 4.075627 33 H 3.334029 3.904388 7.419088 2.568972 2.075253 34 H 3.346785 2.317678 6.385988 3.352949 2.059646 35 H 4.388138 4.965062 6.944436 2.535065 5.202778 36 H 4.787424 3.922629 5.467331 3.117147 5.151434 37 H 3.827398 4.627295 7.092538 3.850668 5.928582 38 H 5.212776 4.584439 6.350310 0.972474 2.488641 39 H 6.458880 4.491709 4.493266 2.328813 3.846633 40 H 6.949297 2.570413 2.608444 5.836262 5.086037 41 H 8.353304 5.191075 2.597685 4.752874 5.390984 42 H 5.823654 3.155193 5.824957 4.845571 2.127998 43 H 2.452359 6.816057 11.106182 6.150569 6.684067 44 H 8.043713 6.192470 6.756522 4.633350 3.130160 45 H 4.439005 8.714942 12.667341 7.041127 8.082594 46 H 4.898488 7.388277 10.112004 3.882922 5.893106 47 H 6.779920 10.859141 14.518440 8.493556 9.732785 48 H 7.108310 9.846422 12.367443 6.149147 8.028083 6 7 8 9 10 6 N 0.000000 7 N 5.130593 0.000000 8 N 6.980630 2.254749 0.000000 9 N 7.612670 10.699606 12.769872 0.000000 10 C 3.203691 2.980868 4.424124 10.335159 0.000000 11 C 2.491527 4.471245 5.864762 10.046491 1.558355 12 C 3.552031 2.430273 3.603374 10.355066 1.549004 13 C 4.652367 3.361871 4.203451 11.780935 1.536038 14 C 3.034623 5.407081 6.926122 10.128310 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509592 4.206075 4.390733 12.886528 2.574251 17 C 5.475979 3.643518 4.508997 12.168143 2.548477 18 C 1.379310 6.027465 7.803337 6.864805 4.411483 19 C 6.842467 5.100145 4.861001 14.184844 3.864185 20 C 6.815484 4.634049 4.966965 13.524317 3.842718 21 C 6.049898 2.199939 1.323682 12.302837 3.533974 22 C 2.314204 6.502494 7.985713 7.765993 4.791808 23 C 7.380759 5.253308 5.111297 14.450148 4.328392 24 C 2.458302 6.739477 8.670718 5.389313 5.516471 25 C 6.441044 1.321873 1.355381 11.804459 4.085039 26 C 3.736072 7.975135 9.822374 4.831795 6.819243 27 C 2.841592 6.462941 8.567571 4.832245 5.547701 28 C 4.873929 8.822137 10.749070 3.509357 7.912661 29 C 4.224175 7.476970 9.611295 3.509702 6.841962 30 C 5.069769 8.600938 10.653695 2.595168 7.923332 31 C 6.470884 9.732076 11.800473 1.160012 9.244860 32 H 3.327989 4.960924 5.978872 10.940287 2.140712 33 H 2.964842 2.720524 4.198850 9.370230 2.164795 34 H 3.992178 3.305066 3.917076 10.999627 2.197761 35 H 2.808729 5.334818 7.110638 9.347864 2.830130 36 H 4.068733 5.512469 6.830427 11.092207 2.771374 37 H 3.274952 6.411613 7.883671 10.194455 3.500355 38 H 3.769799 1.992221 4.082006 9.654099 1.934946 39 H 5.247359 3.538595 4.824858 11.464480 2.713654 40 H 7.577928 5.923273 5.389230 15.027876 4.725701 41 H 7.554951 5.217153 5.567853 13.930190 4.711450 42 H 6.376039 3.227751 2.152911 12.898968 3.925113 43 H 3.356780 7.350636 8.733176 7.730559 5.807946 44 H 7.162063 2.101104 2.150446 12.002977 4.923932 45 H 4.091008 8.431522 10.132257 5.633758 7.126291 46 H 2.472873 5.647832 7.818859 5.649816 4.745242 47 H 5.836527 9.803137 11.670656 3.492224 8.900451 48 H 4.856599 7.561612 9.750106 3.492464 7.155055 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900954 3.871062 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836904 4.492091 17 C 3.567527 3.638140 1.394850 3.628836 4.912951 18 C 3.672840 4.412554 5.890415 4.293332 2.217686 19 C 4.447603 4.387823 2.448954 4.860083 5.831905 20 C 4.745063 4.797678 2.438531 4.689778 6.168929 21 C 4.829895 2.528359 3.456518 6.032867 5.414466 22 C 3.915445 4.551723 6.182258 4.770521 2.436298 23 C 5.075603 5.073071 2.792453 5.193314 6.529551 24 C 4.941178 5.524700 7.021454 5.352921 3.586028 25 C 5.612395 3.475239 4.082852 6.531305 6.171834 26 C 6.160096 6.704147 8.326892 6.588549 4.722483 27 C 5.226347 5.711738 7.009522 5.442738 4.126751 28 C 7.354069 7.817991 9.424763 7.674231 5.972524 29 C 6.587746 6.982235 8.278076 6.710638 5.511434 30 C 7.538602 7.939834 9.404335 7.728065 6.302939 31 C 8.919310 9.263531 10.706102 9.042071 7.720026 32 H 1.093349 2.820125 2.635360 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184542 2.624783 34 H 2.746592 1.088989 2.863067 4.224717 3.073237 35 H 2.167667 4.191978 3.541152 1.090550 2.755885 36 H 2.171105 4.245464 2.704035 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726262 38 H 3.224551 2.424405 2.713396 3.781108 3.754940 39 H 3.755491 3.879915 2.130492 3.635166 4.939400 40 H 5.160321 5.068084 3.424301 5.640300 6.474507 41 H 5.626249 5.705575 3.422498 5.392880 7.024643 42 H 4.988223 2.864107 3.753016 6.272146 5.569769 43 H 4.950271 5.422301 7.181835 5.813744 3.495925 44 H 6.467463 4.458351 4.880811 7.254570 7.021088 45 H 6.338469 6.921615 8.607569 6.861578 4.845853 46 H 4.583641 5.064657 6.148583 4.728611 3.726979 47 H 8.289276 8.743618 10.415965 8.629974 6.865998 48 H 7.055003 7.381820 8.513945 7.065334 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630829 6.796949 0.000000 19 C 1.383874 2.783068 7.992577 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513230 4.145805 6.840013 4.232418 4.778895 22 C 6.655878 7.280916 1.367531 8.011355 8.551167 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900948 7.770102 1.475710 9.254437 9.142932 25 C 4.685393 4.171404 7.312120 5.296743 4.834339 26 C 9.124463 9.134624 2.509989 10.489717 10.501862 27 C 8.074385 7.529732 2.484105 9.380794 8.907816 28 C 10.313878 10.123487 3.780463 11.671807 11.503573 29 C 9.393249 8.695328 3.763726 10.681427 10.061745 30 C 10.435608 9.928695 4.269673 11.760271 11.305886 31 C 11.783382 11.148095 5.704806 13.093022 12.514813 32 H 2.751401 3.851857 4.310039 3.981756 4.822120 33 H 4.138311 4.472212 3.620780 5.461272 5.724146 34 H 2.923600 4.159667 4.700301 4.202385 5.157164 35 H 4.563400 3.834238 4.110425 5.585234 4.990118 36 H 3.374226 3.007341 5.356606 4.161308 3.855839 37 H 4.556250 4.632459 4.321526 5.524839 5.586082 38 H 3.997422 2.871703 4.913509 5.045309 4.186121 39 H 3.350879 1.082974 6.587735 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414562 4.632645 7.091768 4.060824 5.146078 43 H 7.573212 8.317976 2.212404 8.918438 9.575405 44 H 5.569855 4.710410 8.037820 6.064802 5.264547 45 H 9.262241 9.535614 2.740299 10.628128 10.875714 46 H 7.297597 6.559048 2.673466 8.561830 7.928762 47 H 11.253141 11.158436 4.654718 12.618732 12.536241 48 H 9.718663 8.766104 4.630886 10.952983 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793281 8.844617 0.000000 24 C 7.844259 2.537823 9.783692 0.000000 25 C 2.091393 7.716400 5.337615 8.016532 0.000000 26 C 8.970011 3.031382 11.090903 1.400558 9.219890 27 C 7.913379 3.763508 9.722082 1.400302 7.723871 28 C 10.000699 4.411474 12.189544 2.421720 10.039173 29 C 9.061374 4.946470 10.952484 2.422072 8.679394 30 C 10.042780 5.207784 12.128149 2.794146 9.795023 31 C 11.274901 6.618957 13.399867 4.229301 10.875775 32 H 4.832795 4.220993 4.847025 5.694017 5.970495 33 H 3.238776 3.841967 6.110400 4.618975 3.884618 34 H 2.644441 4.520555 5.145935 5.959081 4.136297 35 H 6.343657 4.880910 5.734608 4.919108 6.513713 36 H 6.019741 5.791718 4.337023 6.413609 6.495819 37 H 6.910561 4.656826 5.955435 5.393383 7.551926 38 H 3.704338 5.656445 5.086936 5.589514 3.183996 39 H 4.594719 7.261958 3.369083 7.390197 4.181239 40 H 4.723385 8.516567 2.161418 9.974061 6.027763 41 H 5.582930 9.420945 2.144300 9.812212 5.307584 42 H 1.080323 6.936732 4.875459 8.215085 3.150750 43 H 7.627760 1.079889 9.814904 2.942621 8.521029 44 H 3.135670 8.553290 5.900993 8.606363 1.080418 45 H 9.185516 2.744354 11.344475 2.162237 9.660161 46 H 7.223546 4.025704 8.807931 2.146646 6.914834 47 H 10.900806 5.074526 13.184992 3.404342 11.001718 48 H 9.328799 5.884768 11.093792 3.405026 8.708928 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149697 8.073704 7.528167 8.391182 33 H 5.758954 4.830374 6.833875 6.069113 6.967520 34 H 7.025202 6.364561 8.232629 7.674754 8.519424 35 H 6.212836 4.763141 7.164320 5.943732 7.049523 36 H 7.669935 6.423764 8.739156 7.662505 8.737051 37 H 6.492259 5.654950 7.606786 6.901567 7.786429 38 H 6.949010 5.179049 7.790943 6.255599 7.490767 39 H 8.783243 6.971789 9.664347 8.044712 9.337185 40 H 11.151315 10.207994 12.382141 11.535890 12.559313 41 H 11.193961 9.449623 12.122897 10.524916 11.819776 42 H 9.272496 8.450170 10.385336 9.655747 10.560083 43 H 2.929261 4.299320 4.257654 5.299982 5.282682 44 H 9.813503 8.163143 10.525519 8.999588 10.154496 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281985 3.310862 0.000000 34 H 9.883775 2.593224 1.778188 0.000000 35 H 8.298865 3.058447 4.284842 4.731613 0.000000 36 H 10.024785 2.492396 4.744205 4.530224 1.775857 37 H 9.105311 2.474202 4.898336 4.856635 1.774408 38 H 8.657881 4.034870 2.573319 3.479222 3.482199 39 H 10.487604 4.308068 4.508500 4.616915 3.521169 40 H 13.918782 4.511525 6.141416 4.677857 6.460479 41 H 12.965134 5.798270 6.571216 6.156888 5.546339 42 H 11.840422 4.756653 3.631757 2.540476 6.742613 43 H 6.622557 5.156265 4.672218 5.294770 5.939015 44 H 11.140101 6.907513 4.774929 5.187968 7.120482 45 H 4.583585 6.827923 6.013209 7.077870 6.644968 46 H 4.597192 5.590512 4.285546 5.829645 3.961854 47 H 2.675919 8.947393 7.748269 9.090536 8.164304 48 H 2.675822 8.060446 6.520000 8.177832 6.189134 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980635 4.816083 0.000000 39 H 3.154545 4.693006 2.392692 0.000000 40 H 4.968660 6.177932 6.022877 4.948371 0.000000 41 H 4.521346 6.287879 4.732910 2.493789 4.298143 42 H 6.245755 7.042996 4.521808 5.253131 4.320206 43 H 6.830250 5.623398 6.644930 8.319753 9.356400 44 H 7.183590 8.308028 3.707794 4.555672 6.826779 45 H 7.949629 6.654775 7.500726 9.294892 11.201950 46 H 5.632641 5.100892 4.220592 5.945022 9.441343 47 H 9.706938 8.492595 8.837146 10.725144 13.291796 48 H 7.933115 7.349424 6.311152 8.010017 11.864736 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464144 7.607846 0.000000 44 H 5.538050 4.166698 9.360905 0.000000 45 H 11.637431 9.366124 2.295036 10.335517 0.000000 46 H 8.426573 7.829600 4.766108 7.323986 4.295010 47 H 13.175875 11.238834 4.714306 11.498343 2.454712 48 H 10.460508 10.016715 6.315912 8.905923 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8566428059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8145282959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1383 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3061 377. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003546 -0.000002345 2 9 0.000000422 -0.000002312 -0.000000324 3 9 -0.000000355 0.000002095 0.000000509 4 8 -0.000000267 0.000001678 0.000000639 5 7 0.000000188 -0.000000948 0.000003396 6 7 0.000000077 -0.000000362 -0.000001668 7 7 -0.000000042 0.000000556 0.000004172 8 7 0.000000287 -0.000000791 0.000005833 9 7 -0.000000434 0.000002018 -0.000000558 10 6 -0.000000037 0.000000184 0.000000159 11 6 0.000000012 -0.000000374 -0.000001803 12 6 0.000000282 -0.000001357 0.000001533 13 6 -0.000000110 0.000000664 0.000000258 14 6 -0.000000271 0.000001189 -0.000003133 15 6 0.000000166 -0.000001339 -0.000001881 16 6 0.000000038 -0.000000559 -0.000000127 17 6 -0.000000402 0.000002404 0.000000620 18 6 0.000000263 -0.000001579 -0.000001843 19 6 0.000000043 -0.000000129 0.000000054 20 6 -0.000000521 0.000002936 0.000000709 21 6 0.000000418 -0.000001677 0.000004285 22 6 0.000000536 -0.000003307 -0.000002220 23 6 -0.000000267 0.000001614 0.000000431 24 6 0.000000109 -0.000000835 -0.000001610 25 6 0.000000018 0.000000674 0.000005665 26 6 0.000000225 -0.000001803 -0.000002099 27 6 -0.000000174 0.000000855 -0.000000833 28 6 0.000000137 -0.000001116 -0.000001707 29 6 -0.000000388 0.000001610 -0.000000644 30 6 -0.000000222 0.000000625 -0.000001060 31 6 -0.000000035 0.000001365 -0.000000923 32 1 0.000000202 -0.000001414 -0.000002196 33 1 0.000000323 -0.000001523 0.000001657 34 1 0.000000483 -0.000002607 0.000001109 35 1 -0.000000449 0.000002209 -0.000002770 36 1 -0.000000376 0.000001785 -0.000003095 37 1 -0.000000229 0.000000714 -0.000004517 38 1 -0.000000297 0.000001820 0.000001964 39 1 -0.000000586 0.000003434 0.000000821 40 1 0.000000205 -0.000001157 -0.000000175 41 1 -0.000000742 0.000004310 0.000000979 42 1 0.000000612 -0.000002885 0.000003817 43 1 0.000000725 -0.000004441 -0.000002377 44 1 -0.000000147 0.000001667 0.000006705 45 1 0.000000506 -0.000003119 -0.000002686 46 1 -0.000000292 0.000001648 -0.000000491 47 1 0.000000304 -0.000001839 -0.000002202 48 1 -0.000000510 0.000002965 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000071 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= 6.82D-11 DEPred=-3.27D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.01632592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00001 0.00001 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00001 -0.00001 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00001 -0.00001 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00001 -0.00001 1.35526 D8 3.03749 0.00000 0.00000 -0.00001 -0.00001 3.03748 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D11 1.05868 0.00000 0.00000 0.00000 0.00000 1.05868 D12 3.12169 0.00000 0.00000 0.00000 0.00000 3.12169 D13 1.97368 0.00000 0.00000 -0.00001 -0.00001 1.97367 D14 -2.22303 0.00000 0.00000 -0.00001 -0.00001 -2.22304 D15 -0.16002 0.00000 0.00000 -0.00001 -0.00001 -0.16003 D16 -0.01593 -0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02909 -0.00000 0.00000 0.00001 0.00001 -3.02908 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13783 D22 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12640 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92186 -0.00000 0.00000 0.00000 0.00000 -0.92185 D31 1.25000 0.00000 0.00000 0.00000 0.00000 1.25001 D32 -2.98755 -0.00000 0.00000 0.00000 0.00000 -2.98755 D33 -2.99269 0.00000 0.00000 0.00001 0.00001 -2.99268 D34 -0.82083 0.00000 0.00000 0.00000 0.00000 -0.82083 D35 1.22480 0.00000 0.00000 0.00000 0.00000 1.22480 D36 1.17419 0.00000 0.00000 0.00001 0.00001 1.17419 D37 -2.93714 0.00000 0.00000 0.00001 0.00001 -2.93713 D38 -0.89151 0.00000 0.00000 0.00000 0.00000 -0.89150 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96154 0.00000 0.00000 0.00000 0.00000 -2.96153 D42 -2.99850 -0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 -0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 -0.00000 0.00000 0.00000 0.00000 -0.90670 D45 -0.88825 0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97240 D47 1.20355 0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07215 0.00000 0.00000 -0.00000 -0.00000 -3.07215 D49 0.06285 0.00000 0.00000 -0.00001 -0.00001 0.06285 D50 1.14811 0.00000 0.00000 -0.00000 -0.00000 1.14811 D51 -2.00007 -0.00000 0.00000 -0.00001 -0.00001 -2.00008 D52 -0.97060 0.00000 0.00000 -0.00000 -0.00000 -0.97060 D53 2.16441 0.00000 0.00000 -0.00001 -0.00001 2.16440 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98386 -0.00000 0.00000 0.00001 0.00001 -0.98385 D56 -3.07145 -0.00000 0.00000 0.00001 0.00001 -3.07145 D57 -1.07271 0.00000 0.00000 0.00001 0.00001 -1.07270 D58 3.10805 0.00000 0.00000 0.00001 0.00001 3.10806 D59 1.02045 0.00000 0.00000 0.00001 0.00001 1.02046 D60 -3.12423 0.00000 0.00000 0.00001 0.00001 -3.12422 D61 1.05654 0.00000 0.00000 0.00001 0.00001 1.05655 D62 -1.03106 0.00000 0.00000 0.00001 0.00001 -1.03105 D63 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 D64 -1.22258 0.00000 0.00000 0.00001 0.00001 -1.22257 D65 -2.17090 -0.00000 0.00000 -0.00000 -0.00000 -2.17090 D66 0.95983 0.00000 0.00000 0.00001 0.00001 0.95984 D67 -0.10485 -0.00000 0.00000 -0.00000 -0.00000 -0.10485 D68 3.02588 0.00000 0.00000 0.00001 0.00001 3.02589 D69 -0.00468 -0.00000 0.00000 -0.00001 -0.00001 -0.00468 D70 3.13075 -0.00000 0.00000 -0.00001 -0.00001 3.13075 D71 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D74 0.01635 0.00000 0.00000 0.00001 0.00001 0.01636 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D81 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00411 -0.00000 0.00000 -0.00001 -0.00001 0.00410 D89 -2.92616 -0.00000 0.00000 -0.00004 -0.00004 -2.92620 D90 0.21705 -0.00000 0.00000 -0.00004 -0.00004 0.21701 D91 0.23007 -0.00000 0.00000 -0.00004 -0.00004 0.23003 D92 -2.90991 -0.00000 0.00000 -0.00004 -0.00004 -2.90994 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14122 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13069 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00929 D104 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.980785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763640 -1.700364 2.596312 2 9 0 -3.549641 -1.001961 1.765935 3 9 0 -6.991716 -0.957275 -1.399659 4 8 0 -0.814808 0.237125 -1.265071 5 7 0 -2.120054 2.019266 0.700882 6 7 0 1.556012 -1.052345 0.249752 7 7 0 -1.849481 2.725903 -0.421336 8 7 0 -3.659656 3.572203 0.623144 9 7 0 8.633941 0.988916 -1.670904 10 6 0 -1.514315 -0.222108 -0.134180 11 6 0 -0.878588 -1.580423 0.289260 12 6 0 -1.368018 0.817715 1.004582 13 6 0 -2.998790 -0.433062 -0.467713 14 6 0 -0.819078 -2.561719 -0.885890 15 6 0 0.489743 -1.407790 0.897997 16 6 0 -3.943007 -0.807244 0.486980 17 6 0 -3.470931 -0.246544 -1.766905 18 6 0 2.659362 -0.983896 1.074634 19 6 0 -5.286038 -0.989726 0.207564 20 6 0 -4.810034 -0.418949 -2.100390 21 6 0 -3.204793 2.529830 1.300412 22 6 0 2.418023 -1.299728 2.383124 23 6 0 -5.695250 -0.787644 -1.101096 24 6 0 3.954479 -0.573921 0.498169 25 6 0 -2.799858 3.644670 -0.422109 26 6 0 5.152623 -0.726730 1.207156 27 6 0 3.991123 -0.017066 -0.786127 28 6 0 6.358174 -0.324400 0.655397 29 6 0 5.191249 0.386767 -1.349509 30 6 0 6.380383 0.235437 -0.627523 31 6 0 7.626664 0.651847 -1.204635 32 1 0 -1.529858 -1.997174 1.062292 33 1 0 -0.313989 1.082004 1.108738 34 1 0 -1.736484 0.429518 1.952967 35 1 0 -0.160772 -2.178988 -1.666563 36 1 0 -1.815354 -2.714765 -1.307435 37 1 0 -0.436341 -3.526799 -0.545851 38 1 0 -1.013339 1.183792 -1.365636 39 1 0 -2.758284 0.035169 -2.532153 40 1 0 -5.982868 -1.277089 0.984437 41 1 0 -5.163886 -0.271718 -3.113431 42 1 0 -3.614307 2.120786 2.212596 43 1 0 3.102976 -1.306511 3.217963 44 1 0 -2.867286 4.390569 -1.200820 45 1 0 5.153021 -1.174183 2.194769 46 1 0 3.064940 0.097372 -1.336545 47 1 0 7.281079 -0.447520 1.210423 48 1 0 5.210989 0.819569 -2.343234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447661 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599526 4.266338 6.292766 0.000000 5 N 5.073855 3.507973 6.083187 2.957138 0.000000 6 N 2.560102 5.326259 8.705932 3.094868 4.811629 7 N 5.960407 4.644531 6.400430 2.824262 1.353484 8 N 7.159533 4.716042 5.975829 4.772971 2.188156 9 N 9.347887 12.814644 15.748727 9.487294 11.060533 10 C 3.850962 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106398 6.372683 2.392382 3.829939 12 C 3.663100 2.941149 6.368434 2.407166 1.449661 13 C 5.014997 2.369867 4.133616 2.419651 2.855120 14 C 3.920798 4.113513 6.398411 2.824416 5.019543 15 C 1.744963 4.151461 7.839287 3.014376 4.312147 16 C 5.234451 1.352176 3.588390 3.734436 3.370174 17 C 6.251628 3.613560 3.610532 2.746044 3.612304 18 C 2.534283 6.247394 9.963239 4.362908 5.656986 19 C 6.542915 2.333184 2.343834 4.864742 4.395549 20 C 7.400465 4.108158 2.353839 4.134008 4.585631 21 C 5.943262 3.578992 5.813009 4.189299 1.340437 22 C 1.715500 6.006879 10.147410 5.111012 5.868544 23 C 7.498077 3.587400 1.341171 4.989564 4.889570 24 C 3.981524 7.622484 11.116110 5.149069 6.608000 25 C 7.097801 5.190462 6.301205 4.032663 2.089301 26 C 4.705410 8.724527 12.423108 6.530785 7.790291 27 C 4.969007 8.021606 11.040071 4.836422 6.610925 28 C 6.079410 9.992856 13.521958 7.446823 8.796316 29 C 6.287236 9.382841 12.256981 6.008514 7.766872 30 C 6.759307 10.289080 13.447371 7.223382 8.786588 31 C 8.190311 11.682001 14.707969 8.451869 10.024936 32 H 2.775148 2.359043 6.080665 3.304543 4.075627 33 H 3.334027 3.904390 7.419081 2.568970 2.075254 34 H 3.346777 2.317682 6.385982 3.352949 2.059646 35 H 4.388134 4.965064 6.944467 2.535066 5.202780 36 H 4.787428 3.922633 5.467358 3.117137 5.151430 37 H 3.827402 4.627288 7.092558 3.850667 5.928581 38 H 5.212778 4.584439 6.350300 0.972474 2.488641 39 H 6.458884 4.491709 4.493266 2.328815 3.846621 40 H 6.949293 2.570414 2.608442 5.836264 5.086029 41 H 8.353309 5.191075 2.597685 4.752876 5.390965 42 H 5.823646 3.155192 5.824924 4.845569 2.127998 43 H 2.452358 6.816043 11.106179 6.150564 6.684051 44 H 8.043713 6.192465 6.756471 4.633345 3.130160 45 H 4.439005 8.714922 12.667344 7.041112 8.082539 46 H 4.898490 7.388274 10.112003 3.882922 5.893127 47 H 6.779920 10.859120 14.518439 8.493539 9.732727 48 H 7.108312 9.846415 12.367438 6.149139 8.028083 6 7 8 9 10 6 N 0.000000 7 N 5.130585 0.000000 8 N 6.980620 2.254749 0.000000 9 N 7.612670 10.699565 12.769830 0.000000 10 C 3.203686 2.980866 4.424118 10.335143 0.000000 11 C 2.491527 4.471244 5.864756 10.046490 1.558355 12 C 3.552020 2.430273 3.603373 10.355033 1.549004 13 C 4.652364 3.361863 4.203434 11.780922 1.536039 14 C 3.034624 5.407078 6.926115 10.128318 2.553861 15 C 1.297494 4.929506 6.487941 8.869690 2.547053 16 C 5.509588 4.206069 4.390716 12.886515 2.574251 17 C 5.475982 3.643500 4.508966 12.168134 2.548477 18 C 1.379309 6.027453 7.803323 6.864806 4.411477 19 C 6.842466 5.100131 4.860969 14.184832 3.864184 20 C 6.815489 4.634025 4.966920 13.524311 3.842719 21 C 6.049886 2.199939 1.323682 12.302795 3.533969 22 C 2.314203 6.502484 7.985701 7.765994 4.791802 23 C 7.380763 5.253287 5.111253 14.450140 4.328392 24 C 2.458302 6.739457 8.670699 5.389313 5.516461 25 C 6.441036 1.321873 1.355381 11.804417 4.085033 26 C 3.736075 7.975094 9.822329 4.831795 6.819229 27 C 2.841587 6.462941 8.567573 4.832244 5.547695 28 C 4.873931 8.822091 10.749021 3.509357 7.912646 29 C 4.224172 7.476961 9.611289 3.509702 6.841954 30 C 5.069768 8.600907 10.653664 2.595168 7.923319 31 C 6.470883 9.732039 11.800435 1.160012 9.244845 32 H 3.327990 4.960924 5.978866 10.940288 2.140712 33 H 2.964827 2.720527 4.198855 9.370193 2.164794 34 H 3.992166 3.305066 3.917076 10.999594 2.197762 35 H 2.808725 5.334818 7.110635 9.347866 2.830133 36 H 4.068732 5.512459 6.830413 11.092210 2.771370 37 H 3.274962 6.411610 7.883662 10.194481 3.500355 38 H 3.769795 1.992221 4.082002 9.654076 1.934946 39 H 5.247364 3.538576 4.824829 11.464474 2.713655 40 H 7.577927 5.923262 5.389200 15.027864 4.725702 41 H 7.554959 5.217124 5.567802 13.930187 4.711451 42 H 6.376026 3.227750 2.152911 12.898925 3.925108 43 H 3.356780 7.350625 8.733162 7.730561 5.807940 44 H 7.162055 2.101103 2.150446 12.002935 4.923925 45 H 4.091015 8.431471 10.132199 5.633758 7.126276 46 H 2.472863 5.647860 7.818888 5.649816 4.745242 47 H 5.836531 9.803080 11.670593 3.492224 8.900434 48 H 4.856593 7.561617 9.750115 3.492464 7.155049 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526797 2.528145 0.000000 14 C 1.532142 3.910984 3.075256 0.000000 15 C 1.507546 2.900950 3.871062 2.495359 0.000000 16 C 3.166632 3.088523 1.393914 3.836911 4.492089 17 C 3.567533 3.638135 1.394850 3.628850 4.912956 18 C 3.672839 4.412539 5.890411 4.293334 2.217686 19 C 4.447607 4.387820 2.448954 4.860096 5.831905 20 C 4.745072 4.797672 2.438531 4.689798 6.168935 21 C 4.829890 2.528358 3.456506 6.032862 5.414461 22 C 3.915445 4.551709 6.182253 4.770524 2.436298 23 C 5.075610 5.073065 2.792453 5.193334 6.529555 24 C 4.941177 5.524680 7.021448 5.352925 3.586028 25 C 5.612390 3.475239 4.082837 6.531298 6.171831 26 C 6.160101 6.704111 8.326882 6.588569 4.722486 27 C 5.226340 5.711733 7.009517 5.442724 4.126748 28 C 7.354072 7.817953 9.424753 7.674249 5.972526 29 C 6.587740 6.982223 8.278069 6.710629 5.511431 30 C 7.538601 7.939807 9.404325 7.728070 6.302939 31 C 8.919309 9.263501 10.706090 9.042077 7.720026 32 H 1.093349 2.820128 2.635360 2.149263 2.110250 33 H 2.842329 1.091639 3.462482 4.184540 2.624780 34 H 2.746592 1.088989 2.863067 4.224718 3.073231 35 H 2.167668 4.191979 3.541164 1.090550 2.755881 36 H 2.171105 4.245462 2.704038 1.092561 3.447548 37 H 2.163648 4.706024 4.017892 1.092470 2.726266 38 H 3.224550 2.424406 2.713392 3.781104 3.754942 39 H 3.755498 3.879911 2.130492 3.635180 4.939407 40 H 5.160325 5.068081 3.424301 5.640312 6.474507 41 H 5.626259 5.705568 3.422498 5.392903 7.024652 42 H 4.988219 2.864106 3.753007 6.272143 5.569761 43 H 4.950271 5.422286 7.181829 5.813747 3.495924 44 H 6.467457 4.458350 4.880795 7.254561 7.021086 45 H 6.338478 6.921572 8.607561 6.861609 4.845859 46 H 4.583629 5.064670 6.148582 4.728578 3.726973 47 H 8.289281 8.743573 10.415953 8.630000 6.866001 48 H 7.054994 7.381817 8.513939 7.065315 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630823 6.796949 0.000000 19 C 1.383873 2.783067 7.992573 0.000000 20 C 2.756263 1.390731 8.135835 2.424668 0.000000 21 C 3.513218 4.145783 6.839997 4.232396 4.778865 22 C 6.655871 7.280915 1.367531 8.011350 8.551168 23 C 2.364894 2.384049 8.635499 1.385959 1.384966 24 C 7.900940 7.770100 1.475710 9.254432 9.142932 25 C 4.685379 4.171374 7.312109 5.296717 4.834298 26 C 9.124452 9.134621 2.509990 10.489709 10.501863 27 C 8.074379 7.529730 2.484105 9.380789 8.907814 28 C 10.313866 10.123483 3.780463 11.671798 11.503571 29 C 9.393241 8.695323 3.763726 10.681420 10.061742 30 C 10.435597 9.928689 4.269673 11.760262 11.305883 31 C 11.783369 11.148088 5.704806 13.093011 12.514808 32 H 2.751400 3.851860 4.310040 3.981758 4.822126 33 H 4.138311 4.472208 3.620762 5.461268 5.724140 34 H 2.923601 4.159665 4.700284 4.202382 5.157160 35 H 4.563412 3.834261 4.110420 5.585252 4.990148 36 H 3.374236 3.007352 5.356607 4.161325 3.855860 37 H 4.556250 4.632470 4.321539 5.524846 5.586099 38 H 3.997419 2.871695 4.913504 5.045304 4.186111 39 H 3.350879 1.082974 6.587737 3.866006 2.145302 40 H 2.151569 3.865455 8.647672 1.082442 3.410000 41 H 3.839309 2.163299 8.902263 3.399921 1.083117 42 H 3.414551 4.632627 7.091750 4.060803 5.146053 43 H 7.573203 8.317974 2.212405 8.918430 9.575404 44 H 5.569839 4.710377 8.037810 6.064774 5.264500 45 H 9.262230 9.535613 2.740301 10.628121 10.875717 46 H 7.297595 6.559047 2.673465 8.561827 7.928761 47 H 11.253127 11.158431 4.654719 12.618722 12.536240 48 H 9.718656 8.766099 4.630886 10.952977 10.100188 21 22 23 24 25 21 C 0.000000 22 C 6.888675 0.000000 23 C 4.793251 8.844616 0.000000 24 C 7.844236 2.537824 9.783691 0.000000 25 C 2.091392 7.716391 5.337577 8.016514 0.000000 26 C 8.969965 3.031380 11.090901 1.400558 9.219848 27 C 7.913377 3.763511 9.722079 1.400302 7.723874 28 C 10.000650 4.411472 12.189540 2.421720 10.039127 29 C 9.061364 4.946473 10.952479 2.422072 8.679388 30 C 10.042747 5.207785 12.128144 2.794146 9.794992 31 C 11.274863 6.618957 13.399860 4.229301 10.875738 32 H 4.832791 4.220995 4.847030 5.694018 5.970490 33 H 3.238779 3.841952 6.110395 4.618950 3.884623 34 H 2.644441 4.520538 5.145931 5.959060 4.136297 35 H 6.343656 4.880906 5.734635 4.919105 6.513711 36 H 6.019733 5.791722 4.337046 6.413610 6.495803 37 H 6.910555 4.656838 5.955450 5.393401 7.551919 38 H 3.704336 5.656441 5.086927 5.589503 3.183993 39 H 4.594699 7.261960 3.369083 7.390198 4.181209 40 H 4.723365 8.516561 2.161418 9.974055 6.027739 41 H 5.582896 9.420949 2.144300 9.812215 5.307536 42 H 1.080323 6.936714 4.875432 8.215061 3.150749 43 H 7.627743 1.079889 9.814900 2.942622 8.521019 44 H 3.135670 8.553282 5.900950 8.606347 1.080418 45 H 9.185458 2.744349 11.344475 2.162237 9.660107 46 H 7.223569 4.025709 8.807929 2.146646 6.914866 47 H 10.900744 5.074524 13.184988 3.404343 11.001657 48 H 9.328802 5.884772 11.093787 3.405026 8.708937 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149692 8.073709 7.528163 8.391182 33 H 5.758910 4.830368 6.833830 6.069099 6.967488 34 H 7.025165 6.364555 8.232591 7.674741 8.519397 35 H 6.212848 4.763119 7.164332 5.943715 7.049522 36 H 7.669952 6.423746 8.739171 7.662490 8.737052 37 H 6.492299 5.654945 7.606825 6.901567 7.786451 38 H 6.948989 5.179048 7.790919 6.255591 7.490749 39 H 8.783244 6.971788 9.664345 8.044708 9.337181 40 H 11.151307 10.207990 12.382132 11.535883 12.559304 41 H 11.193966 9.449623 12.122900 10.524915 11.819775 42 H 9.272449 8.450166 10.385286 9.655735 10.560049 43 H 2.929256 4.299327 4.257652 5.299988 5.282685 44 H 9.813462 8.163148 10.525473 8.999584 10.154466 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281950 3.310865 0.000000 34 H 9.883745 2.593227 1.778188 0.000000 35 H 8.298865 3.058448 4.284838 4.731614 0.000000 36 H 10.024786 2.492399 4.744201 4.530227 1.775858 37 H 9.105335 2.474198 4.898336 4.856635 1.774409 38 H 8.657860 4.034869 2.573321 3.479223 3.482200 39 H 10.487599 4.308072 4.508495 4.616913 3.521194 40 H 13.918771 4.511527 6.141414 4.677856 6.460497 41 H 12.965132 5.798277 6.571208 6.156883 5.546373 42 H 11.840383 4.756650 3.631759 2.540475 6.742613 43 H 6.622559 5.156266 4.672203 5.294751 5.939011 44 H 11.140065 6.907507 4.774933 5.187968 7.120478 45 H 4.583584 6.827934 6.013155 7.077825 6.644991 46 H 4.597191 5.590502 4.285565 5.829655 3.961811 47 H 2.675919 8.947401 7.748215 9.090490 8.164323 48 H 2.675822 8.060439 6.519997 8.177828 6.189107 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980623 4.816081 0.000000 39 H 3.154550 4.693019 2.392682 0.000000 40 H 4.968678 6.177939 6.022872 4.948371 0.000000 41 H 4.521368 6.287901 4.732899 2.493789 4.298142 42 H 6.245751 7.042990 4.521807 5.253115 4.320187 43 H 6.830254 5.623410 6.644926 8.319754 9.356391 44 H 7.183571 8.308019 3.707789 4.555637 6.826752 45 H 7.949659 6.654830 7.500702 9.294895 11.201942 46 H 5.632604 5.100861 4.220606 5.945022 9.441341 47 H 9.706961 8.492646 8.837117 10.725142 13.291785 48 H 7.933088 7.349411 6.311151 8.010012 11.864730 41 42 43 44 45 41 H 0.000000 42 H 6.040847 0.000000 43 H 10.464146 7.607826 0.000000 44 H 5.537993 4.166697 9.360897 0.000000 45 H 11.637439 9.366065 2.295021 10.335464 0.000000 46 H 8.426572 7.829620 4.766118 7.324020 4.295010 47 H 13.175878 11.238771 4.714300 11.498283 2.454711 48 H 10.460504 10.016716 6.315920 8.905936 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833839 0.0627091 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8584801290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8163655500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2573. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1278 578. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000568 -0.000003481 -0.000002315 2 9 0.000000424 -0.000002380 -0.000000316 3 9 -0.000000484 0.000001990 0.000000390 4 8 -0.000000691 0.000001729 0.000000550 5 7 -0.000000182 -0.000000630 0.000003355 6 7 -0.000000372 -0.000000801 -0.000001454 7 7 -0.000000090 0.000000556 0.000004129 8 7 0.000000428 -0.000000896 0.000005667 9 7 -0.000000476 0.000001798 -0.000000590 10 6 0.000000179 -0.000000002 0.000000225 11 6 0.000000107 -0.000000403 -0.000001794 12 6 0.000000357 -0.000001404 0.000001423 13 6 -0.000000098 0.000000679 0.000000520 14 6 -0.000000315 0.000001230 -0.000003044 15 6 0.000000379 -0.000001005 -0.000002244 16 6 0.000000601 -0.000000372 -0.000000116 17 6 -0.000000580 0.000002566 0.000000434 18 6 0.000000490 -0.000001206 -0.000001517 19 6 -0.000000490 -0.000000174 -0.000000303 20 6 -0.000000291 0.000002907 0.000000616 21 6 0.000000443 -0.000001693 0.000004451 22 6 0.000000547 -0.000003483 -0.000002331 23 6 -0.000000101 0.000001580 0.000000819 24 6 0.000000097 -0.000000911 -0.000001632 25 6 0.000000248 0.000000647 0.000005706 26 6 0.000000219 -0.000001747 -0.000002222 27 6 -0.000000182 0.000000935 -0.000000710 28 6 0.000000098 -0.000001002 -0.000002155 29 6 -0.000000118 0.000001595 -0.000000524 30 6 -0.000000131 0.000000509 -0.000000946 31 6 -0.000000151 0.000001563 -0.000000839 32 1 0.000000135 -0.000001490 -0.000002119 33 1 0.000000287 -0.000001436 0.000001661 34 1 0.000000407 -0.000002598 0.000001111 35 1 -0.000000488 0.000002205 -0.000002751 36 1 -0.000000464 0.000001727 -0.000003167 37 1 -0.000000186 0.000000670 -0.000004572 38 1 -0.000000147 0.000001924 0.000001922 39 1 -0.000000555 0.000003425 0.000000798 40 1 0.000000293 -0.000001186 -0.000000117 41 1 -0.000000712 0.000004272 0.000001021 42 1 0.000000516 -0.000002979 0.000003905 43 1 0.000000788 -0.000004485 -0.000002371 44 1 -0.000000172 0.000001678 0.000006747 45 1 0.000000480 -0.000003183 -0.000002586 46 1 -0.000000346 0.000001700 -0.000000500 47 1 0.000000250 -0.000001902 -0.000002223 48 1 -0.000000519 0.000002963 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006747 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000097 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= -5.00D-11 DEPred=-1.98D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.31045755D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87562 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 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2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.847471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700348 2.596319 2 9 0 -3.549654 -1.001929 1.765943 3 9 0 -6.991707 -0.957351 -1.399679 4 8 0 -0.814820 0.237128 -1.265075 5 7 0 -2.120064 2.019280 0.700872 6 7 0 1.556010 -1.052332 0.249757 7 7 0 -1.849482 2.725917 -0.421343 8 7 0 -3.659636 3.572245 0.623147 9 7 0 8.633947 0.988892 -1.670911 10 6 0 -1.514322 -0.222100 -0.134179 11 6 0 -0.878591 -1.580411 0.289270 12 6 0 -1.368030 0.817729 1.004577 13 6 0 -2.998795 -0.433065 -0.467713 14 6 0 -0.819083 -2.561717 -0.885872 15 6 0 0.489741 -1.407772 0.898003 16 6 0 -3.943014 -0.807237 0.486981 17 6 0 -3.470928 -0.246580 -1.766913 18 6 0 2.659362 -0.983885 1.074637 19 6 0 -5.286042 -0.989740 0.207560 20 6 0 -4.810026 -0.419011 -2.100403 21 6 0 -3.204790 2.529861 1.300411 22 6 0 2.418026 -1.299721 2.383127 23 6 0 -5.695246 -0.787694 -1.101107 24 6 0 3.954479 -0.573915 0.498170 25 6 0 -2.799840 3.644702 -0.422108 26 6 0 5.152632 -0.726800 1.207125 27 6 0 3.991114 -0.016987 -0.786095 28 6 0 6.358183 -0.324475 0.655365 29 6 0 5.191241 0.386841 -1.349477 30 6 0 6.380385 0.235434 -0.627523 31 6 0 7.626668 0.651835 -1.204638 32 1 0 -1.529859 -1.997157 1.062307 33 1 0 -0.314001 1.082020 1.108737 34 1 0 -1.736500 0.429535 1.952962 35 1 0 -0.160790 -2.178984 -1.666555 36 1 0 -1.815361 -2.714777 -1.307407 37 1 0 -0.436331 -3.526789 -0.545831 38 1 0 -1.013344 1.183797 -1.365640 39 1 0 -2.758277 0.035121 -2.532162 40 1 0 -5.982872 -1.277095 0.984435 41 1 0 -5.163872 -0.271810 -3.113451 42 1 0 -3.614309 2.120820 2.212593 43 1 0 3.102982 -1.306506 3.217962 44 1 0 -2.867258 4.390607 -1.200815 45 1 0 5.153034 -1.174312 2.194712 46 1 0 3.064924 0.097510 -1.336489 47 1 0 7.281096 -0.447656 1.210366 48 1 0 5.210976 0.819698 -2.343178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447677 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599534 4.266339 6.292760 0.000000 5 N 5.073865 3.507963 6.083219 2.957140 0.000000 6 N 2.560102 5.326271 8.705924 3.094876 4.811634 7 N 5.960412 4.644528 6.400475 2.824265 1.353484 8 N 7.159541 4.716051 5.975932 4.772982 2.188155 9 N 9.347886 12.814658 15.748729 9.487309 11.060552 10 C 3.850967 2.891570 5.669553 1.406811 2.467392 11 C 2.834394 3.106410 6.372671 2.392385 3.829941 12 C 3.663110 2.941142 6.368446 2.407168 1.449661 13 C 5.015000 2.369867 4.133616 2.419647 2.855128 14 C 3.920794 4.113525 6.398380 2.824419 5.019546 15 C 1.744963 4.151475 7.839278 3.014380 4.312150 16 C 5.234459 1.352176 3.588391 3.734433 3.370177 17 C 6.251625 3.613561 3.610532 2.746038 3.612329 18 C 2.534283 6.247408 9.963236 4.362919 5.656997 19 C 6.542920 2.333184 2.343834 4.864739 4.395563 20 C 7.400458 4.108158 2.353839 4.134001 4.585663 21 C 5.943273 3.578993 5.813078 4.189307 1.340436 22 C 1.715501 6.006897 10.147409 5.111025 5.868562 23 C 7.498074 3.587399 1.341171 4.989559 4.889597 24 C 3.981523 7.622497 11.116107 5.149081 6.608012 25 C 7.097807 5.190469 6.301293 4.032674 2.089301 26 C 4.705411 8.724549 12.423105 6.530805 7.790337 27 C 4.969005 8.021608 11.040069 4.836424 6.610897 28 C 6.079411 9.992876 13.521957 7.446843 8.796360 29 C 6.287234 9.382845 12.256982 6.008520 7.766851 30 C 6.759306 10.289093 13.447372 7.223396 8.786602 31 C 8.190310 11.682015 14.707971 8.451885 10.024952 32 H 2.775145 2.359059 6.080654 3.304545 4.075628 33 H 3.334034 3.904384 7.419093 2.568977 2.075253 34 H 3.346792 2.317670 6.385989 3.352950 2.059645 35 H 4.388138 4.965069 6.944425 2.535062 5.202777 36 H 4.787421 3.922640 5.467322 3.117149 5.151439 37 H 3.827392 4.627310 7.092532 3.850668 5.928584 38 H 5.212781 4.584438 6.350314 0.972474 2.488641 39 H 6.458876 4.491709 4.493267 2.328807 3.846649 40 H 6.949298 2.570412 2.608445 5.836260 5.086038 41 H 8.353299 5.191075 2.597684 4.752869 5.391004 42 H 5.823660 3.155192 5.824986 4.845576 2.127998 43 H 2.452360 6.816062 11.106182 6.150577 6.684071 44 H 8.043717 6.192475 6.756573 4.633359 3.130160 45 H 4.439006 8.714950 12.667338 7.041134 8.082608 46 H 4.898486 7.388267 10.112000 3.882912 5.893059 47 H 6.779920 10.859145 14.518437 8.493562 9.732788 48 H 7.108309 9.846413 12.367440 6.149139 8.028038 6 7 8 9 10 6 N 0.000000 7 N 5.130585 0.000000 8 N 6.980622 2.254748 0.000000 9 N 7.612671 10.699577 12.769831 0.000000 10 C 3.203689 2.980872 4.424135 10.335153 0.000000 11 C 2.491528 4.471248 5.864772 10.046492 1.558355 12 C 3.552025 2.430273 3.603374 10.355050 1.549003 13 C 4.652365 3.361880 4.203474 11.780931 1.536038 14 C 3.034627 5.407086 6.926136 10.128320 2.553861 15 C 1.297494 4.929505 6.487946 8.869690 2.547054 16 C 5.509592 4.206079 4.390752 12.886524 2.574251 17 C 5.475975 3.643540 4.509038 12.168139 2.548476 18 C 1.379310 6.027458 7.803325 6.864805 4.411483 19 C 6.842468 5.100154 4.861030 14.184841 3.864185 20 C 6.815479 4.634073 4.967016 13.524313 3.842717 21 C 6.049892 2.199940 1.323682 12.302806 3.533981 22 C 2.314204 6.502494 7.985709 7.765992 4.791811 23 C 7.380757 5.253326 5.111343 14.450145 4.328391 24 C 2.458302 6.739462 8.670698 5.389313 5.516468 25 C 6.441037 1.321873 1.355381 11.804419 4.085049 26 C 3.736069 7.975133 9.822366 4.831795 6.819244 27 C 2.841595 6.462904 8.567527 4.832244 5.547692 28 C 4.873927 8.822129 10.749054 3.509358 7.912660 29 C 4.224178 7.476930 9.611247 3.509702 6.841954 30 C 5.069769 8.600914 10.653662 2.595168 7.923327 31 C 6.470884 9.732049 11.800434 1.160012 9.244855 32 H 3.327990 4.960928 5.978884 10.940288 2.140712 33 H 2.964834 2.720523 4.198844 9.370213 2.164795 34 H 3.992174 3.305065 3.917076 10.999613 2.197760 35 H 2.808736 5.334818 7.110647 9.347879 2.830127 36 H 4.068738 5.512479 6.830449 11.092220 2.771376 37 H 3.274954 6.411616 7.883685 10.194465 3.500356 38 H 3.769795 1.992224 4.082012 9.654087 1.934947 39 H 5.247351 3.538622 4.824900 11.464475 2.713652 40 H 7.577928 5.923279 5.389254 15.027872 4.725701 41 H 7.554945 5.217182 5.567912 13.930186 4.711449 42 H 6.376034 3.227751 2.152911 12.898939 3.925119 43 H 3.356780 7.350638 8.733171 7.730556 5.807950 44 H 7.162055 2.101104 2.150446 12.002931 4.923943 45 H 4.091004 8.431534 10.132264 5.633759 7.126294 46 H 2.472880 5.647778 7.818802 5.649816 4.745228 47 H 5.836524 9.803137 11.670649 3.492225 8.900452 48 H 4.856603 7.561560 9.750044 3.492463 7.155044 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526794 2.528145 0.000000 14 C 1.532143 3.910984 3.075250 0.000000 15 C 1.507546 2.900953 3.871062 2.495359 0.000000 16 C 3.166634 3.088521 1.393913 3.836909 4.492093 17 C 3.567521 3.638144 1.394850 3.628825 4.912947 18 C 3.672840 4.412550 5.890414 4.293335 2.217687 19 C 4.447605 4.387824 2.448954 4.860085 5.831906 20 C 4.745057 4.797683 2.438531 4.689765 6.168923 21 C 4.829901 2.528360 3.456534 6.032877 5.414467 22 C 3.915445 4.551726 6.182259 4.770520 2.436299 23 C 5.075599 5.073074 2.792453 5.193308 6.529548 24 C 4.941179 5.524692 7.021452 5.352927 3.586028 25 C 5.612403 3.475240 4.082873 6.531318 6.171834 26 C 6.160094 6.704149 8.326891 6.588546 4.722481 27 C 5.226350 5.711714 7.009516 5.442757 4.126752 28 C 7.354068 7.817989 9.424762 7.674231 5.972523 29 C 6.587749 6.982211 8.278071 6.710657 5.511435 30 C 7.538603 7.939821 9.404332 7.728074 6.302939 31 C 8.919312 9.263517 10.706098 9.042081 7.720027 32 H 1.093349 2.820125 2.635359 2.149263 2.110249 33 H 2.842328 1.091639 3.462484 4.184542 2.624781 34 H 2.746591 1.088989 2.863064 4.224716 3.073237 35 H 2.167667 4.191976 3.541148 1.090550 2.755888 36 H 2.171106 4.245465 2.704036 1.092561 3.447549 37 H 2.163649 4.706024 4.017891 1.092471 2.726261 38 H 3.224551 2.424404 2.713398 3.781109 3.754940 39 H 3.755481 3.879921 2.130492 3.635149 4.939392 40 H 5.160323 5.068082 3.424301 5.640303 6.474509 41 H 5.626240 5.705582 3.422498 5.392863 7.024636 42 H 4.988230 2.864109 3.753029 6.272155 5.569770 43 H 4.950272 5.422305 7.181837 5.813743 3.495926 44 H 6.467473 4.458351 4.880835 7.254585 7.021088 45 H 6.338465 6.921627 8.607571 6.861565 4.845850 46 H 4.583647 5.064621 6.148575 4.728641 3.726982 47 H 8.289273 8.743622 10.415965 8.629969 6.865996 48 H 7.055008 7.381787 8.513937 7.065360 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630830 6.796946 0.000000 19 C 1.383874 2.783068 7.992577 0.000000 20 C 2.756263 1.390730 8.135828 2.424668 0.000000 21 C 3.513242 4.145833 6.840004 4.232438 4.778929 22 C 6.655880 7.280915 1.367531 8.011357 8.551165 23 C 2.364894 2.384049 8.635497 1.385958 1.384967 24 C 7.900947 7.770098 1.475710 9.254436 9.142927 25 C 4.685408 4.171443 7.312109 5.296767 4.834386 26 C 9.124464 9.134621 2.509988 10.489717 10.501858 27 C 8.074379 7.529727 2.484105 9.380790 8.907811 28 C 10.313878 10.123484 3.780462 11.671807 11.503569 29 C 9.393243 8.695324 3.763726 10.681423 10.061741 30 C 10.435605 9.928692 4.269672 11.760269 11.305882 31 C 11.783378 11.148092 5.704806 13.093019 12.514810 32 H 2.751405 3.851851 4.310039 3.981757 4.822113 33 H 4.138309 4.472218 3.620775 5.461272 5.724152 34 H 2.923595 4.159669 4.700299 4.202382 5.157166 35 H 4.563401 3.834224 4.110432 5.585232 4.990103 36 H 3.374232 3.007332 5.356610 4.161309 3.855826 37 H 4.556258 4.632450 4.321527 5.524844 5.586070 38 H 3.997422 2.871710 4.913508 5.045311 4.186127 39 H 3.350879 1.082974 6.587729 3.866007 2.145303 40 H 2.151569 3.865455 8.647676 1.082442 3.410001 41 H 3.839308 2.163298 8.902253 3.399921 1.083116 42 H 3.414572 4.632668 7.091761 4.060841 5.146107 43 H 7.573215 8.317976 2.212403 8.918441 9.575403 44 H 5.569872 4.710455 8.037808 6.064830 5.264601 45 H 9.262245 9.535611 2.740298 10.628130 10.875709 46 H 7.297588 6.559041 2.673466 8.561823 7.928757 47 H 11.253143 11.158434 4.654717 12.618733 12.536237 48 H 9.718654 8.766099 4.630886 10.952977 10.100189 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793311 8.844616 0.000000 24 C 7.844243 2.537823 9.783689 0.000000 25 C 2.091393 7.716398 5.337654 8.016512 0.000000 26 C 8.970008 3.031383 11.090901 1.400557 9.219882 27 C 7.913342 3.763506 9.722077 1.400302 7.723827 28 C 10.000689 4.411474 12.189541 2.421719 10.039159 29 C 9.061335 4.946468 10.952480 2.422072 8.679346 30 C 10.042754 5.207783 12.128146 2.794145 9.794990 31 C 11.274872 6.618956 13.399864 4.229301 10.875738 32 H 4.832803 4.220992 4.847021 5.694017 5.970504 33 H 3.238772 3.841970 6.110404 4.618965 3.884614 34 H 2.644441 4.520559 5.145935 5.959075 4.136296 35 H 6.343662 4.880914 5.734599 4.919118 6.513721 36 H 6.019756 5.791718 4.337016 6.413615 6.495839 37 H 6.910571 4.656821 5.955431 5.393387 7.551938 38 H 3.704342 5.656449 5.086939 5.589508 3.184003 39 H 4.594748 7.261954 3.369084 7.390192 4.181283 40 H 4.723399 8.516568 2.161419 9.974059 6.027782 41 H 5.582969 9.420942 2.144300 9.812207 5.307640 42 H 1.080323 6.936732 4.875485 8.215071 3.150751 43 H 7.627759 1.079890 9.814904 2.942619 8.521026 44 H 3.135670 8.553286 5.901038 8.606342 1.080418 45 H 9.185527 2.744357 11.344473 2.162236 9.660168 46 H 7.223495 4.025701 8.807926 2.146646 6.914775 47 H 10.900804 5.074528 13.184991 3.404342 11.001710 48 H 9.328747 5.884765 11.093787 3.405026 8.708865 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803709 6.149700 8.073703 7.528170 8.391183 33 H 5.758957 4.830344 6.833873 6.069084 6.967504 34 H 7.025206 6.364541 8.232629 7.674733 8.519413 35 H 6.212835 4.763166 7.164323 5.943756 7.049537 36 H 7.669932 6.423784 8.739156 7.662525 8.737062 37 H 6.492250 5.654972 7.606781 6.901588 7.786438 38 H 6.949011 5.179031 7.790941 6.255580 7.490757 39 H 8.783238 6.971782 9.664341 8.044706 9.337179 40 H 11.151316 10.207989 12.382141 11.535885 12.559310 41 H 11.193955 9.449619 12.122892 10.524913 11.819772 42 H 9.272494 8.450137 10.385328 9.655710 10.560059 43 H 2.929264 4.299315 4.257655 5.299977 5.282680 44 H 9.813493 8.163097 10.525501 8.999536 10.154459 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872947 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281968 3.310860 0.000000 34 H 9.883763 2.593222 1.778188 0.000000 35 H 8.298880 3.058447 4.284841 4.731611 0.000000 36 H 10.024797 2.492395 4.744207 4.530223 1.775857 37 H 9.105322 2.474204 4.898335 4.856636 1.774408 38 H 8.657870 4.034870 2.573321 3.479221 3.482196 39 H 10.487600 4.308059 4.508506 4.616917 3.521147 40 H 13.918778 4.511527 6.141414 4.677853 6.460479 41 H 12.965130 5.798261 6.571223 6.156891 5.546319 42 H 11.840395 4.756661 3.631754 2.540476 6.742618 43 H 6.622554 5.156265 4.672222 5.294776 5.939018 44 H 11.140059 6.907524 4.774924 5.187967 7.120492 45 H 4.583586 6.827919 6.013223 7.077885 6.644958 46 H 4.597192 5.590517 4.285501 5.829614 3.961893 47 H 2.675919 8.947391 7.748273 9.090542 8.164302 48 H 2.675822 8.060450 6.519962 8.177803 6.189166 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980640 4.816082 0.000000 39 H 3.154529 4.692989 2.392701 0.000000 40 H 4.968663 6.177940 6.022877 4.948371 0.000000 41 H 4.521328 6.287861 4.732918 2.493790 4.298143 42 H 6.245767 7.043006 4.521812 5.253154 4.320219 43 H 6.830249 5.623392 6.644935 8.319751 9.356401 44 H 7.183615 8.308042 3.707802 4.555723 6.826801 45 H 7.949617 6.654753 7.500733 9.294886 11.201952 46 H 5.632671 5.100928 4.220561 5.945014 9.441336 47 H 9.706933 8.492584 8.837148 10.725139 13.291796 48 H 7.933143 7.349455 6.311126 8.010011 11.864729 41 42 43 44 45 41 H 0.000000 42 H 6.040908 0.000000 43 H 10.464142 7.607847 0.000000 44 H 5.538117 4.166698 9.360900 0.000000 45 H 11.637425 9.366137 2.295044 10.335522 0.000000 46 H 8.426569 7.829554 4.766102 7.323924 4.295010 47 H 13.175870 11.238833 4.714308 11.498333 2.454712 48 H 10.460506 10.016667 6.315906 8.905855 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833816 0.0627090 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558765791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137621331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2293 1677. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000640 -0.000003710 -0.000002417 2 9 0.000000373 -0.000002157 -0.000000611 3 9 -0.000000260 0.000002109 0.000000600 4 8 0.000000243 0.000001888 0.000000763 5 7 0.000000827 -0.000001385 0.000003180 6 7 0.000000441 0.000000115 -0.000001895 7 7 0.000000130 0.000000637 0.000004458 8 7 0.000000060 -0.000000503 0.000005896 9 7 -0.000000191 0.000002064 -0.000000621 10 6 -0.000000382 0.000000489 0.000000177 11 6 -0.000000023 -0.000000357 -0.000001815 12 6 0.000000136 -0.000001301 0.000001670 13 6 -0.000000162 0.000000735 -0.000000024 14 6 -0.000000245 0.000001143 -0.000003176 15 6 0.000000027 -0.000001545 -0.000001431 16 6 -0.000000371 -0.000000906 0.000000285 17 6 -0.000000206 0.000002330 0.000000791 18 6 -0.000000010 -0.000002080 -0.000002222 19 6 0.000000591 -0.000000159 0.000000411 20 6 -0.000000817 0.000002957 0.000000807 21 6 0.000000314 -0.000001709 0.000004080 22 6 0.000000463 -0.000003021 -0.000002055 23 6 -0.000000396 0.000001624 -0.000000109 24 6 0.000000094 -0.000000720 -0.000001568 25 6 -0.000000273 0.000000479 0.000005632 26 6 0.000000361 -0.000001827 -0.000001914 27 6 -0.000000198 0.000000833 -0.000000979 28 6 0.000000212 -0.000001220 -0.000001540 29 6 -0.000000442 0.000001679 -0.000000676 30 6 -0.000000067 0.000000719 -0.000001173 31 6 -0.000000484 0.000001178 -0.000000817 32 1 0.000000240 -0.000001360 -0.000002280 33 1 0.000000303 -0.000001601 0.000001589 34 1 0.000000589 -0.000002634 0.000001124 35 1 -0.000000416 0.000002223 -0.000002801 36 1 -0.000000301 0.000001827 -0.000003023 37 1 -0.000000256 0.000000764 -0.000004461 38 1 -0.000000378 0.000001678 0.000001993 39 1 -0.000000705 0.000003515 0.000000871 40 1 0.000000106 -0.000001190 -0.000000236 41 1 -0.000000755 0.000004348 0.000000951 42 1 0.000000671 -0.000002848 0.000003780 43 1 0.000000650 -0.000004426 -0.000002365 44 1 -0.000000147 0.000001652 0.000006652 45 1 0.000000520 -0.000003062 -0.000002786 46 1 -0.000000268 0.000001647 -0.000000461 47 1 0.000000301 -0.000001851 -0.000002201 48 1 -0.000000537 0.000002940 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000121 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= 2.27D-11 DEPred=-3.85D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35649 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.11906610D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37193 0.62807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 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-3.13858 D115 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D116 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.740611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700348 2.596317 2 9 0 -3.549648 -1.001955 1.765935 3 9 0 -6.991707 -0.957323 -1.399678 4 8 0 -0.814813 0.237139 -1.265066 5 7 0 -2.120069 2.019276 0.700885 6 7 0 1.556013 -1.052331 0.249756 7 7 0 -1.849492 2.725914 -0.421331 8 7 0 -3.659664 3.572218 0.623150 9 7 0 8.633953 0.988876 -1.670917 10 6 0 -1.514319 -0.222097 -0.134176 11 6 0 -0.878588 -1.580410 0.289266 12 6 0 -1.368030 0.817726 1.004586 13 6 0 -2.998792 -0.433061 -0.467713 14 6 0 -0.819076 -2.561708 -0.885882 15 6 0 0.489744 -1.407773 0.898001 16 6 0 -3.943010 -0.807247 0.486977 17 6 0 -3.470928 -0.246554 -1.766909 18 6 0 2.659364 -0.983885 1.074636 19 6 0 -5.286038 -0.989744 0.207556 20 6 0 -4.810027 -0.418976 -2.100399 21 6 0 -3.204805 2.529842 1.300416 22 6 0 2.418027 -1.299717 2.383126 23 6 0 -5.695245 -0.787674 -1.101107 24 6 0 3.954483 -0.573917 0.498169 25 6 0 -2.799865 3.644685 -0.422103 26 6 0 5.152630 -0.726757 1.207144 27 6 0 3.991125 -0.017038 -0.786117 28 6 0 6.358182 -0.324437 0.655382 29 6 0 5.191252 0.386786 -1.349501 30 6 0 6.380390 0.235423 -0.627528 31 6 0 7.626674 0.651821 -1.204644 32 1 0 -1.529855 -1.997161 1.062300 33 1 0 -0.314002 1.082019 1.108746 34 1 0 -1.736498 0.429528 1.952969 35 1 0 -0.160777 -2.178974 -1.666559 36 1 0 -1.815353 -2.714763 -1.307422 37 1 0 -0.436330 -3.526784 -0.545843 38 1 0 -1.013344 1.183806 -1.365630 39 1 0 -2.758279 0.035161 -2.532155 40 1 0 -5.982868 -1.277110 0.984427 41 1 0 -5.163875 -0.271756 -3.113443 42 1 0 -3.614322 2.120796 2.212598 43 1 0 3.102981 -1.306502 3.217964 44 1 0 -2.867291 4.390586 -1.200812 45 1 0 5.153028 -1.174230 2.194748 46 1 0 3.064939 0.097425 -1.336525 47 1 0 7.281090 -0.447583 1.210398 48 1 0 5.210992 0.819605 -2.343218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599528 4.266338 6.292764 0.000000 5 N 5.073860 3.507972 6.083204 2.957138 0.000000 6 N 2.560102 5.326266 8.705928 3.094872 4.811638 7 N 5.960408 4.644532 6.400451 2.824261 1.353484 8 N 7.159537 4.716049 5.975875 4.772974 2.188156 9 N 9.347887 12.814659 15.748731 9.487307 11.060567 10 C 3.850964 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106400 6.372676 2.392383 3.829940 12 C 3.663104 2.941147 6.368440 2.407167 1.449661 13 C 5.014999 2.369867 4.133616 2.419650 2.855123 14 C 3.920797 4.113512 6.398392 2.824419 5.019544 15 C 1.744963 4.151467 7.839282 3.014376 4.312150 16 C 5.234455 1.352176 3.588390 3.734435 3.370178 17 C 6.251627 3.613560 3.610532 2.746043 3.612313 18 C 2.534283 6.247403 9.963238 4.362913 5.656999 19 C 6.542918 2.333184 2.343834 4.864741 4.395558 20 C 7.400463 4.108158 2.353839 4.134006 4.585645 21 C 5.943269 3.578996 5.813042 4.189302 1.340436 22 C 1.715500 6.006890 10.147411 5.111016 5.868557 23 C 7.498076 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622495 11.116110 5.149077 6.608019 25 C 7.097804 5.190467 6.301244 4.032665 2.089301 26 C 4.705410 8.724541 12.423108 6.530796 7.790323 27 C 4.969007 8.021613 11.040072 4.836428 6.610933 28 C 6.079410 9.992870 13.521959 7.446835 8.796351 29 C 6.287236 9.382850 12.256984 6.008523 7.766886 30 C 6.759307 10.289092 13.447373 7.223393 8.786615 31 C 8.190311 11.682015 14.707972 8.451882 10.024966 32 H 2.775147 2.359046 6.080660 3.304544 4.075627 33 H 3.334029 3.904389 7.419087 2.568972 2.075253 34 H 3.346785 2.317679 6.385986 3.352949 2.059646 35 H 4.388137 4.965061 6.944441 2.535066 5.202779 36 H 4.787425 3.922628 5.467335 3.117146 5.151433 37 H 3.827398 4.627291 7.092541 3.850668 5.928582 38 H 5.212777 4.584440 6.350309 0.972474 2.488640 39 H 6.458881 4.491709 4.493266 2.328813 3.846631 40 H 6.949297 2.570413 2.608444 5.836262 5.086037 41 H 8.353305 5.191075 2.597685 4.752874 5.390981 42 H 5.823655 3.155197 5.824954 4.845571 2.127998 43 H 2.452359 6.816055 11.106182 6.150569 6.684066 44 H 8.043714 6.192471 6.756515 4.633348 3.130160 45 H 4.439005 8.714937 12.667342 7.041123 8.082577 46 H 4.898489 7.388278 10.112004 3.882925 5.893119 47 H 6.779920 10.859136 14.518439 8.493552 9.732768 48 H 7.108311 9.846422 12.367442 6.149147 8.028090 6 7 8 9 10 6 N 0.000000 7 N 5.130591 0.000000 8 N 6.980628 2.254749 0.000000 9 N 7.612670 10.699597 12.769863 0.000000 10 C 3.203690 2.980867 4.424124 10.335156 0.000000 11 C 2.491527 4.471245 5.864762 10.046491 1.558355 12 C 3.552029 2.430273 3.603374 10.355060 1.549004 13 C 4.652366 3.361869 4.203449 11.780932 1.536038 14 C 3.034624 5.407080 6.926122 10.128311 2.553861 15 C 1.297494 4.929506 6.487945 8.869690 2.547054 16 C 5.509591 4.206075 4.390733 12.886526 2.574251 17 C 5.475979 3.643515 4.508993 12.168140 2.548477 18 C 1.379310 6.027463 7.803334 6.864805 4.411482 19 C 6.842467 5.100143 4.860998 14.184842 3.864185 20 C 6.815485 4.634045 4.966959 13.524315 3.842719 21 C 6.049896 2.199939 1.323682 12.302828 3.533973 22 C 2.314204 6.502492 7.985712 7.765994 4.791808 23 C 7.380760 5.253305 5.111292 14.450146 4.328392 24 C 2.458302 6.739473 8.670714 5.389313 5.516469 25 C 6.441042 1.321873 1.355381 11.804450 4.085038 26 C 3.736073 7.975123 9.822360 4.831795 6.819239 27 C 2.841590 6.462945 8.567576 4.832244 5.547701 28 C 4.873930 8.822124 10.749056 3.509357 7.912658 29 C 4.224174 7.476972 9.611298 3.509702 6.841962 30 C 5.069768 8.600932 10.653688 2.595168 7.923330 31 C 6.470883 9.732069 11.800464 1.160012 9.244857 32 H 3.327990 4.960924 5.978872 10.940287 2.140712 33 H 2.964839 2.720525 4.198850 9.370224 2.164794 34 H 3.992176 3.305066 3.917076 10.999622 2.197761 35 H 2.808729 5.334818 7.110638 9.347865 2.830130 36 H 4.068733 5.512467 6.830425 11.092207 2.771373 37 H 3.274954 6.411612 7.883670 10.194460 3.500355 38 H 3.769797 1.992220 4.082005 9.654094 1.934946 39 H 5.247360 3.538591 4.824854 11.464478 2.713655 40 H 7.577928 5.923272 5.389228 15.027874 4.725702 41 H 7.554952 5.217148 5.567846 13.930188 4.711450 42 H 6.376037 3.227751 2.152911 12.898959 3.925113 43 H 3.356780 7.350635 8.733174 7.730560 5.807946 44 H 7.162060 2.101104 2.150446 12.002967 4.923930 45 H 4.091011 8.431506 10.132237 5.633758 7.126287 46 H 2.472870 5.647847 7.818875 5.649816 4.745244 47 H 5.836528 9.803120 11.670637 3.492224 8.900446 48 H 4.856597 7.561620 9.750115 3.492464 7.155056 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075251 0.000000 15 C 1.507546 2.900953 3.871062 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836905 4.492090 17 C 3.567528 3.638139 1.394850 3.628838 4.912952 18 C 3.672840 4.412552 5.890414 4.293332 2.217686 19 C 4.447604 4.387823 2.448954 4.860085 5.831905 20 C 4.745065 4.797677 2.438531 4.689781 6.168930 21 C 4.829895 2.528359 3.456518 6.032867 5.414466 22 C 3.915445 4.551721 6.182258 4.770521 2.436298 23 C 5.075604 5.073070 2.792453 5.193317 6.529552 24 C 4.941178 5.524697 7.021453 5.352922 3.586028 25 C 5.612394 3.475239 4.082850 6.531304 6.171833 26 C 6.160098 6.704138 8.326889 6.588556 4.722484 27 C 5.226345 5.711741 7.009522 5.442732 4.126750 28 C 7.354070 7.817982 9.424761 7.674237 5.972525 29 C 6.587744 6.982236 8.278075 6.710634 5.511433 30 C 7.538602 7.939829 9.404333 7.728066 6.302939 31 C 8.919310 9.263526 10.706099 9.042072 7.720026 32 H 1.093349 2.820125 2.635360 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184542 2.624783 34 H 2.746592 1.088989 2.863067 4.224717 3.073237 35 H 2.167667 4.191979 3.541154 1.090550 2.755885 36 H 2.171105 4.245463 2.704035 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726263 38 H 3.224551 2.424405 2.713396 3.781108 3.754940 39 H 3.755493 3.879915 2.130492 3.635169 4.939401 40 H 5.160321 5.068084 3.424301 5.640301 6.474507 41 H 5.626251 5.705574 3.422498 5.392884 7.024645 42 H 4.988224 2.864107 3.753016 6.272147 5.569768 43 H 4.950271 5.422299 7.181835 5.813744 3.495925 44 H 6.467462 4.458350 4.880809 7.254568 7.021087 45 H 6.338473 6.921602 8.607567 6.861589 4.845855 46 H 4.583637 5.064667 6.148584 4.728598 3.726977 47 H 8.289278 8.743606 10.415961 8.629983 6.865999 48 H 7.055000 7.381824 8.513945 7.065326 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630828 6.796949 0.000000 19 C 1.383873 2.783068 7.992576 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513231 4.145802 6.840010 4.232417 4.778892 22 C 6.655877 7.280916 1.367531 8.011355 8.551168 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900947 7.770101 1.475710 9.254436 9.142931 25 C 4.685392 4.171398 7.312117 5.296740 4.834332 26 C 9.124460 9.134623 2.509989 10.489715 10.501862 27 C 8.074385 7.529732 2.484105 9.380793 8.907815 28 C 10.313875 10.123486 3.780463 11.671805 11.503572 29 C 9.393248 8.695327 3.763726 10.681426 10.061744 30 C 10.435606 9.928694 4.269673 11.760269 11.305885 31 C 11.783379 11.148093 5.704806 13.093019 12.514811 32 H 2.751401 3.851858 4.310040 3.981756 4.822121 33 H 4.138311 4.472212 3.620777 5.461271 5.724145 34 H 2.923600 4.159667 4.700299 4.202384 5.157163 35 H 4.563401 3.834242 4.110424 5.585236 4.990123 36 H 3.374227 3.007343 5.356606 4.161310 3.855842 37 H 4.556249 4.632461 4.321529 5.524839 5.586084 38 H 3.997422 2.871702 4.913508 5.045309 4.186120 39 H 3.350879 1.082974 6.587735 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410000 41 H 3.839308 2.163299 8.902259 3.399921 1.083116 42 H 3.414563 4.632644 7.091765 4.060824 5.146076 43 H 7.573211 8.317976 2.212404 8.918438 9.575405 44 H 5.569853 4.710404 8.037817 6.064799 5.264539 45 H 9.262239 9.535614 2.740300 10.628126 10.875715 46 H 7.297598 6.559048 2.673466 8.561830 7.928762 47 H 11.253138 11.158435 4.654718 12.618729 12.536240 48 H 9.718662 8.766103 4.630886 10.952982 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793278 8.844617 0.000000 24 C 7.844254 2.537823 9.783692 0.000000 25 C 2.091393 7.716399 5.337610 8.016527 0.000000 26 C 8.969998 3.031381 11.090903 1.400558 9.219876 27 C 7.913383 3.763510 9.722081 1.400302 7.723876 28 C 10.000685 4.411473 12.189543 2.421720 10.039160 29 C 9.061376 4.946471 10.952483 2.422072 8.679397 30 C 10.042773 5.207784 12.128148 2.794146 9.795016 31 C 11.274893 6.618957 13.399865 4.229301 10.875767 32 H 4.832795 4.220994 4.847026 5.694017 5.970494 33 H 3.238776 3.841965 6.110399 4.618971 3.884619 34 H 2.644441 4.520553 5.145934 5.959078 4.136297 35 H 6.343658 4.880910 5.734613 4.919108 6.513713 36 H 6.019740 5.791719 4.337026 6.413610 6.495816 37 H 6.910561 4.656828 5.955437 5.393387 7.551925 38 H 3.704338 5.656444 5.086935 5.589511 3.183995 39 H 4.594717 7.261958 3.369083 7.390197 4.181233 40 H 4.723385 8.516566 2.161418 9.974060 6.027761 41 H 5.582926 9.420946 2.144300 9.812212 5.307576 42 H 1.080323 6.936730 4.875458 8.215081 3.150750 43 H 7.627758 1.079889 9.814904 2.942621 8.521029 44 H 3.135670 8.553288 5.900987 8.606359 1.080418 45 H 9.185497 2.744352 11.344475 2.162237 9.660143 46 H 7.223559 4.025706 8.807931 2.146646 6.914850 47 H 10.900787 5.074525 13.184991 3.404342 11.001698 48 H 9.328806 5.884770 11.093791 3.405026 8.708937 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149695 8.073706 7.528165 8.391182 33 H 5.758943 4.830378 6.833864 6.069115 6.967514 34 H 7.025193 6.364564 8.232621 7.674755 8.519420 35 H 6.212841 4.763133 7.164325 5.943725 7.049523 36 H 7.669941 6.423758 8.739161 7.662499 8.737051 37 H 6.492271 5.654945 7.606798 6.901564 7.786434 38 H 6.949003 5.179051 7.790936 6.255599 7.490763 39 H 8.783243 6.971788 9.664346 8.044710 9.337183 40 H 11.151314 10.207994 12.382139 11.535889 12.559311 41 H 11.193962 9.449622 12.122897 10.524915 11.819775 42 H 9.272483 8.450174 10.385322 9.655748 10.560076 43 H 2.929259 4.299323 4.257653 5.299984 5.282684 44 H 9.813490 8.163148 10.525504 8.999591 10.154488 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281979 3.310862 0.000000 34 H 9.883771 2.593224 1.778188 0.000000 35 H 8.298865 3.058447 4.284842 4.731613 0.000000 36 H 10.024785 2.492397 4.744204 4.530224 1.775857 37 H 9.105316 2.474201 4.898336 4.856635 1.774408 38 H 8.657876 4.034870 2.573319 3.479222 3.482200 39 H 10.487602 4.308069 4.508499 4.616915 3.521174 40 H 13.918779 4.511525 6.141416 4.677857 6.460482 41 H 12.965132 5.798272 6.571214 6.156886 5.546345 42 H 11.840414 4.756654 3.631757 2.540476 6.742615 43 H 6.622558 5.156265 4.672217 5.294768 5.939014 44 H 11.140093 6.907511 4.774930 5.187968 7.120481 45 H 4.583585 6.827927 6.013192 7.077858 6.644978 46 H 4.597191 5.590509 4.285560 5.829654 3.961838 47 H 2.675919 8.947396 7.748254 9.090525 8.164312 48 H 2.675822 8.060444 6.520006 8.177837 6.189124 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816083 0.000000 39 H 3.154546 4.693009 2.392691 0.000000 40 H 4.968661 6.177932 6.022877 4.948371 0.000000 41 H 4.521349 6.287882 4.732909 2.493789 4.298143 42 H 6.245755 7.042996 4.521808 5.253129 4.320207 43 H 6.830251 5.623399 6.644930 8.319753 9.356399 44 H 7.183587 8.308026 3.707792 4.555665 6.826776 45 H 7.949640 6.654794 7.500718 9.294892 11.201948 46 H 5.632628 5.100878 4.220600 5.945022 9.441344 47 H 9.706946 8.492611 8.837137 10.725143 13.291793 48 H 7.933105 7.349415 6.311155 8.010015 11.864735 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464145 7.607844 0.000000 44 H 5.538040 4.166698 9.360905 0.000000 45 H 11.637433 9.366106 2.295029 10.335498 0.000000 46 H 8.426572 7.829613 4.766112 7.324002 4.295010 47 H 13.175875 11.238815 4.714304 11.498324 2.454712 48 H 10.460506 10.016722 6.315916 8.905933 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8568732927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8147587785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000533 -0.000003508 -0.000002343 2 9 0.000000395 -0.000002313 -0.000000346 3 9 -0.000000375 0.000002047 0.000000481 4 8 -0.000000311 0.000001662 0.000000631 5 7 0.000000133 -0.000000934 0.000003406 6 7 -0.000000003 -0.000000436 -0.000001608 7 7 -0.000000069 0.000000570 0.000004194 8 7 0.000000337 -0.000000853 0.000005736 9 7 -0.000000420 0.000001925 -0.000000584 10 6 -0.000000036 0.000000185 0.000000196 11 6 -0.000000006 -0.000000331 -0.000001777 12 6 0.000000335 -0.000001377 0.000001498 13 6 -0.000000142 0.000000687 0.000000269 14 6 -0.000000270 0.000001180 -0.000003139 15 6 0.000000250 -0.000001298 -0.000001959 16 6 0.000000196 -0.000000515 -0.000000082 17 6 -0.000000424 0.000002443 0.000000612 18 6 0.000000245 -0.000001525 -0.000001814 19 6 -0.000000052 -0.000000172 -0.000000030 20 6 -0.000000468 0.000002940 0.000000690 21 6 0.000000424 -0.000001696 0.000004305 22 6 0.000000559 -0.000003360 -0.000002214 23 6 -0.000000243 0.000001598 0.000000516 24 6 0.000000115 -0.000000822 -0.000001610 25 6 0.000000016 0.000000738 0.000005706 26 6 0.000000277 -0.000001792 -0.000002112 27 6 -0.000000172 0.000000919 -0.000000857 28 6 0.000000112 -0.000001107 -0.000001866 29 6 -0.000000300 0.000001591 -0.000000556 30 6 -0.000000144 0.000000617 -0.000001068 31 6 -0.000000162 0.000001395 -0.000000861 32 1 0.000000201 -0.000001427 -0.000002187 33 1 0.000000327 -0.000001514 0.000001674 34 1 0.000000466 -0.000002604 0.000001099 35 1 -0.000000453 0.000002214 -0.000002769 36 1 -0.000000382 0.000001772 -0.000003098 37 1 -0.000000214 0.000000708 -0.000004531 38 1 -0.000000291 0.000001835 0.000001960 39 1 -0.000000578 0.000003466 0.000000831 40 1 0.000000218 -0.000001181 -0.000000168 41 1 -0.000000743 0.000004303 0.000000982 42 1 0.000000586 -0.000002899 0.000003815 43 1 0.000000739 -0.000004437 -0.000002379 44 1 -0.000000149 0.000001671 0.000006716 45 1 0.000000494 -0.000003150 -0.000002661 46 1 -0.000000314 0.000001685 -0.000000473 47 1 0.000000291 -0.000001885 -0.000002211 48 1 -0.000000527 0.000002984 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000023 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= -7.73D-11 DEPred=-5.74D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.94551874D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86793 0.13207 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 3.29750 -0.00000 0.00000 -0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 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3.14074 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00232 0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02393 D103 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13288 0.00000 -0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 -0.00000 0.00000 0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 0.00000 0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 -0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.539188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700342 2.596319 2 9 0 -3.549649 -1.001954 1.765935 3 9 0 -6.991705 -0.957331 -1.399682 4 8 0 -0.814814 0.237142 -1.265065 5 7 0 -2.120072 2.019277 0.700885 6 7 0 1.556013 -1.052328 0.249757 7 7 0 -1.849496 2.725916 -0.421330 8 7 0 -3.659668 3.572219 0.623151 9 7 0 8.633956 0.988866 -1.670921 10 6 0 -1.514319 -0.222095 -0.134175 11 6 0 -0.878587 -1.580407 0.289267 12 6 0 -1.368033 0.817728 1.004587 13 6 0 -2.998792 -0.433061 -0.467713 14 6 0 -0.819075 -2.561706 -0.885880 15 6 0 0.489744 -1.407769 0.898003 16 6 0 -3.943010 -0.807247 0.486976 17 6 0 -3.470927 -0.246556 -1.766910 18 6 0 2.659365 -0.983882 1.074637 19 6 0 -5.286037 -0.989747 0.207553 20 6 0 -4.810025 -0.418981 -2.100401 21 6 0 -3.204809 2.529843 1.300417 22 6 0 2.418027 -1.299712 2.383128 23 6 0 -5.695244 -0.787679 -1.101110 24 6 0 3.954484 -0.573916 0.498169 25 6 0 -2.799868 3.644687 -0.422101 26 6 0 5.152631 -0.726763 1.207141 27 6 0 3.991125 -0.017032 -0.786114 28 6 0 6.358184 -0.324446 0.655378 29 6 0 5.191253 0.386790 -1.349500 30 6 0 6.380392 0.235419 -0.627529 31 6 0 7.626676 0.651814 -1.204646 32 1 0 -1.529855 -1.997158 1.062301 33 1 0 -0.314005 1.082022 1.108748 34 1 0 -1.736501 0.429529 1.952970 35 1 0 -0.160778 -2.178971 -1.666558 36 1 0 -1.815352 -2.714763 -1.307419 37 1 0 -0.436327 -3.526781 -0.545841 38 1 0 -1.013345 1.183808 -1.365629 39 1 0 -2.758278 0.035159 -2.532155 40 1 0 -5.982868 -1.277114 0.984425 41 1 0 -5.163872 -0.271762 -3.113446 42 1 0 -3.614325 2.120796 2.212599 43 1 0 3.102982 -1.306497 3.217965 44 1 0 -2.867294 4.390589 -1.200809 45 1 0 5.153030 -1.174241 2.194743 46 1 0 3.064939 0.097437 -1.336521 47 1 0 7.281093 -0.447598 1.210392 48 1 0 5.210993 0.819613 -2.343215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447670 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599527 4.266338 6.292764 0.000000 5 N 5.073859 3.507970 6.083205 2.957138 0.000000 6 N 2.560102 5.326267 8.705927 3.094873 4.811640 7 N 5.960407 4.644530 6.400453 2.824262 1.353484 8 N 7.159536 4.716048 5.975881 4.772975 2.188156 9 N 9.347887 12.814662 15.748731 9.487310 11.060575 10 C 3.850964 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106401 6.372675 2.392384 3.829940 12 C 3.663104 2.941147 6.368441 2.407167 1.449661 13 C 5.014999 2.369867 4.133616 2.419649 2.855123 14 C 3.920797 4.113512 6.398389 2.824420 5.019544 15 C 1.744963 4.151469 7.839282 3.014376 4.312150 16 C 5.234456 1.352176 3.588390 3.734435 3.370177 17 C 6.251627 3.613560 3.610532 2.746042 3.612315 18 C 2.534283 6.247405 9.963238 4.362914 5.657002 19 C 6.542918 2.333184 2.343834 4.864741 4.395558 20 C 7.400462 4.108158 2.353839 4.134005 4.585646 21 C 5.943268 3.578995 5.813046 4.189302 1.340436 22 C 1.715501 6.006892 10.147411 5.111016 5.868559 23 C 7.498076 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622497 11.116110 5.149078 6.608023 25 C 7.097803 5.190466 6.301248 4.032666 2.089301 26 C 4.705410 8.724544 12.423108 6.530797 7.790331 27 C 4.969006 8.021615 11.040072 4.836429 6.610935 28 C 6.079410 9.992873 13.521959 7.446837 8.796360 29 C 6.287235 9.382852 12.256984 6.008524 7.766890 30 C 6.759307 10.289095 13.447374 7.223395 8.786622 31 C 8.190311 11.682018 14.707973 8.451884 10.024974 32 H 2.775147 2.359047 6.080659 3.304544 4.075626 33 H 3.334028 3.904388 7.419088 2.568972 2.075254 34 H 3.346785 2.317678 6.385987 3.352949 2.059646 35 H 4.388138 4.965060 6.944436 2.535066 5.202779 36 H 4.787424 3.922627 5.467331 3.117148 5.151434 37 H 3.827398 4.627293 7.092539 3.850669 5.928582 38 H 5.212776 4.584439 6.350309 0.972474 2.488640 39 H 6.458880 4.491709 4.493266 2.328813 3.846632 40 H 6.949297 2.570413 2.608444 5.836262 5.086037 41 H 8.353304 5.191075 2.597685 4.752874 5.390983 42 H 5.823654 3.155196 5.824958 4.845572 2.127998 43 H 2.452359 6.816057 11.106182 6.150568 6.684067 44 H 8.043713 6.192471 6.756520 4.633350 3.130160 45 H 4.439005 8.714940 12.667341 7.041124 8.082585 46 H 4.898489 7.388279 10.112004 3.882924 5.893118 47 H 6.779920 10.859140 14.518439 8.493554 9.732778 48 H 7.108311 9.846424 12.367442 6.149148 8.028091 6 7 8 9 10 6 N 0.000000 7 N 5.130593 0.000000 8 N 6.980630 2.254748 0.000000 9 N 7.612670 10.699606 12.769873 0.000000 10 C 3.203691 2.980868 4.424125 10.335159 0.000000 11 C 2.491527 4.471245 5.864763 10.046491 1.558355 12 C 3.552031 2.430273 3.603374 10.355066 1.549004 13 C 4.652366 3.361869 4.203451 11.780934 1.536038 14 C 3.034623 5.407081 6.926123 10.128309 2.553861 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509591 4.206074 4.390734 12.886528 2.574251 17 C 5.475979 3.643516 4.508997 12.168141 2.548477 18 C 1.379310 6.027465 7.803336 6.864805 4.411483 19 C 6.842467 5.100143 4.861001 14.184843 3.864185 20 C 6.815484 4.634047 4.966964 13.524315 3.842718 21 C 6.049898 2.199939 1.323682 12.302837 3.533974 22 C 2.314204 6.502494 7.985713 7.765994 4.791808 23 C 7.380759 5.253306 5.111297 14.450147 4.328392 24 C 2.458302 6.739477 8.670718 5.389313 5.516470 25 C 6.441044 1.321873 1.355381 11.804459 4.085039 26 C 3.736072 7.975130 9.822368 4.831795 6.819241 27 C 2.841591 6.462947 8.567577 4.832245 5.547702 28 C 4.873929 8.822133 10.749065 3.509357 7.912660 29 C 4.224174 7.476975 9.611301 3.509702 6.841963 30 C 5.069768 8.600939 10.653696 2.595168 7.923332 31 C 6.470883 9.732077 11.800473 1.160012 9.244859 32 H 3.327990 4.960924 5.978872 10.940287 2.140712 33 H 2.964842 2.720525 4.198850 9.370231 2.164794 34 H 3.992179 3.305066 3.917076 10.999628 2.197761 35 H 2.808729 5.334817 7.110638 9.347863 2.830130 36 H 4.068733 5.512468 6.830427 11.092206 2.771374 37 H 3.274952 6.411612 7.883671 10.194454 3.500355 38 H 3.769799 1.992221 4.082006 9.654099 1.934946 39 H 5.247359 3.538593 4.824858 11.464478 2.713654 40 H 7.577928 5.923272 5.389230 15.027876 4.725701 41 H 7.554951 5.217150 5.567852 13.930187 4.711450 42 H 6.376039 3.227751 2.152911 12.898968 3.925113 43 H 3.356780 7.350636 8.733175 7.730560 5.807946 44 H 7.162063 2.101104 2.150446 12.002977 4.923932 45 H 4.091010 8.431514 10.132246 5.633758 7.126289 46 H 2.472871 5.647845 7.818872 5.649816 4.745244 47 H 5.836528 9.803130 11.670648 3.492224 8.900449 48 H 4.856598 7.561622 9.750117 3.492464 7.155057 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900954 3.871062 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836904 4.492091 17 C 3.567527 3.638139 1.394850 3.628836 4.912951 18 C 3.672840 4.412554 5.890415 4.293332 2.217686 19 C 4.447603 4.387823 2.448954 4.860083 5.831905 20 C 4.745064 4.797678 2.438531 4.689778 6.168929 21 C 4.829895 2.528359 3.456519 6.032868 5.414467 22 C 3.915445 4.551723 6.182258 4.770521 2.436298 23 C 5.075603 5.073071 2.792453 5.193314 6.529551 24 C 4.941178 5.524700 7.021454 5.352921 3.586028 25 C 5.612395 3.475239 4.082851 6.531305 6.171834 26 C 6.160097 6.704144 8.326891 6.588553 4.722484 27 C 5.226346 5.711743 7.009523 5.442733 4.126750 28 C 7.354070 7.817988 9.424762 7.674234 5.972524 29 C 6.587745 6.982239 8.278076 6.710634 5.511433 30 C 7.538602 7.939834 9.404334 7.728064 6.302939 31 C 8.919310 9.263532 10.706101 9.042070 7.720026 32 H 1.093349 2.820125 2.635360 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184542 2.624783 34 H 2.746592 1.088989 2.863066 4.224716 3.073238 35 H 2.167667 4.191979 3.541152 1.090550 2.755885 36 H 2.171105 4.245463 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726262 38 H 3.224551 2.424405 2.713396 3.781108 3.754940 39 H 3.755492 3.879915 2.130492 3.635167 4.939400 40 H 5.160321 5.068084 3.424301 5.640299 6.474508 41 H 5.626249 5.705575 3.422498 5.392881 7.024643 42 H 4.988224 2.864107 3.753018 6.272147 5.569769 43 H 4.950271 5.422300 7.181835 5.813744 3.495925 44 H 6.467463 4.458351 4.880811 7.254570 7.021088 45 H 6.338471 6.921609 8.607568 6.861584 4.845854 46 H 4.583639 5.064666 6.148584 4.728602 3.726978 47 H 8.289277 8.743614 10.415963 8.629978 6.865998 48 H 7.055001 7.381826 8.513945 7.065328 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630829 6.796948 0.000000 19 C 1.383874 2.783068 7.992577 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145805 6.840012 4.232419 4.778896 22 C 6.655878 7.280916 1.367531 8.011356 8.551167 23 C 2.364894 2.384049 8.635499 1.385959 1.384967 24 C 7.900948 7.770101 1.475710 9.254437 9.142931 25 C 4.685393 4.171402 7.312120 5.296742 4.834337 26 C 9.124462 9.134623 2.509989 10.489716 10.501861 27 C 8.074385 7.529732 2.484105 9.380794 8.907815 28 C 10.313877 10.123486 3.780463 11.671807 11.503572 29 C 9.393249 8.695327 3.763726 10.681427 10.061744 30 C 10.435607 9.928694 4.269673 11.760271 11.305884 31 C 11.783381 11.148094 5.704806 13.093021 12.514812 32 H 2.751401 3.851858 4.310040 3.981756 4.822121 33 H 4.138311 4.472212 3.620780 5.461272 5.724146 34 H 2.923600 4.159667 4.700302 4.202384 5.157164 35 H 4.563399 3.834238 4.110425 5.585233 4.990119 36 H 3.374225 3.007342 5.356606 4.161307 3.855840 37 H 4.556249 4.632460 4.321527 5.524839 5.586082 38 H 3.997421 2.871702 4.913509 5.045309 4.186120 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414564 4.632646 7.091768 4.060826 5.146080 43 H 7.573213 8.317976 2.212404 8.918439 9.575405 44 H 5.569854 4.710409 8.037820 6.064801 5.264544 45 H 9.262240 9.535613 2.740300 10.628127 10.875714 46 H 7.297598 6.559047 2.673466 8.561830 7.928761 47 H 11.253140 11.158435 4.654718 12.618731 12.536240 48 H 9.718663 8.766103 4.630886 10.952983 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793282 8.844617 0.000000 24 C 7.844259 2.537823 9.783692 0.000000 25 C 2.091393 7.716400 5.337614 8.016531 0.000000 26 C 8.970005 3.031381 11.090903 1.400558 9.219884 27 C 7.913384 3.763509 9.722081 1.400302 7.723877 28 C 10.000694 4.411474 12.189543 2.421720 10.039168 29 C 9.061379 4.946471 10.952483 2.422072 8.679400 30 C 10.042780 5.207784 12.128148 2.794146 9.795023 31 C 11.274902 6.618957 13.399866 4.229301 10.875775 32 H 4.832795 4.220993 4.847025 5.694017 5.970494 33 H 3.238776 3.841966 6.110400 4.618975 3.884619 34 H 2.644441 4.520555 5.145935 5.959082 4.136297 35 H 6.343658 4.880910 5.734608 4.919108 6.513713 36 H 6.019741 5.791719 4.337023 6.413609 6.495819 37 H 6.910561 4.656826 5.955435 5.393384 7.551926 38 H 3.704338 5.656445 5.086935 5.589513 3.183996 39 H 4.594719 7.261957 3.369083 7.390197 4.181238 40 H 4.723386 8.516568 2.161418 9.974061 6.027762 41 H 5.582930 9.420945 2.144300 9.812211 5.307582 42 H 1.080323 6.936731 4.875461 8.215085 3.150750 43 H 7.627759 1.079889 9.814904 2.942621 8.521029 44 H 3.135670 8.553289 5.900991 8.606363 1.080418 45 H 9.185506 2.744353 11.344475 2.162237 9.660152 46 H 7.223557 4.025705 8.807931 2.146646 6.914847 47 H 10.900798 5.074526 13.184992 3.404342 11.001709 48 H 9.328808 5.884769 11.093791 3.405026 8.708939 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149696 8.073705 7.528166 8.391182 33 H 5.758950 4.830380 6.833872 6.069118 6.967521 34 H 7.025199 6.364566 8.232627 7.674758 8.519425 35 H 6.212839 4.763136 7.164323 5.943727 7.049522 36 H 7.669938 6.423760 8.739158 7.662501 8.737050 37 H 6.492265 5.654945 7.606790 6.901562 7.786429 38 H 6.949007 5.179052 7.790940 6.255601 7.490767 39 H 8.783242 6.971788 9.664345 8.044710 9.337183 40 H 11.151315 10.207995 12.382141 11.535890 12.559313 41 H 11.193960 9.449621 12.122896 10.524914 11.819774 42 H 9.272490 8.450176 10.385331 9.655752 10.560083 43 H 2.929260 4.299322 4.257654 5.299984 5.282684 44 H 9.813497 8.163149 10.525513 8.999595 10.154496 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281985 3.310861 0.000000 34 H 9.883776 2.593223 1.778188 0.000000 35 H 8.298864 3.058447 4.284843 4.731613 0.000000 36 H 10.024784 2.492396 4.744205 4.530224 1.775857 37 H 9.105311 2.474202 4.898336 4.856635 1.774408 38 H 8.657881 4.034870 2.573320 3.479222 3.482199 39 H 10.487603 4.308069 4.508499 4.616915 3.521170 40 H 13.918781 4.511525 6.141416 4.677857 6.460479 41 H 12.965132 5.798271 6.571215 6.156887 5.546340 42 H 11.840422 4.756654 3.631756 2.540476 6.742614 43 H 6.622558 5.156265 4.672218 5.294770 5.939015 44 H 11.140102 6.907512 4.774929 5.187968 7.120482 45 H 4.583585 6.827925 6.013200 7.077865 6.644974 46 H 4.597192 5.590510 4.285558 5.829653 3.961844 47 H 2.675919 8.947394 7.748263 9.090532 8.164309 48 H 2.675822 8.060445 6.520008 8.177838 6.189127 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980635 4.816083 0.000000 39 H 3.154546 4.693007 2.392691 0.000000 40 H 4.968659 6.177931 6.022876 4.948371 0.000000 41 H 4.521347 6.287880 4.732909 2.493789 4.298143 42 H 6.245756 7.042997 4.521809 5.253132 4.320208 43 H 6.830250 5.623398 6.644930 8.319753 9.356400 44 H 7.183590 8.308028 3.707794 4.555670 6.826778 45 H 7.949635 6.654785 7.500722 9.294892 11.201950 46 H 5.632633 5.100881 4.220599 5.945021 9.441344 47 H 9.706942 8.492602 8.837142 10.725142 13.291795 48 H 7.933108 7.349416 6.311156 8.010015 11.864736 41 42 43 44 45 41 H 0.000000 42 H 6.040877 0.000000 43 H 10.464144 7.607846 0.000000 44 H 5.538047 4.166698 9.360905 0.000000 45 H 11.637432 9.366115 2.295032 10.335507 0.000000 46 H 8.426571 7.829611 4.766111 7.323999 4.295010 47 H 13.175874 11.238826 4.714305 11.498335 2.454712 48 H 10.460506 10.016724 6.315914 8.905935 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833829 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8566674083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8145529005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2404 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3440 2643. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000557 -0.000003571 -0.000002359 2 9 0.000000390 -0.000002318 -0.000000365 3 9 -0.000000356 0.000002065 0.000000497 4 8 -0.000000277 0.000001676 0.000000631 5 7 0.000000200 -0.000000935 0.000003372 6 7 0.000000073 -0.000000438 -0.000001656 7 7 0.000000044 0.000000614 0.000004223 8 7 0.000000293 -0.000000793 0.000005785 9 7 -0.000000402 0.000001976 -0.000000585 10 6 -0.000000033 0.000000175 0.000000191 11 6 0.000000020 -0.000000370 -0.000001790 12 6 0.000000284 -0.000001347 0.000001530 13 6 -0.000000122 0.000000668 0.000000240 14 6 -0.000000278 0.000001166 -0.000003150 15 6 0.000000167 -0.000001228 -0.000001879 16 6 0.000000101 -0.000000563 -0.000000050 17 6 -0.000000413 0.000002444 0.000000626 18 6 0.000000225 -0.000001534 -0.000001853 19 6 0.000000026 -0.000000161 0.000000045 20 6 -0.000000511 0.000002941 0.000000698 21 6 0.000000418 -0.000001667 0.000004281 22 6 0.000000560 -0.000003317 -0.000002202 23 6 -0.000000271 0.000001626 0.000000433 24 6 0.000000100 -0.000000816 -0.000001601 25 6 -0.000000061 0.000000620 0.000005696 26 6 0.000000270 -0.000001798 -0.000002091 27 6 -0.000000183 0.000000877 -0.000000852 28 6 0.000000133 -0.000001082 -0.000001753 29 6 -0.000000344 0.000001583 -0.000000616 30 6 -0.000000175 0.000000630 -0.000001077 31 6 -0.000000138 0.000001367 -0.000000865 32 1 0.000000214 -0.000001419 -0.000002206 33 1 0.000000306 -0.000001513 0.000001657 34 1 0.000000486 -0.000002611 0.000001107 35 1 -0.000000448 0.000002213 -0.000002770 36 1 -0.000000377 0.000001778 -0.000003099 37 1 -0.000000226 0.000000709 -0.000004521 38 1 -0.000000278 0.000001833 0.000001953 39 1 -0.000000589 0.000003451 0.000000824 40 1 0.000000207 -0.000001184 -0.000000174 41 1 -0.000000749 0.000004317 0.000000983 42 1 0.000000590 -0.000002894 0.000003823 43 1 0.000000742 -0.000004449 -0.000002380 44 1 -0.000000145 0.000001658 0.000006704 45 1 0.000000491 -0.000003107 -0.000002667 46 1 -0.000000295 0.000001627 -0.000000496 47 1 0.000000290 -0.000001830 -0.000002197 48 1 -0.000000513 0.000002932 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001847 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 0.000000056 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= 3.14D-11 DEPred=-1.54D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00213 0.00353 0.00585 0.00708 0.00862 Eigenvalues --- 0.00898 0.01396 0.01453 0.01546 0.01863 Eigenvalues --- 0.01870 0.01960 0.02102 0.02107 0.02130 Eigenvalues --- 0.02150 0.02167 0.02194 0.02200 0.02209 Eigenvalues --- 0.02213 0.02228 0.02250 0.02268 0.02279 Eigenvalues --- 0.02285 0.02330 0.02389 0.02508 0.02524 Eigenvalues --- 0.02756 0.02931 0.03393 0.03684 0.04129 Eigenvalues --- 0.05106 0.05370 0.05518 0.05600 0.05698 Eigenvalues --- 0.05733 0.06093 0.06493 0.06609 0.07772 Eigenvalues --- 0.08134 0.08301 0.08814 0.09367 0.12747 Eigenvalues --- 0.14693 0.15445 0.15844 0.15956 0.15979 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16054 0.16140 0.16236 0.16776 0.17363 Eigenvalues --- 0.18130 0.20039 0.21966 0.22107 0.22389 Eigenvalues --- 0.22862 0.23117 0.23419 0.24116 0.24450 Eigenvalues --- 0.24829 0.24986 0.25089 0.25274 0.25553 Eigenvalues --- 0.25835 0.25923 0.27074 0.27749 0.28291 Eigenvalues --- 0.29095 0.29507 0.30003 0.31473 0.32396 Eigenvalues --- 0.32848 0.33298 0.34285 0.34517 0.34540 Eigenvalues --- 0.34700 0.34712 0.34869 0.35208 0.35445 Eigenvalues --- 0.35490 0.35503 0.35633 0.35648 0.35712 Eigenvalues --- 0.35825 0.36032 0.36089 0.36176 0.36319 Eigenvalues --- 0.36893 0.41163 0.42198 0.42625 0.42750 Eigenvalues --- 0.43597 0.43651 0.45052 0.46043 0.46532 Eigenvalues --- 0.46899 0.47452 0.47692 0.47833 0.48406 Eigenvalues --- 0.48972 0.49159 0.50504 0.51576 0.52367 Eigenvalues --- 0.53610 0.54417 0.56098 0.57468 0.62734 Eigenvalues --- 0.65321 0.68328 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.04523569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12814407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 0.00000 0.00000 0.00000 1.94872 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11329 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11164 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.822382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700350 2.596312 2 9 0 -3.549636 -1.002005 1.765922 3 9 0 -6.991711 -0.957266 -1.399671 4 8 0 -0.814803 0.237150 -1.265055 5 7 0 -2.120072 2.019267 0.700904 6 7 0 1.556018 -1.052335 0.249752 7 7 0 -1.849505 2.725909 -0.421311 8 7 0 -3.659703 3.572174 0.623156 9 7 0 8.633959 0.988861 -1.670923 10 6 0 -1.514315 -0.222096 -0.134173 11 6 0 -0.878582 -1.580412 0.289257 12 6 0 -1.368029 0.817719 1.004599 13 6 0 -2.998788 -0.433055 -0.467714 14 6 0 -0.819066 -2.561698 -0.885900 15 6 0 0.489748 -1.407777 0.897997 16 6 0 -3.943003 -0.807264 0.486971 17 6 0 -3.470929 -0.246508 -1.766901 18 6 0 2.659367 -0.983886 1.074633 19 6 0 -5.286032 -0.989748 0.207550 20 6 0 -4.810032 -0.418912 -2.100390 21 6 0 -3.204825 2.529809 1.300426 22 6 0 2.418027 -1.299714 2.383125 23 6 0 -5.695246 -0.787635 -1.101105 24 6 0 3.954488 -0.573921 0.498167 25 6 0 -2.799899 3.644657 -0.422092 26 6 0 5.152624 -0.726675 1.207180 27 6 0 3.991142 -0.017134 -0.786158 28 6 0 6.358177 -0.324359 0.655416 29 6 0 5.191270 0.386685 -1.349545 30 6 0 6.380396 0.235410 -0.627534 31 6 0 7.626680 0.651805 -1.204651 32 1 0 -1.529851 -1.997171 1.062285 33 1 0 -0.314001 1.082013 1.108759 34 1 0 -1.736494 0.429512 1.952980 35 1 0 -0.160756 -2.178962 -1.666567 36 1 0 -1.815340 -2.714740 -1.307451 37 1 0 -0.436332 -3.526780 -0.545866 38 1 0 -1.013344 1.183816 -1.365616 39 1 0 -2.758285 0.035227 -2.532143 40 1 0 -5.982862 -1.277133 0.984415 41 1 0 -5.163884 -0.271657 -3.113428 42 1 0 -3.614337 2.120758 2.212608 43 1 0 3.102978 -1.306501 3.217965 44 1 0 -2.867336 4.390555 -1.200803 45 1 0 5.153015 -1.174073 2.194817 46 1 0 3.064966 0.097262 -1.336595 47 1 0 7.281076 -0.447437 1.210462 48 1 0 5.211019 0.819434 -2.343293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447653 0.000000 3 F 8.755889 4.676630 0.000000 4 O 4.599518 4.266338 6.292769 0.000000 5 N 5.073848 3.507991 6.083177 2.957137 0.000000 6 N 2.560102 5.326256 8.705936 3.094868 4.811643 7 N 5.960400 4.644543 6.400411 2.824258 1.353484 8 N 7.159529 4.716052 5.975780 4.772964 2.188157 9 N 9.347888 12.814657 15.748733 9.487303 11.060582 10 C 3.850958 2.891565 5.669553 1.406811 2.467388 11 C 2.834395 3.106384 6.372687 2.392381 3.829939 12 C 3.663093 2.941159 6.368429 2.407166 1.449661 13 C 5.014996 2.369866 4.133615 2.419652 2.855117 14 C 3.920802 4.113492 6.398415 2.824417 5.019542 15 C 1.744962 4.151453 7.839290 3.014371 4.312149 16 C 5.234449 1.352175 3.588390 3.734438 3.370182 17 C 6.251631 3.613559 3.610532 2.746048 3.612287 18 C 2.534284 6.247394 9.963243 4.362905 5.656999 19 C 6.542914 2.333183 2.343834 4.864744 4.395551 20 C 7.400470 4.108158 2.353839 4.134012 4.585613 21 C 5.943258 3.579007 5.812979 4.189294 1.340437 22 C 1.715500 6.006877 10.147413 5.111004 5.868546 23 C 7.498080 3.587400 1.341171 4.989568 4.889561 24 C 3.981525 7.622488 11.116115 5.149071 6.608025 25 C 7.097796 5.190470 6.301163 4.032654 2.089301 26 C 4.705409 8.724524 12.423112 6.530781 7.790289 27 C 4.969010 8.021622 11.040078 4.836437 6.610992 28 C 6.079410 9.992856 13.521962 7.446821 8.796326 29 C 6.287239 9.382858 12.256988 6.008529 7.766942 30 C 6.759309 10.289090 13.447377 7.223388 8.786629 31 C 8.190312 11.682013 14.707974 8.451877 10.024982 32 H 2.775150 2.359023 6.080671 3.304542 4.075626 33 H 3.334018 3.904398 7.419076 2.568967 2.075254 34 H 3.346772 2.317696 6.385979 3.352949 2.059646 35 H 4.388134 4.965049 6.944475 2.535072 5.202784 36 H 4.787433 3.922610 5.467361 3.117134 5.151424 37 H 3.827411 4.627258 7.092559 3.850669 5.928579 38 H 5.212770 4.584443 6.350297 0.972474 2.488641 39 H 6.458890 4.491709 4.493266 2.328820 3.846599 40 H 6.949293 2.570416 2.608440 5.836266 5.086037 41 H 8.353316 5.191075 2.597686 4.752880 5.390942 42 H 5.823642 3.155212 5.824899 4.845565 2.127998 43 H 2.452356 6.816041 11.106182 6.150556 6.684053 44 H 8.043707 6.192471 6.756420 4.633334 3.130160 45 H 4.439002 8.714912 12.667349 7.041102 8.082511 46 H 4.898495 7.388298 10.112011 3.882949 5.893226 47 H 6.779918 10.859116 14.518443 8.493533 9.732721 48 H 7.108316 9.846439 12.367446 6.149162 8.028177 6 7 8 9 10 6 N 0.000000 7 N 5.130598 0.000000 8 N 6.980635 2.254749 0.000000 9 N 7.612669 10.699621 12.769904 0.000000 10 C 3.203691 2.980862 4.424107 10.335158 0.000000 11 C 2.491527 4.471241 5.864748 10.046488 1.558355 12 C 3.552034 2.430273 3.603373 10.355070 1.549004 13 C 4.652368 3.361854 4.203411 11.780933 1.536039 14 C 3.034618 5.407073 6.926100 10.128298 2.553861 15 C 1.297495 4.929507 6.487943 8.869690 2.547053 16 C 5.509589 4.206070 4.390705 12.886526 2.574251 17 C 5.475988 3.643473 4.508919 12.168142 2.548478 18 C 1.379309 6.027467 7.803344 6.864806 4.411480 19 C 6.842467 5.100127 4.860947 14.184841 3.864184 20 C 6.815496 4.633997 4.966863 13.524318 3.842720 21 C 6.049901 2.199938 1.323682 12.302856 3.533962 22 C 2.314203 6.502487 7.985712 7.765996 4.791801 23 C 7.380766 5.253270 5.111209 14.450147 4.328392 24 C 2.458301 6.739484 8.670734 5.389313 5.516469 25 C 6.441050 1.321873 1.355382 11.804489 4.085022 26 C 3.736080 7.975094 9.822336 4.831794 6.819230 27 C 2.841581 6.463014 8.567656 4.832244 5.547716 28 C 4.873935 8.822104 10.749043 3.509357 7.912650 29 C 4.224167 7.477038 9.611380 3.509702 6.841974 30 C 5.069767 8.600953 10.653723 2.595168 7.923331 31 C 6.470882 9.732091 11.800503 1.160012 9.244858 32 H 3.327989 4.960919 5.978855 10.940286 2.140711 33 H 2.964845 2.720529 4.198861 9.370235 2.164794 34 H 3.992179 3.305067 3.917077 10.999630 2.197763 35 H 2.808715 5.334819 7.110628 9.347841 2.830137 36 H 4.068726 5.512447 6.830389 11.092188 2.771367 37 H 3.274958 6.411607 7.883647 10.194457 3.500354 38 H 3.769802 1.992218 4.081996 9.654102 1.934945 39 H 5.247374 3.538540 4.824776 11.464482 2.713658 40 H 7.577927 5.923264 5.389189 15.027875 4.725702 41 H 7.554967 5.217088 5.567734 13.930191 4.711452 42 H 6.376040 3.227750 2.152911 12.898983 3.925103 43 H 3.356780 7.350629 8.733176 7.730567 5.807939 44 H 7.162068 2.101103 2.150446 12.003014 4.923913 45 H 4.091025 8.431445 10.132175 5.633756 7.126271 46 H 2.472851 5.647969 7.819003 5.649815 4.745273 47 H 5.836536 9.803077 11.670598 3.492223 8.900433 48 H 4.856586 7.561724 9.750237 3.492464 7.155076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526798 2.528145 0.000000 14 C 1.532142 3.910985 3.075255 0.000000 15 C 1.507545 2.900953 3.871064 2.495358 0.000000 16 C 3.166627 3.088528 1.393914 3.836900 4.492086 17 C 3.567541 3.638129 1.394849 3.628863 4.912961 18 C 3.672839 4.412551 5.890414 4.293329 2.217686 19 C 4.447603 4.387821 2.448954 4.860088 5.831904 20 C 4.745081 4.797666 2.438531 4.689811 6.168942 21 C 4.829885 2.528357 3.456492 6.032854 5.414463 22 C 3.915444 4.551711 6.182254 4.770524 2.436297 23 C 5.075613 5.073062 2.792453 5.193337 6.529558 24 C 4.941177 5.524700 7.021454 5.352916 3.586029 25 C 5.612381 3.475238 4.082815 6.531284 6.171832 26 C 6.160105 6.704111 8.326884 6.588579 4.722489 27 C 5.226334 5.711786 7.009531 5.442689 4.126746 28 C 7.354075 7.817961 9.424756 7.674253 5.972529 29 C 6.587735 6.982276 8.278083 6.710594 5.511429 30 C 7.538600 7.939838 9.404334 7.728054 6.302940 31 C 8.919307 9.263536 10.706100 9.042058 7.720026 32 H 1.093349 2.820127 2.635362 2.149263 2.110250 33 H 2.842330 1.091639 3.462482 4.184541 2.624783 34 H 2.746594 1.088989 2.863070 4.224720 3.073236 35 H 2.167668 4.191984 3.541167 1.090550 2.755878 36 H 2.171104 4.245460 2.704033 1.092561 3.447547 37 H 2.163647 4.706025 4.017889 1.092470 2.726268 38 H 3.224550 2.424407 2.713391 3.781104 3.754941 39 H 3.755512 3.879903 2.130492 3.635204 4.939416 40 H 5.160320 5.068086 3.424302 5.640300 6.474505 41 H 5.626270 5.705559 3.422498 5.392923 7.024660 42 H 4.988215 2.864105 3.752996 6.272136 5.569764 43 H 4.950270 5.422287 7.181830 5.813747 3.495923 44 H 6.467446 4.458349 4.880770 7.254543 7.021085 45 H 6.338488 6.921551 8.607559 6.861637 4.845866 46 H 4.583618 5.064749 6.148602 4.728520 3.726968 47 H 8.289286 8.743570 10.415954 8.630013 6.866005 48 H 7.054986 7.381887 8.513957 7.065265 6.144658 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630825 6.796954 0.000000 19 C 1.383872 2.783067 7.992574 0.000000 20 C 2.756264 1.390731 8.135840 2.424668 0.000000 21 C 3.513215 4.145751 6.840014 4.232385 4.778828 22 C 6.655871 7.280918 1.367532 8.011350 8.551173 23 C 2.364894 2.384049 8.635503 1.385960 1.384966 24 C 7.900945 7.770106 1.475711 9.254436 9.142939 25 C 4.685369 4.171326 7.312127 5.296698 4.834244 26 C 9.124452 9.134626 2.509991 10.489710 10.501869 27 C 8.074393 7.529740 2.484105 9.380800 8.907822 28 C 10.313868 10.123488 3.780464 11.671801 11.503577 29 C 9.393256 8.695333 3.763727 10.681432 10.061749 30 C 10.435606 9.928697 4.269674 11.760269 11.305889 31 C 11.783379 11.148095 5.704806 13.093019 12.514814 32 H 2.751394 3.851870 4.310040 3.981755 4.822137 33 H 4.138314 4.472201 3.620777 5.461269 5.724133 34 H 2.923608 4.159662 4.700297 4.202386 5.157157 35 H 4.563406 3.834279 4.110411 5.585249 4.990165 36 H 3.374221 3.007364 5.356602 4.161314 3.855873 37 H 4.556234 4.632483 4.321537 5.524832 5.586112 38 H 3.997422 2.871686 4.913508 5.045304 4.186104 39 H 3.350880 1.082974 6.587745 3.866006 2.145302 40 H 2.151570 3.865454 8.647674 1.082442 3.410000 41 H 3.839309 2.163299 8.902269 3.399922 1.083117 42 H 3.414551 4.632602 7.091767 4.060796 5.146023 43 H 7.573204 8.317976 2.212406 8.918431 9.575408 44 H 5.569826 4.710323 8.037828 6.064751 5.264437 45 H 9.262226 9.535617 2.740303 10.628119 10.875724 46 H 7.297615 6.559060 2.673465 8.561842 7.928771 47 H 11.253127 11.158435 4.654720 12.618722 12.536245 48 H 9.718676 8.766110 4.630886 10.952992 10.100196 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793223 8.844619 0.000000 24 C 7.844267 2.537825 9.783696 0.000000 25 C 2.091392 7.716398 5.337538 8.016547 0.000000 26 C 8.969969 3.031376 11.090905 1.400558 9.219853 27 C 7.913451 3.763517 9.722087 1.400302 7.723956 28 C 10.000666 4.411471 12.189544 2.421720 10.039147 29 C 9.061443 4.946478 10.952488 2.422072 8.679478 30 C 10.042797 5.207787 12.128150 2.794146 9.795050 31 C 11.274920 6.618960 13.399866 4.229301 10.875804 32 H 4.832784 4.220995 4.847035 5.694018 5.970479 33 H 3.238783 3.841954 6.110391 4.618976 3.884628 34 H 2.644441 4.520541 5.145931 5.959080 4.136297 35 H 6.343653 4.880902 5.734642 4.919091 6.513704 36 H 6.019717 5.791722 4.337048 6.413601 6.495780 37 H 6.910545 4.656842 5.955450 5.393392 7.551906 38 H 3.704332 5.656438 5.086924 5.589515 3.183985 39 H 4.594663 7.261965 3.369082 7.390207 4.181153 40 H 4.723363 8.516563 2.161418 9.974060 6.027730 41 H 5.582852 9.420954 2.144300 9.812221 5.307470 42 H 1.080323 6.936722 4.875410 8.215090 3.150749 43 H 7.627753 1.079889 9.814903 2.942625 8.521029 44 H 3.135669 8.553290 5.900904 8.606381 1.080418 45 H 9.185432 2.744340 11.344479 2.162237 9.660084 46 H 7.223673 4.025716 8.807940 2.146646 6.914981 47 H 10.900744 5.074521 13.184992 3.404343 11.001660 48 H 9.328907 5.884778 11.093797 3.405026 8.709060 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435155 32 H 6.803721 6.149687 8.073712 7.528158 8.391181 33 H 5.758908 4.830434 6.833839 6.069164 6.967525 34 H 7.025164 6.364604 8.232599 7.674791 8.519427 35 H 6.212854 4.763074 7.164331 5.943671 7.049500 36 H 7.669960 6.423711 8.739173 7.662454 8.737034 37 H 6.492317 5.654899 7.606834 6.901523 7.786432 38 H 6.948986 5.179086 7.790923 6.255630 7.490770 39 H 8.783251 6.971798 9.664352 8.044718 9.337189 40 H 11.151308 10.208001 12.382135 11.535896 12.559312 41 H 11.193973 9.449629 12.122906 10.524919 11.819780 42 H 9.272451 8.450236 10.385300 9.655809 10.560096 43 H 2.929250 4.299338 4.257650 5.299999 5.282691 44 H 9.813469 8.163233 10.525495 8.999680 10.154527 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146694 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408297 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.281990 3.310864 0.000000 34 H 9.883778 2.593228 1.778188 0.000000 35 H 8.298841 3.058448 4.284842 4.731618 0.000000 36 H 10.024765 2.492401 4.744199 4.530227 1.775858 37 H 9.105313 2.474195 4.898339 4.856635 1.774409 38 H 8.657884 4.034868 2.573320 3.479224 3.482205 39 H 10.487606 4.308086 4.508486 4.616909 3.521223 40 H 13.918780 4.511522 6.141418 4.677862 6.460490 41 H 12.965136 5.798291 6.571199 6.156877 5.546396 42 H 11.840436 4.756644 3.631761 2.540474 6.742611 43 H 6.622565 5.156266 4.672205 5.294754 5.939006 44 H 11.140136 6.907494 4.774939 5.187968 7.120468 45 H 4.583583 6.827943 6.013128 7.077804 6.645016 46 H 4.597191 5.590493 4.285663 5.829727 3.961737 47 H 2.675919 8.947405 7.748210 9.090486 8.164333 48 H 2.675821 8.060431 6.520081 8.177893 6.189047 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980618 4.816082 0.000000 39 H 3.154573 4.693043 2.392668 0.000000 40 H 4.968663 6.177919 6.022876 4.948371 0.000000 41 H 4.521389 6.287921 4.732888 2.493788 4.298142 42 H 6.245738 7.042981 4.521804 5.253087 4.320188 43 H 6.830254 5.623413 6.644923 8.319758 9.356393 44 H 7.183543 8.308004 3.707779 4.555573 6.826739 45 H 7.949686 6.654875 7.500687 9.294903 11.201939 46 H 5.632547 5.100787 4.220669 5.945034 9.441358 47 H 9.706973 8.492669 8.837113 10.725149 13.291785 48 H 7.933037 7.349346 6.311206 8.010022 11.864747 41 42 43 44 45 41 H 0.000000 42 H 6.040811 0.000000 43 H 10.464150 7.607835 0.000000 44 H 5.537914 4.166697 9.360908 0.000000 45 H 11.637449 9.366039 2.294999 10.335442 0.000000 46 H 8.426578 7.829716 4.766132 7.324139 4.295011 47 H 13.175885 11.238769 4.714294 11.498288 2.454710 48 H 10.460507 10.016815 6.315934 8.906066 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833853 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8584999588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8163853401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2551 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000467 -0.000003264 -0.000002231 2 9 0.000000486 -0.000002476 0.000000042 3 9 -0.000000598 0.000001960 0.000000286 4 8 -0.000001097 0.000001623 0.000000510 5 7 -0.000001028 -0.000000492 0.000003626 6 7 -0.000000836 -0.000001119 -0.000001185 7 7 -0.000000189 0.000000488 0.000003845 8 7 0.000000719 -0.000001424 0.000005602 9 7 -0.000000810 0.000001681 -0.000000491 10 6 0.000000402 -0.000000212 0.000000213 11 6 0.000000087 -0.000000328 -0.000001768 12 6 0.000000624 -0.000001543 0.000001203 13 6 -0.000000167 0.000000681 0.000000760 14 6 -0.000000319 0.000001290 -0.000003016 15 6 0.000000718 -0.000000975 -0.000002764 16 6 0.000001045 0.000000009 -0.000000615 17 6 -0.000000714 0.000002632 0.000000295 18 6 0.000000725 -0.000000872 -0.000001224 19 6 -0.000001054 -0.000000172 -0.000000720 20 6 0.000000026 0.000002872 0.000000553 21 6 0.000000572 -0.000001613 0.000004689 22 6 0.000000550 -0.000003775 -0.000002357 23 6 0.000000080 0.000001512 0.000001411 24 6 0.000000167 -0.000001001 -0.000001681 25 6 0.000000498 0.000001077 0.000005681 26 6 0.000000173 -0.000001754 -0.000002353 27 6 -0.000000175 0.000001044 -0.000000650 28 6 -0.000000091 -0.000000973 -0.000002345 29 6 -0.000000034 0.000001496 -0.000000421 30 6 -0.000000250 0.000000459 -0.000000920 31 6 0.000000401 0.000001785 -0.000001008 32 1 0.000000082 -0.000001567 -0.000001992 33 1 0.000000363 -0.000001360 0.000001752 34 1 0.000000277 -0.000002597 0.000001076 35 1 -0.000000539 0.000002183 -0.000002706 36 1 -0.000000504 0.000001679 -0.000003212 37 1 -0.000000141 0.000000645 -0.000004640 38 1 -0.000000074 0.000002034 0.000001924 39 1 -0.000000504 0.000003382 0.000000810 40 1 0.000000411 -0.000001165 -0.000000055 41 1 -0.000000717 0.000004258 0.000001041 42 1 0.000000464 -0.000002991 0.000003823 43 1 0.000000852 -0.000004435 -0.000002399 44 1 -0.000000193 0.000001722 0.000006787 45 1 0.000000461 -0.000003205 -0.000002480 46 1 -0.000000394 0.000001697 -0.000000532 47 1 0.000000284 -0.000001878 -0.000002178 48 1 -0.000000507 0.000002981 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000825 RMS 0.000000189 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 192 209 218 221 224 244 DE= 1.29D-10 DEPred=-4.82D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42782 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.12374988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.84723675D-03 Quartic linear search produced a step of -0.87740. Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 -0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 0.00000 -0.00000 2.58426 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93198 0.00000 0.00000 -0.00000 0.00000 1.93198 A22 1.89675 -0.00000 -0.00000 0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94872 -0.00000 -0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 -0.00000 0.00000 -0.00000 1.98580 A37 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 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0.00000 1.92987 D64 -1.22258 0.00000 0.00001 -0.00000 0.00000 -1.22258 D65 -2.17091 -0.00000 0.00001 -0.00000 0.00000 -2.17090 D66 0.95983 -0.00000 0.00001 -0.00000 0.00000 0.95983 D67 -0.10486 -0.00000 0.00001 -0.00000 0.00000 -0.10486 D68 3.02587 -0.00000 0.00001 -0.00000 0.00000 3.02588 D69 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D70 3.13074 0.00000 0.00001 -0.00000 0.00001 3.13075 D71 -3.13995 -0.00000 -0.00000 -0.00000 -0.00001 -3.13995 D72 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13263 -0.00000 -0.00001 0.00000 -0.00001 -3.13264 D74 0.01636 -0.00000 -0.00001 0.00000 -0.00001 0.01636 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13142 0.00000 0.00000 -0.00000 0.00000 -3.13141 D77 3.13842 0.00000 0.00001 0.00000 0.00001 3.13843 D78 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00286 0.00000 0.00000 -0.00000 0.00000 0.00287 D80 -3.13720 -0.00000 -0.00000 -0.00000 -0.00000 -3.13720 D81 0.00044 0.00000 0.00000 -0.00000 0.00000 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3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 0.00000 0.02393 D103 0.00928 -0.00000 -0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13288 0.00000 -0.00000 -0.00000 -0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D119 3.13385 0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.827383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700338 2.596318 2 9 0 -3.549649 -1.001963 1.765932 3 9 0 -6.991706 -0.957319 -1.399684 4 8 0 -0.814811 0.237142 -1.265062 5 7 0 -2.120073 2.019273 0.700889 6 7 0 1.556014 -1.052334 0.249755 7 7 0 -1.849498 2.725913 -0.421326 8 7 0 -3.659668 3.572215 0.623158 9 7 0 8.633955 0.988867 -1.670922 10 6 0 -1.514319 -0.222097 -0.134175 11 6 0 -0.878587 -1.580410 0.289266 12 6 0 -1.368033 0.817724 1.004590 13 6 0 -2.998792 -0.433061 -0.467714 14 6 0 -0.819075 -2.561707 -0.885883 15 6 0 0.489745 -1.407772 0.898001 16 6 0 -3.943010 -0.807250 0.486973 17 6 0 -3.470926 -0.246550 -1.766910 18 6 0 2.659365 -0.983882 1.074636 19 6 0 -5.286037 -0.989746 0.207550 20 6 0 -4.810025 -0.418971 -2.100402 21 6 0 -3.204808 2.529839 1.300423 22 6 0 2.418026 -1.299706 2.383128 23 6 0 -5.695244 -0.787672 -1.101113 24 6 0 3.954484 -0.573917 0.498168 25 6 0 -2.799871 3.644684 -0.422096 26 6 0 5.152629 -0.726749 1.207147 27 6 0 3.991127 -0.017049 -0.786122 28 6 0 6.358182 -0.324431 0.655384 29 6 0 5.191255 0.386772 -1.349508 30 6 0 6.380392 0.235418 -0.627531 31 6 0 7.626676 0.651813 -1.204648 32 1 0 -1.529854 -1.997162 1.062299 33 1 0 -0.314005 1.082018 1.108752 34 1 0 -1.736502 0.429524 1.952972 35 1 0 -0.160781 -2.178969 -1.666563 36 1 0 -1.815353 -2.714766 -1.307419 37 1 0 -0.436322 -3.526781 -0.545847 38 1 0 -1.013344 1.183808 -1.365625 39 1 0 -2.758277 0.035168 -2.532154 40 1 0 -5.982868 -1.277116 0.984420 41 1 0 -5.163872 -0.271746 -3.113446 42 1 0 -3.614323 2.120793 2.212605 43 1 0 3.102979 -1.306486 3.217966 44 1 0 -2.867298 4.390585 -1.200804 45 1 0 5.153027 -1.174213 2.194755 46 1 0 3.064943 0.097407 -1.336534 47 1 0 7.281089 -0.447570 1.210403 48 1 0 5.210996 0.819582 -2.343229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599522 4.266338 6.292765 0.000000 5 N 5.073851 3.507973 6.083200 2.957138 0.000000 6 N 2.560102 5.326268 8.705929 3.094872 4.811643 7 N 5.960400 4.644531 6.400444 2.824261 1.353484 8 N 7.159528 4.716052 5.975873 4.772976 2.188156 9 N 9.347887 12.814663 15.748730 9.487307 11.060576 10 C 3.850960 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106399 6.372677 2.392383 3.829940 12 C 3.663096 2.941148 6.368439 2.407167 1.449661 13 C 5.014997 2.369867 4.133616 2.419650 2.855122 14 C 3.920800 4.113509 6.398393 2.824420 5.019544 15 C 1.744963 4.151468 7.839284 3.014374 4.312150 16 C 5.234454 1.352176 3.588390 3.734436 3.370177 17 C 6.251626 3.613560 3.610532 2.746043 3.612311 18 C 2.534283 6.247405 9.963239 4.362910 5.657000 19 C 6.542918 2.333184 2.343834 4.864741 4.395557 20 C 7.400462 4.108158 2.353839 4.134006 4.585641 21 C 5.943260 3.579000 5.813042 4.189303 1.340436 22 C 1.715500 6.006890 10.147411 5.111011 5.868551 23 C 7.498077 3.587400 1.341171 4.989563 4.889581 24 C 3.981524 7.622497 11.116110 5.149075 6.608023 25 C 7.097795 5.190468 6.301237 4.032666 2.089301 26 C 4.705410 8.724542 12.423108 6.530793 7.790323 27 C 4.969007 8.021617 11.040072 4.836429 6.610944 28 C 6.079410 9.992872 13.521959 7.446833 8.796353 29 C 6.287236 9.382855 12.256983 6.008524 7.766898 30 C 6.759307 10.289096 13.447373 7.223392 8.786623 31 C 8.190311 11.682018 14.707971 8.451882 10.024975 32 H 2.775148 2.359044 6.080663 3.304544 4.075625 33 H 3.334019 3.904389 7.419086 2.568972 2.075254 34 H 3.346778 2.317680 6.385985 3.352949 2.059646 35 H 4.388143 4.965056 6.944435 2.535064 5.202777 36 H 4.787426 3.922622 5.467336 3.117152 5.151435 37 H 3.827403 4.627292 7.092547 3.850668 5.928582 38 H 5.212771 4.584440 6.350307 0.972474 2.488640 39 H 6.458879 4.491709 4.493266 2.328814 3.846628 40 H 6.949297 2.570414 2.608443 5.836263 5.086036 41 H 8.353305 5.191075 2.597685 4.752875 5.390977 42 H 5.823646 3.155203 5.824957 4.845573 2.127998 43 H 2.452358 6.816054 11.106181 6.150562 6.684057 44 H 8.043706 6.192471 6.756506 4.633349 3.130160 45 H 4.439005 8.714937 12.667342 7.041118 8.082571 46 H 4.898490 7.388283 10.112003 3.882927 5.893136 47 H 6.779920 10.859137 14.518439 8.493549 9.732767 48 H 7.108311 9.846428 12.367441 6.149149 8.028106 6 7 8 9 10 6 N 0.000000 7 N 5.130596 0.000000 8 N 6.980632 2.254749 0.000000 9 N 7.612670 10.699608 12.769873 0.000000 10 C 3.203692 2.980866 4.424125 10.335158 0.000000 11 C 2.491527 4.471244 5.864763 10.046491 1.558355 12 C 3.552034 2.430273 3.603374 10.355067 1.549004 13 C 4.652367 3.361866 4.203451 11.780933 1.536038 14 C 3.034622 5.407080 6.926123 10.128308 2.553861 15 C 1.297494 4.929506 6.487946 8.869690 2.547054 16 C 5.509592 4.206072 4.390734 12.886528 2.574251 17 C 5.475979 3.643509 4.508993 12.168139 2.548477 18 C 1.379310 6.027464 7.803334 6.864805 4.411482 19 C 6.842468 5.100139 4.860998 14.184843 3.864185 20 C 6.815485 4.634038 4.966957 13.524313 3.842719 21 C 6.049901 2.199939 1.323682 12.302837 3.533975 22 C 2.314203 6.502487 7.985705 7.765994 4.791804 23 C 7.380761 5.253299 5.111291 14.450146 4.328392 24 C 2.458302 6.739477 8.670717 5.389313 5.516469 25 C 6.441047 1.321873 1.355381 11.804461 4.085038 26 C 3.736073 7.975123 9.822358 4.831795 6.819239 27 C 2.841590 6.462957 8.567588 4.832244 5.547704 28 C 4.873930 8.822126 10.749056 3.509357 7.912657 29 C 4.224174 7.476985 9.611311 3.509702 6.841965 30 C 5.069768 8.600940 10.653696 2.595168 7.923331 31 C 6.470883 9.732078 11.800474 1.160012 9.244859 32 H 3.327989 4.960922 5.978872 10.940287 2.140711 33 H 2.964845 2.720527 4.198850 9.370232 2.164795 34 H 3.992182 3.305066 3.917076 10.999630 2.197761 35 H 2.808730 5.334814 7.110636 9.347865 2.830128 36 H 4.068733 5.512469 6.830430 11.092207 2.771376 37 H 3.274947 6.411611 7.883672 10.194449 3.500355 38 H 3.769799 1.992220 4.082006 9.654097 1.934946 39 H 5.247360 3.538585 4.824853 11.464476 2.713655 40 H 7.577930 5.923269 5.389228 15.027876 4.725702 41 H 7.554953 5.217140 5.567843 13.930185 4.711450 42 H 6.376041 3.227750 2.152911 12.898967 3.925115 43 H 3.356780 7.350627 8.733164 7.730561 5.807941 44 H 7.162065 2.101104 2.150446 12.002980 4.923930 45 H 4.091012 8.431501 10.132230 5.633758 7.126285 46 H 2.472869 5.647865 7.818892 5.649816 4.745249 47 H 5.836529 9.803120 11.670634 3.492224 8.900445 48 H 4.856596 7.561639 9.750135 3.492464 7.155060 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075251 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836903 4.492091 17 C 3.567529 3.638138 1.394850 3.628840 4.912952 18 C 3.672840 4.412553 5.890414 4.293332 2.217686 19 C 4.447604 4.387822 2.448954 4.860084 5.831906 20 C 4.745066 4.797676 2.438531 4.689782 6.168931 21 C 4.829896 2.528359 3.456520 6.032869 5.414466 22 C 3.915445 4.551716 6.182256 4.770524 2.436298 23 C 5.075605 5.073069 2.792453 5.193318 6.529553 24 C 4.941178 5.524700 7.021453 5.352921 3.586028 25 C 5.612394 3.475239 4.082848 6.531304 6.171834 26 C 6.160098 6.704138 8.326889 6.588558 4.722484 27 C 5.226344 5.711750 7.009523 5.442727 4.126750 28 C 7.354071 7.817983 9.424760 7.674238 5.972525 29 C 6.587744 6.982246 8.278077 6.710629 5.511433 30 C 7.538602 7.939835 9.404333 7.728064 6.302940 31 C 8.919310 9.263533 10.706100 9.042069 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624783 34 H 2.746592 1.088989 2.863066 4.224717 3.073238 35 H 2.167667 4.191978 3.541149 1.090550 2.755887 36 H 2.171105 4.245465 2.704036 1.092561 3.447548 37 H 2.163648 4.706024 4.017892 1.092471 2.726260 38 H 3.224550 2.424405 2.713395 3.781108 3.754939 39 H 3.755494 3.879914 2.130492 3.635172 4.939401 40 H 5.160322 5.068084 3.424301 5.640299 6.474508 41 H 5.626252 5.705573 3.422498 5.392886 7.024645 42 H 4.988225 2.864107 3.753020 6.272149 5.569769 43 H 4.950271 5.422292 7.181832 5.813747 3.495924 44 H 6.467462 4.458351 4.880806 7.254568 7.021087 45 H 6.338474 6.921598 8.607566 6.861593 4.845856 46 H 4.583636 5.064681 6.148587 4.728590 3.726977 47 H 8.289278 8.743606 10.415961 8.629985 6.865999 48 H 7.054999 7.381837 8.513947 7.065319 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630829 6.796948 0.000000 19 C 1.383873 2.783068 7.992577 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513233 4.145804 6.840010 4.232419 4.778892 22 C 6.655876 7.280914 1.367531 8.011355 8.551167 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900948 7.770100 1.475710 9.254437 9.142931 25 C 4.685391 4.171395 7.312118 5.296737 4.834327 26 C 9.124461 9.134621 2.509989 10.489715 10.501861 27 C 8.074387 7.529731 2.484105 9.380795 8.907814 28 C 10.313876 10.123484 3.780463 11.671806 11.503571 29 C 9.393250 8.695326 3.763726 10.681428 10.061743 30 C 10.435607 9.928693 4.269673 11.760271 11.305883 31 C 11.783381 11.148092 5.704806 13.093020 12.514810 32 H 2.751401 3.851860 4.310040 3.981758 4.822124 33 H 4.138311 4.472211 3.620778 5.461271 5.724144 34 H 2.923600 4.159666 4.700301 4.202383 5.157162 35 H 4.563396 3.834236 4.110428 5.585231 4.990118 36 H 3.374224 3.007349 5.356607 4.161307 3.855848 37 H 4.556251 4.632465 4.321525 5.524843 5.586090 38 H 3.997421 2.871700 4.913506 5.045308 4.186117 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414568 4.632647 7.091765 4.060829 5.146079 43 H 7.573210 8.317973 2.212404 8.918437 9.575403 44 H 5.569851 4.710400 8.037818 6.064795 5.264532 45 H 9.262238 9.535612 2.740300 10.628127 10.875714 46 H 7.297601 6.559048 2.673466 8.561832 7.928761 47 H 11.253138 11.158433 4.654718 12.618730 12.536239 48 H 9.718666 8.766102 4.630886 10.952984 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888681 0.000000 23 C 4.793279 8.844617 0.000000 24 C 7.844257 2.537824 9.783692 0.000000 25 C 2.091393 7.716392 5.337605 8.016531 0.000000 26 C 8.969996 3.031381 11.090903 1.400558 9.219876 27 C 7.913394 3.763510 9.722081 1.400302 7.723888 28 C 10.000686 4.411473 12.189543 2.421720 10.039161 29 C 9.061388 4.946472 10.952483 2.422072 8.679411 30 C 10.042780 5.207784 12.128148 2.794146 9.795025 31 C 11.274902 6.618957 13.399865 4.229301 10.875777 32 H 4.832795 4.220994 4.847028 5.694017 5.970493 33 H 3.238775 3.841958 6.110399 4.618975 3.884620 34 H 2.644441 4.520550 5.145933 5.959083 4.136297 35 H 6.343656 4.880916 5.734607 4.919111 6.513710 36 H 6.019744 5.791720 4.337028 6.413610 6.495820 37 H 6.910563 4.656829 5.955442 5.393380 7.551926 38 H 3.704339 5.656438 5.086933 5.589511 3.183996 39 H 4.594717 7.261955 3.369083 7.390195 4.181230 40 H 4.723387 8.516567 2.161418 9.974061 6.027758 41 H 5.582925 9.420945 2.144300 9.812210 5.307569 42 H 1.080323 6.936723 4.875462 8.215083 3.150750 43 H 7.627748 1.079889 9.814903 2.942622 8.521019 44 H 3.135670 8.553282 5.900980 8.606363 1.080418 45 H 9.185490 2.744351 11.344476 2.162237 9.660137 46 H 7.223576 4.025707 8.807931 2.146646 6.914868 47 H 10.900785 5.074525 13.184991 3.404342 11.001697 48 H 9.328823 5.884770 11.093791 3.405026 8.708957 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149695 8.073706 7.528165 8.391182 33 H 5.758942 4.830389 6.833866 6.069127 6.967522 34 H 7.025194 6.364574 8.232624 7.674765 8.519427 35 H 6.212848 4.763131 7.164330 5.943723 7.049524 36 H 7.669943 6.423756 8.739163 7.662497 8.737051 37 H 6.492268 5.654932 7.606793 6.901550 7.786424 38 H 6.949001 5.179056 7.790935 6.255604 7.490765 39 H 8.783241 6.971787 9.664343 8.044709 9.337181 40 H 11.151315 10.207996 12.382141 11.535891 12.559313 41 H 11.193960 9.449620 12.122895 10.524913 11.819772 42 H 9.272481 8.450184 10.385322 9.655759 10.560082 43 H 2.929259 4.299323 4.257653 5.299985 5.282684 44 H 9.813489 8.163161 10.525507 8.999606 10.154498 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281987 3.310860 0.000000 34 H 9.883778 2.593223 1.778188 0.000000 35 H 8.298866 3.058448 4.284843 4.731613 0.000000 36 H 10.024785 2.492395 4.744207 4.530224 1.775857 37 H 9.105306 2.474203 4.898335 4.856636 1.774408 38 H 8.657880 4.034869 2.573321 3.479222 3.482197 39 H 10.487600 4.308071 4.508498 4.616914 3.521169 40 H 13.918782 4.511526 6.141415 4.677856 6.460476 41 H 12.965129 5.798275 6.571213 6.156885 5.546340 42 H 11.840421 4.756655 3.631755 2.540475 6.742614 43 H 6.622559 5.156265 4.672207 5.294763 5.939021 44 H 11.140104 6.907510 4.774931 5.187968 7.120478 45 H 4.583584 6.827928 6.013187 7.077855 6.644988 46 H 4.597191 5.590508 4.285577 5.829667 3.961830 47 H 2.675919 8.947396 7.748253 9.090525 8.164319 48 H 2.675822 8.060443 6.520022 8.177850 6.189118 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816082 0.000000 39 H 3.154555 4.693013 2.392688 0.000000 40 H 4.968657 6.177936 6.022876 4.948371 0.000000 41 H 4.521356 6.287889 4.732906 2.493789 4.298143 42 H 6.245759 7.042999 4.521810 5.253132 4.320212 43 H 6.830252 5.623402 6.644922 8.319750 9.356399 44 H 7.183591 8.308026 3.707793 4.555660 6.826772 45 H 7.949644 6.654795 7.500713 9.294891 11.201949 46 H 5.632624 5.100861 4.220609 5.945020 9.441347 47 H 9.706949 8.492608 8.837134 10.725141 13.291794 48 H 7.933102 7.349399 6.311164 8.010013 11.864738 41 42 43 44 45 41 H 0.000000 42 H 6.040875 0.000000 43 H 10.464143 7.607834 0.000000 44 H 5.538031 4.166697 9.360895 0.000000 45 H 11.637433 9.366098 2.295028 10.335492 0.000000 46 H 8.426570 7.829628 4.766113 7.324021 4.295010 47 H 13.175874 11.238812 4.714303 11.498323 2.454711 48 H 10.460503 10.016738 6.315916 8.905955 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833832 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8569399203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8148254051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2226 2125. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000551 -0.000003526 -0.000002351 2 9 0.000000417 -0.000002294 -0.000000302 3 9 -0.000000387 0.000002046 0.000000472 4 8 -0.000000393 0.000001687 0.000000641 5 7 0.000000170 -0.000000736 0.000003532 6 7 -0.000000134 -0.000000334 -0.000001566 7 7 0.000000012 0.000000606 0.000004184 8 7 0.000000308 -0.000000914 0.000005743 9 7 -0.000000450 0.000001908 -0.000000568 10 6 0.000000019 0.000000139 0.000000204 11 6 0.000000052 -0.000000407 -0.000001748 12 6 0.000000272 -0.000001408 0.000001442 13 6 -0.000000106 0.000000634 0.000000315 14 6 -0.000000301 0.000001212 -0.000003122 15 6 0.000000239 -0.000001179 -0.000002019 16 6 0.000000242 -0.000000553 -0.000000138 17 6 -0.000000463 0.000002545 0.000000588 18 6 0.000000292 -0.000001477 -0.000001768 19 6 -0.000000132 -0.000000144 -0.000000060 20 6 -0.000000440 0.000002921 0.000000679 21 6 0.000000338 -0.000001759 0.000004258 22 6 0.000000593 -0.000003472 -0.000002232 23 6 -0.000000227 0.000001589 0.000000556 24 6 0.000000139 -0.000000846 -0.000001599 25 6 0.000000058 0.000000678 0.000005674 26 6 0.000000237 -0.000001712 -0.000002088 27 6 -0.000000174 0.000000827 -0.000000852 28 6 0.000000117 -0.000001107 -0.000001885 29 6 -0.000000294 0.000001639 -0.000000571 30 6 -0.000000177 0.000000583 -0.000001039 31 6 -0.000000090 0.000001462 -0.000000894 32 1 0.000000204 -0.000001475 -0.000002178 33 1 0.000000299 -0.000001480 0.000001637 34 1 0.000000478 -0.000002605 0.000001108 35 1 -0.000000430 0.000002191 -0.000002746 36 1 -0.000000390 0.000001792 -0.000003133 37 1 -0.000000247 0.000000689 -0.000004534 38 1 -0.000000253 0.000001851 0.000001926 39 1 -0.000000586 0.000003433 0.000000819 40 1 0.000000235 -0.000001180 -0.000000162 41 1 -0.000000736 0.000004294 0.000000989 42 1 0.000000583 -0.000002904 0.000003832 43 1 0.000000775 -0.000004488 -0.000002389 44 1 -0.000000152 0.000001672 0.000006711 45 1 0.000000481 -0.000003164 -0.000002648 46 1 -0.000000324 0.000001678 -0.000000486 47 1 0.000000291 -0.000001878 -0.000002214 48 1 -0.000000516 0.000002967 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000048 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= -6.14D-11 DEPred=-5.83D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42782 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.47762088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.84723702D-03 Quartic linear search produced a step of -0.13066. Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 -0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 0.00000 -0.00000 0.00000 -0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 -0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 -0.00000 0.00000 -0.00000 2.26765 A6 1.95215 0.00000 -0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 -0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 -0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93198 -0.00000 -0.00000 0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 -0.00000 0.00000 -0.00000 1.92861 A32 1.91842 0.00000 -0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 -0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 -0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 -0.00000 0.00000 -0.00000 2.00379 A46 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 0.00000 2.11163 A50 2.12505 0.00000 -0.00000 0.00000 -0.00000 2.12505 A51 2.06624 0.00000 -0.00000 0.00000 0.00000 2.06624 A52 2.11999 -0.00000 -0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 -0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 -0.00000 0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 -0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 0.00000 2.25134 A60 2.06823 0.00000 -0.00000 0.00000 -0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 0.00000 2.08392 A62 2.13103 0.00000 -0.00000 0.00000 -0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 0.00000 2.12084 A64 2.08486 -0.00000 -0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 -0.00000 0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 0.00000 2.00255 A67 2.12368 0.00000 -0.00000 0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A71 2.07403 0.00000 -0.00000 0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 0.00000 2.10756 A73 2.07781 -0.00000 -0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 -0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 -0.00000 0.00000 -0.00000 2.08818 A79 2.09986 0.00000 -0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 -0.00000 0.00000 0.00000 -0.00527 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 -0.00000 -0.00000 0.00000 0.00000 -2.84358 D6 -0.75781 0.00000 -0.00000 0.00001 0.00000 -0.75781 D7 1.35526 -0.00000 -0.00000 0.00000 0.00000 1.35527 D8 3.03749 -0.00000 -0.00000 -0.00000 -0.00001 3.03749 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02779 D11 1.05868 -0.00000 0.00000 -0.00001 -0.00001 1.05868 D12 3.12170 -0.00000 0.00000 -0.00001 -0.00001 3.12169 D13 1.97369 -0.00000 -0.00000 -0.00001 -0.00001 1.97367 D14 -2.22303 -0.00000 -0.00000 -0.00001 -0.00001 -2.22304 D15 -0.16001 -0.00000 -0.00000 -0.00001 -0.00001 -0.16003 D16 -0.01592 0.00000 -0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D18 -3.02909 0.00000 0.00000 0.00000 0.00001 -3.02909 D19 0.11910 0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D21 -3.13783 0.00000 -0.00000 0.00000 0.00000 -3.13782 D22 0.00221 -0.00000 -0.00000 0.00000 0.00000 0.00221 D23 -3.12640 -0.00000 -0.00000 -0.00000 -0.00000 -3.12640 D24 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D25 3.13558 0.00000 -0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 -0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13858 0.00000 -0.00000 0.00000 0.00000 3.13858 D30 -0.92186 0.00000 0.00000 0.00000 0.00000 -0.92186 D31 1.25000 -0.00000 -0.00000 0.00000 0.00000 1.25000 D32 -2.98755 0.00000 0.00000 0.00000 0.00000 -2.98755 D33 -2.99269 -0.00000 0.00000 0.00000 0.00000 -2.99269 D34 -0.82083 -0.00000 0.00000 0.00000 0.00000 -0.82083 D35 1.22480 -0.00000 0.00000 0.00000 0.00000 1.22480 D36 1.17418 0.00000 0.00000 0.00000 0.00000 1.17419 D37 -2.93714 -0.00000 0.00000 0.00000 0.00000 -2.93714 D38 -0.89151 0.00000 0.00000 0.00000 0.00000 -0.89151 D39 1.22985 -0.00000 0.00000 -0.00000 -0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96154 -0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 0.00000 0.00000 -0.00000 -0.00000 -2.99850 D43 1.20052 0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 0.00000 0.00000 -0.00000 -0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 -0.00000 -0.00000 -2.97241 D47 1.20355 -0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07215 0.00000 -0.00000 0.00000 -0.00000 -3.07215 D49 0.06285 0.00000 -0.00000 0.00000 -0.00000 0.06285 D50 1.14811 0.00000 -0.00000 0.00000 -0.00000 1.14811 D51 -2.00007 0.00000 -0.00000 0.00000 -0.00000 -2.00007 D52 -0.97060 -0.00000 -0.00000 0.00000 -0.00000 -0.97060 D53 2.16441 -0.00000 -0.00000 0.00000 -0.00000 2.16440 D54 1.11856 0.00000 0.00000 0.00000 0.00001 1.11857 D55 -0.98386 0.00000 0.00000 0.00000 0.00001 -0.98385 D56 -3.07146 0.00000 0.00000 0.00000 0.00001 -3.07145 D57 -1.07272 -0.00000 0.00000 0.00000 0.00001 -1.07271 D58 3.10805 -0.00000 0.00000 0.00000 0.00001 3.10806 D59 1.02045 -0.00000 0.00000 0.00000 0.00001 1.02046 D60 -3.12423 0.00000 0.00000 0.00000 0.00001 -3.12422 D61 1.05654 0.00000 0.00000 0.00000 0.00001 1.05654 D62 -1.03106 0.00000 0.00000 0.00000 0.00001 -1.03106 D63 1.92987 0.00000 -0.00000 0.00001 0.00001 1.92988 D64 -1.22258 0.00000 -0.00000 0.00001 0.00001 -1.22257 D65 -2.17090 0.00000 -0.00000 0.00001 0.00001 -2.17090 D66 0.95983 -0.00000 -0.00000 0.00001 0.00000 0.95983 D67 -0.10486 0.00000 -0.00000 0.00001 0.00001 -0.10485 D68 3.02588 -0.00000 -0.00000 0.00001 0.00000 3.02588 D69 -0.00468 0.00000 -0.00000 0.00000 -0.00000 -0.00468 D70 3.13075 0.00000 -0.00000 0.00000 -0.00000 3.13075 D71 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13264 -0.00000 0.00000 -0.00000 0.00000 -3.13264 D74 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 0.00000 -0.00000 0.00000 0.00000 -3.13141 D77 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 -0.00000 0.00000 0.00000 0.00287 D80 -3.13720 0.00000 0.00000 -0.00000 -0.00000 -3.13720 D81 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 D82 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D86 -3.12337 -0.00000 -0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92618 -0.00000 -0.00001 -0.00001 -0.00001 -2.92619 D90 0.21703 -0.00000 -0.00001 -0.00001 -0.00002 0.21702 D91 0.23005 -0.00000 -0.00001 -0.00001 -0.00002 0.23003 D92 -2.90993 -0.00000 -0.00001 -0.00001 -0.00002 -2.90994 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 -0.00000 0.00000 0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 0.00000 -0.00000 0.02393 D103 0.00928 -0.00000 -0.00000 0.00000 0.00000 0.00929 D104 -3.11928 0.00000 -0.00000 0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 -0.00000 0.00000 -0.00611 D107 -0.00713 -0.00000 -0.00000 0.00000 -0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D118 -3.13982 0.00000 -0.00000 0.00000 -0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.723428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763644 -1.700353 2.596316 2 9 0 -3.549646 -1.001963 1.765934 3 9 0 -6.991708 -0.957313 -1.399677 4 8 0 -0.814812 0.237140 -1.265064 5 7 0 -2.120069 2.019274 0.700888 6 7 0 1.556013 -1.052331 0.249756 7 7 0 -1.849489 2.725916 -0.421325 8 7 0 -3.659672 3.572209 0.623147 9 7 0 8.633952 0.988876 -1.670919 10 6 0 -1.514318 -0.222097 -0.134175 11 6 0 -0.878587 -1.580410 0.289265 12 6 0 -1.368030 0.817725 1.004589 13 6 0 -2.998791 -0.433059 -0.467712 14 6 0 -0.819075 -2.561707 -0.885884 15 6 0 0.489745 -1.407774 0.898001 16 6 0 -3.943009 -0.807249 0.486976 17 6 0 -3.470927 -0.246546 -1.766907 18 6 0 2.659365 -0.983886 1.074635 19 6 0 -5.286037 -0.989743 0.207555 20 6 0 -4.810027 -0.418965 -2.100397 21 6 0 -3.204812 2.529834 1.300414 22 6 0 2.418028 -1.299722 2.383125 23 6 0 -5.695245 -0.787667 -1.101107 24 6 0 3.954484 -0.573918 0.498168 25 6 0 -2.799867 3.644682 -0.422100 26 6 0 5.152628 -0.726740 1.207151 27 6 0 3.991127 -0.017057 -0.786125 28 6 0 6.358181 -0.324419 0.655389 29 6 0 5.191255 0.386767 -1.349510 30 6 0 6.380390 0.235422 -0.627529 31 6 0 7.626674 0.651820 -1.204646 32 1 0 -1.529855 -1.997162 1.062298 33 1 0 -0.314002 1.082018 1.108751 34 1 0 -1.736499 0.429525 1.952972 35 1 0 -0.160776 -2.178971 -1.666560 36 1 0 -1.815352 -2.714759 -1.307425 37 1 0 -0.436330 -3.526783 -0.545847 38 1 0 -1.013342 1.183808 -1.365626 39 1 0 -2.758279 0.035171 -2.532152 40 1 0 -5.982867 -1.277112 0.984426 41 1 0 -5.163876 -0.271739 -3.113441 42 1 0 -3.614332 2.120785 2.212593 43 1 0 3.102983 -1.306511 3.217962 44 1 0 -2.867291 4.390585 -1.200808 45 1 0 5.153026 -1.174198 2.194762 46 1 0 3.064943 0.097391 -1.336539 47 1 0 7.281087 -0.447550 1.210411 48 1 0 5.210996 0.819571 -2.343234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755887 4.676630 0.000000 4 O 4.599528 4.266338 6.292764 0.000000 5 N 5.073862 3.507975 6.083199 2.957138 0.000000 6 N 2.560102 5.326265 8.705929 3.094871 4.811638 7 N 5.960409 4.644536 6.400450 2.824263 1.353484 8 N 7.159541 4.716048 5.975855 4.772971 2.188156 9 N 9.347887 12.814659 15.748729 9.487306 11.060568 10 C 3.850965 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106398 6.372678 2.392383 3.829940 12 C 3.663106 2.941149 6.368438 2.407167 1.449661 13 C 5.015000 2.369867 4.133616 2.419649 2.855122 14 C 3.920797 4.113509 6.398395 2.824418 5.019544 15 C 1.744963 4.151466 7.839284 3.014376 4.312150 16 C 5.234456 1.352176 3.588390 3.734435 3.370178 17 C 6.251629 3.613560 3.610532 2.746042 3.612309 18 C 2.534283 6.247403 9.963239 4.362912 5.657000 19 C 6.542919 2.333184 2.343834 4.864741 4.395557 20 C 7.400465 4.108158 2.353839 4.134005 4.585639 21 C 5.943272 3.578995 5.813025 4.189299 1.340436 22 C 1.715501 6.006890 10.147412 5.111016 5.868559 23 C 7.498078 3.587400 1.341171 4.989563 4.889579 24 C 3.981524 7.622494 11.116110 5.149076 6.608020 25 C 7.097806 5.190469 6.301233 4.032663 2.089301 26 C 4.705410 8.724539 12.423108 6.530793 7.790316 27 C 4.969008 8.021615 11.040072 4.836430 6.610944 28 C 6.079410 9.992868 13.521959 7.446832 8.796345 29 C 6.287236 9.382852 12.256983 6.008524 7.766896 30 C 6.759308 10.289092 13.447373 7.223392 8.786617 31 C 8.190311 11.682015 14.707971 8.451881 10.024968 32 H 2.775147 2.359043 6.080662 3.304544 4.075627 33 H 3.334031 3.904390 7.419085 2.568973 2.075254 34 H 3.346788 2.317681 6.385983 3.352950 2.059646 35 H 4.388136 4.965059 6.944445 2.535065 5.202779 36 H 4.787425 3.922625 5.467338 3.117144 5.151432 37 H 3.827398 4.627288 7.092544 3.850668 5.928582 38 H 5.212777 4.584441 6.350308 0.972474 2.488640 39 H 6.458883 4.491709 4.493266 2.328813 3.846625 40 H 6.949298 2.570414 2.608443 5.836262 5.086037 41 H 8.353308 5.191075 2.597685 4.752874 5.390975 42 H 5.823660 3.155193 5.824933 4.845568 2.127998 43 H 2.452358 6.816056 11.106183 6.150569 6.684069 44 H 8.043716 6.192474 6.756505 4.633346 3.130160 45 H 4.439004 8.714933 12.667343 7.041119 8.082563 46 H 4.898491 7.388282 10.112004 3.882929 5.893140 47 H 6.779919 10.859133 14.518439 8.493548 9.732758 48 H 7.108312 9.846426 12.367441 6.149149 8.028106 6 7 8 9 10 6 N 0.000000 7 N 5.130589 0.000000 8 N 6.980627 2.254749 0.000000 9 N 7.612670 10.699596 12.769869 0.000000 10 C 3.203689 2.980869 4.424120 10.335155 0.000000 11 C 2.491527 4.471246 5.864758 10.046490 1.558355 12 C 3.552029 2.430273 3.603373 10.355061 1.549004 13 C 4.652365 3.361871 4.203440 11.780931 1.536038 14 C 3.034623 5.407081 6.926116 10.128309 2.553860 15 C 1.297494 4.929506 6.487945 8.869690 2.547054 16 C 5.509590 4.206077 4.390725 12.886525 2.574251 17 C 5.475980 3.643512 4.508976 12.168139 2.548477 18 C 1.379310 6.027462 7.803337 6.864806 4.411482 19 C 6.842467 5.100144 4.860986 14.184841 3.864185 20 C 6.815485 4.634042 4.966938 13.524313 3.842719 21 C 6.049896 2.199939 1.323682 12.302834 3.533969 22 C 2.314204 6.502493 7.985717 7.765995 4.791808 23 C 7.380760 5.253304 5.111274 14.450145 4.328392 24 C 2.458302 6.739471 8.670718 5.389313 5.516469 25 C 6.441041 1.321873 1.355381 11.804451 4.085036 26 C 3.736075 7.975113 9.822355 4.831795 6.819237 27 C 2.841588 6.462955 8.567590 4.832244 5.547703 28 C 4.873931 8.822114 10.749052 3.509357 7.912655 29 C 4.224172 7.476980 9.611312 3.509702 6.841963 30 C 5.069768 8.600930 10.653693 2.595168 7.923329 31 C 6.470883 9.732067 11.800470 1.160012 9.244856 32 H 3.327990 4.960925 5.978869 10.940287 2.140712 33 H 2.964840 2.720524 4.198853 9.370226 2.164795 34 H 3.992177 3.305066 3.917076 10.999624 2.197761 35 H 2.808728 5.334818 7.110633 9.347861 2.830130 36 H 4.068733 5.512467 6.830417 11.092205 2.771372 37 H 3.274955 6.411613 7.883665 10.194459 3.500355 38 H 3.769795 1.992222 4.082002 9.654092 1.934946 39 H 5.247360 3.538587 4.824837 11.464476 2.713655 40 H 7.577928 5.923275 5.389218 15.027873 4.725702 41 H 7.554954 5.217143 5.567822 13.930186 4.711450 42 H 6.376038 3.227751 2.152911 12.898967 3.925108 43 H 3.356780 7.350637 8.733182 7.730562 5.807947 44 H 7.162059 2.101104 2.150446 12.002968 4.923929 45 H 4.091014 8.431490 10.132225 5.633758 7.126283 46 H 2.472865 5.647868 7.818899 5.649816 4.745249 47 H 5.836530 9.803105 11.670627 3.492224 8.900443 48 H 4.856594 7.561636 9.750137 3.492464 7.155059 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532143 3.910984 3.075251 0.000000 15 C 1.507546 2.900954 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836904 4.492090 17 C 3.567530 3.638137 1.394850 3.628842 4.912953 18 C 3.672840 4.412553 5.890414 4.293332 2.217686 19 C 4.447604 4.387822 2.448954 4.860085 5.831905 20 C 4.745067 4.797675 2.438531 4.689785 6.168931 21 C 4.829892 2.528359 3.456509 6.032862 5.414466 22 C 3.915445 4.551723 6.182258 4.770521 2.436298 23 C 5.075605 5.073069 2.792453 5.193320 6.529553 24 C 4.941178 5.524698 7.021453 5.352921 3.586028 25 C 5.612392 3.475239 4.082846 6.531301 6.171833 26 C 6.160099 6.704132 8.326888 6.588561 4.722485 27 C 5.226342 5.711750 7.009523 5.442724 4.126749 28 C 7.354071 7.817977 9.424759 7.674241 5.972525 29 C 6.587742 6.982244 8.278076 6.710626 5.511432 30 C 7.538601 7.939830 9.404332 7.728064 6.302939 31 C 8.919309 9.263527 10.706098 9.042070 7.720026 32 H 1.093349 2.820126 2.635361 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184543 2.624784 34 H 2.746593 1.088989 2.863066 4.224717 3.073238 35 H 2.167667 4.191979 3.541155 1.090550 2.755884 36 H 2.171105 4.245463 2.704034 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726264 38 H 3.224550 2.424405 2.713396 3.781107 3.754939 39 H 3.755495 3.879912 2.130492 3.635174 4.939403 40 H 5.160321 5.068084 3.424301 5.640301 6.474507 41 H 5.626254 5.705571 3.422498 5.392889 7.024647 42 H 4.988220 2.864107 3.753005 6.272141 5.569769 43 H 4.950271 5.422302 7.181836 5.813743 3.495925 44 H 6.467460 4.458350 4.880806 7.254565 7.021086 45 H 6.338476 6.921592 8.607565 6.861599 4.845858 46 H 4.583633 5.064683 6.148587 4.728582 3.726975 47 H 8.289280 8.743598 10.415959 8.629990 6.866000 48 H 7.054997 7.381836 8.513946 7.065314 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630828 6.796949 0.000000 19 C 1.383873 2.783068 7.992576 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513223 4.145788 6.840013 4.232406 4.778875 22 C 6.655878 7.280917 1.367531 8.011356 8.551169 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900946 7.770101 1.475710 9.254436 9.142932 25 C 4.685390 4.171388 7.312118 5.296735 4.834320 26 C 9.124459 9.134622 2.509989 10.489714 10.501862 27 C 8.074386 7.529732 2.484105 9.380794 8.907815 28 C 10.313874 10.123485 3.780463 11.671804 11.503571 29 C 9.393249 8.695327 3.763726 10.681426 10.061743 30 C 10.435605 9.928693 4.269673 11.760269 11.305884 31 C 11.783379 11.148092 5.704806 13.093019 12.514810 32 H 2.751400 3.851860 4.310040 3.981756 4.822124 33 H 4.138311 4.472210 3.620779 5.461271 5.724143 34 H 2.923600 4.159665 4.700301 4.202383 5.157161 35 H 4.563401 3.834246 4.110423 5.585237 4.990128 36 H 3.374226 3.007347 5.356606 4.161310 3.855847 37 H 4.556247 4.632465 4.321529 5.524839 5.586089 38 H 3.997423 2.871701 4.913506 5.045309 4.186119 39 H 3.350879 1.082974 6.587736 3.866006 2.145302 40 H 2.151569 3.865455 8.647676 1.082442 3.410000 41 H 3.839308 2.163299 8.902260 3.399921 1.083116 42 H 3.414551 4.632628 7.091770 4.060808 5.146057 43 H 7.573212 8.317977 2.212405 8.918439 9.575407 44 H 5.569852 4.710395 8.037817 6.064795 5.264527 45 H 9.262236 9.535614 2.740300 10.628125 10.875715 46 H 7.297601 6.559048 2.673466 8.561832 7.928762 47 H 11.253136 11.158433 4.654718 12.618728 12.536240 48 H 9.718664 8.766102 4.630886 10.952983 10.100190 21 22 23 24 25 21 C 0.000000 22 C 6.888694 0.000000 23 C 4.793263 8.844619 0.000000 24 C 7.844258 2.537824 9.783692 0.000000 25 C 2.091393 7.716402 5.337601 8.016528 0.000000 26 C 8.969994 3.031380 11.090903 1.400558 9.219868 27 C 7.913396 3.763511 9.722081 1.400302 7.723888 28 C 10.000682 4.411472 12.189542 2.421720 10.039152 29 C 9.061389 4.946473 10.952482 2.422072 8.679408 30 C 10.042778 5.207785 12.128147 2.794146 9.795018 31 C 11.274899 6.618958 13.399864 4.229301 10.875768 32 H 4.832792 4.220994 4.847028 5.694018 5.970492 33 H 3.238779 3.841967 6.110398 4.618972 3.884620 34 H 2.644442 4.520556 5.145932 5.959080 4.136297 35 H 6.343654 4.880908 5.734616 4.919106 6.513710 36 H 6.019733 5.791719 4.337029 6.413608 6.495811 37 H 6.910556 4.656828 5.955440 5.393387 7.551923 38 H 3.704335 5.656444 5.086934 5.589509 3.183994 39 H 4.594703 7.261959 3.369083 7.390197 4.181222 40 H 4.723376 8.516567 2.161418 9.974060 6.027758 41 H 5.582907 9.420948 2.144300 9.812212 5.307561 42 H 1.080323 6.936737 4.875438 8.215086 3.150750 43 H 7.627766 1.079889 9.814906 2.942622 8.521033 44 H 3.135670 8.553290 5.900978 8.606359 1.080418 45 H 9.185487 2.744348 11.344476 2.162237 9.660128 46 H 7.223582 4.025709 8.807931 2.146646 6.914873 47 H 10.900780 5.074524 13.184991 3.404342 11.001685 48 H 9.328826 5.884772 11.093790 3.405026 8.708956 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149694 8.073707 7.528164 8.391182 33 H 5.758936 4.830389 6.833859 6.069125 6.967516 34 H 7.025189 6.364573 8.232618 7.674763 8.519422 35 H 6.212846 4.763123 7.164328 5.943716 7.049520 36 H 7.669945 6.423749 8.739165 7.662491 8.737049 37 H 6.492280 5.654935 7.606805 6.901554 7.786433 38 H 6.948997 5.179055 7.790930 6.255602 7.490761 39 H 8.783243 6.971788 9.664345 8.044709 9.337182 40 H 11.151313 10.207995 12.382138 11.535890 12.559311 41 H 11.193962 9.449621 12.122897 10.524914 11.819774 42 H 9.272481 8.450188 10.385322 9.655763 10.560083 43 H 2.929256 4.299326 4.257652 5.299988 5.282685 44 H 9.813480 8.163159 10.525495 8.999602 10.154488 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281981 3.310862 0.000000 34 H 9.883773 2.593225 1.778188 0.000000 35 H 8.298862 3.058447 4.284843 4.731614 0.000000 36 H 10.024783 2.492397 4.744205 4.530224 1.775858 37 H 9.105315 2.474201 4.898337 4.856636 1.774408 38 H 8.657874 4.034869 2.573320 3.479222 3.482199 39 H 10.487601 4.308071 4.508497 4.616913 3.521179 40 H 13.918779 4.511525 6.141415 4.677856 6.460482 41 H 12.965131 5.798275 6.571212 6.156883 5.546351 42 H 11.840421 4.756649 3.631760 2.540476 6.742609 43 H 6.622560 5.156265 4.672219 5.294772 5.939012 44 H 11.140093 6.907510 4.774930 5.187968 7.120478 45 H 4.583584 6.827931 6.013179 7.077849 6.644987 46 H 4.597191 5.590505 4.285581 5.829670 3.961818 47 H 2.675919 8.947398 7.748245 9.090518 8.164318 48 H 2.675822 8.060441 6.520021 8.177848 6.189109 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980632 4.816082 0.000000 39 H 3.154550 4.693014 2.392688 0.000000 40 H 4.968661 6.177931 6.022877 4.948371 0.000000 41 H 4.521355 6.287888 4.732907 2.493789 4.298143 42 H 6.245746 7.042991 4.521805 5.253115 4.320192 43 H 6.830250 5.623398 6.644930 8.319755 9.356400 44 H 7.183582 8.308024 3.707791 4.555654 6.826774 45 H 7.949649 6.654810 7.500709 9.294893 11.201947 46 H 5.632612 5.100858 4.220611 5.945022 9.441346 47 H 9.706953 8.492623 8.837128 10.725142 13.291791 48 H 7.933092 7.349400 6.311162 8.010014 11.864736 41 42 43 44 45 41 H 0.000000 42 H 6.040852 0.000000 43 H 10.464147 7.607854 0.000000 44 H 5.538025 4.166697 9.360908 0.000000 45 H 11.637435 9.366098 2.295021 10.335482 0.000000 46 H 8.426571 7.829635 4.766117 7.324025 4.295010 47 H 13.175875 11.238811 4.714300 11.498309 2.454711 48 H 10.460504 10.016742 6.315920 8.905953 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8571268539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8150123172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2761 1525. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 664. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000567 -0.000003480 -0.000002348 2 9 0.000000412 -0.000002313 -0.000000340 3 9 -0.000000412 0.000002041 0.000000458 4 8 -0.000000303 0.000001802 0.000000654 5 7 0.000000099 -0.000000948 0.000003332 6 7 -0.000000029 -0.000000620 -0.000001618 7 7 -0.000000089 0.000000469 0.000004142 8 7 0.000000395 -0.000000723 0.000005827 9 7 -0.000000377 0.000001921 -0.000000601 10 6 -0.000000058 0.000000175 0.000000203 11 6 -0.000000004 -0.000000312 -0.000001843 12 6 0.000000304 -0.000001423 0.000001458 13 6 -0.000000167 0.000000715 0.000000347 14 6 -0.000000260 0.000001183 -0.000003101 15 6 0.000000291 -0.000001280 -0.000001950 16 6 0.000000237 -0.000000513 -0.000000084 17 6 -0.000000443 0.000002439 0.000000564 18 6 0.000000312 -0.000001489 -0.000001745 19 6 -0.000000121 -0.000000171 -0.000000078 20 6 -0.000000472 0.000002921 0.000000691 21 6 0.000000450 -0.000001671 0.000004306 22 6 0.000000473 -0.000003290 -0.000002214 23 6 -0.000000175 0.000001582 0.000000536 24 6 0.000000108 -0.000000876 -0.000001637 25 6 0.000000033 0.000000662 0.000005692 26 6 0.000000290 -0.000001763 -0.000002119 27 6 -0.000000162 0.000000906 -0.000000837 28 6 0.000000115 -0.000001108 -0.000002033 29 6 -0.000000158 0.000001631 -0.000000497 30 6 -0.000000078 0.000000620 -0.000001075 31 6 -0.000000356 0.000001358 -0.000000786 32 1 0.000000195 -0.000001449 -0.000002149 33 1 0.000000316 -0.000001499 0.000001640 34 1 0.000000468 -0.000002618 0.000001124 35 1 -0.000000474 0.000002207 -0.000002758 36 1 -0.000000404 0.000001757 -0.000003115 37 1 -0.000000206 0.000000708 -0.000004534 38 1 -0.000000254 0.000001832 0.000001950 39 1 -0.000000610 0.000003458 0.000000829 40 1 0.000000238 -0.000001181 -0.000000158 41 1 -0.000000729 0.000004300 0.000000996 42 1 0.000000589 -0.000002899 0.000003855 43 1 0.000000709 -0.000004402 -0.000002368 44 1 -0.000000168 0.000001678 0.000006720 45 1 0.000000509 -0.000003150 -0.000002668 46 1 -0.000000335 0.000001731 -0.000000462 47 1 0.000000273 -0.000001913 -0.000002219 48 1 -0.000000539 0.000002992 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006720 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 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= 7.28D-12 DEPred=-8.72D-12 R=-8.34D-01 Trust test=-8.34D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42782 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.65773970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.84723694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06031 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 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0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.493065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700314 2.596324 2 9 0 -3.549655 -1.001946 1.765934 3 9 0 -6.991700 -0.957364 -1.399696 4 8 0 -0.814816 0.237152 -1.265062 5 7 0 -2.120085 2.019280 0.700887 6 7 0 1.556016 -1.052324 0.249757 7 7 0 -1.849512 2.725919 -0.421330 8 7 0 -3.659671 3.572231 0.623166 9 7 0 8.633967 0.988834 -1.670928 10 6 0 -1.514322 -0.222089 -0.134174 11 6 0 -0.878586 -1.580399 0.289270 12 6 0 -1.368041 0.817734 1.004588 13 6 0 -2.998794 -0.433061 -0.467715 14 6 0 -0.819072 -2.561699 -0.885876 15 6 0 0.489745 -1.407757 0.898005 16 6 0 -3.943012 -0.807248 0.486972 17 6 0 -3.470924 -0.246566 -1.766915 18 6 0 2.659366 -0.983871 1.074638 19 6 0 -5.286038 -0.989759 0.207546 20 6 0 -4.810020 -0.419003 -2.100410 21 6 0 -3.204814 2.529852 1.300428 22 6 0 2.418026 -1.299689 2.383132 23 6 0 -5.695240 -0.787702 -1.101120 24 6 0 3.954487 -0.573913 0.498168 25 6 0 -2.799880 3.644696 -0.422093 26 6 0 5.152637 -0.726790 1.207130 27 6 0 3.991127 -0.017008 -0.786106 28 6 0 6.358192 -0.324481 0.655365 29 6 0 5.191257 0.386806 -1.349492 30 6 0 6.380399 0.235405 -0.627533 31 6 0 7.626685 0.651790 -1.204652 32 1 0 -1.529852 -1.997151 1.062305 33 1 0 -0.314015 1.082033 1.108750 34 1 0 -1.736509 0.429533 1.952971 35 1 0 -0.160782 -2.178960 -1.666558 36 1 0 -1.815350 -2.714765 -1.307411 37 1 0 -0.436313 -3.526771 -0.545839 38 1 0 -1.013351 1.183818 -1.365626 39 1 0 -2.758275 0.035149 -2.532159 40 1 0 -5.982868 -1.277126 0.984417 41 1 0 -5.163865 -0.271793 -3.113457 42 1 0 -3.614326 2.120807 2.212611 43 1 0 3.102979 -1.306463 3.217970 44 1 0 -2.867307 4.390599 -1.200800 45 1 0 5.153035 -1.174285 2.194725 46 1 0 3.064939 0.097484 -1.336504 47 1 0 7.281102 -0.447656 1.210371 48 1 0 5.210996 0.819647 -2.343200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755881 4.676631 0.000000 4 O 4.599522 4.266338 6.292764 0.000000 5 N 5.073848 3.507963 6.083213 2.957138 0.000000 6 N 2.560102 5.326275 8.705926 3.094878 4.811651 7 N 5.960398 4.644522 6.400458 2.824260 1.353484 8 N 7.159523 4.716049 5.975920 4.772982 2.188155 9 N 9.347886 12.814674 15.748737 9.487321 11.060604 10 C 3.850959 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106405 6.372671 2.392384 3.829939 12 C 3.663094 2.941143 6.368445 2.407166 1.449661 13 C 5.014995 2.369867 4.133616 2.419649 2.855124 14 C 3.920801 4.113516 6.398378 2.824423 5.019544 15 C 1.744963 4.151474 7.839279 3.014376 4.312151 16 C 5.234454 1.352176 3.588391 3.734435 3.370175 17 C 6.251622 3.613560 3.610532 2.746042 3.612322 18 C 2.534283 6.247412 9.963237 4.362916 5.657010 19 C 6.542917 2.333184 2.343834 4.864741 4.395561 20 C 7.400457 4.108158 2.353839 4.134005 4.585656 21 C 5.943255 3.578995 5.813076 4.189308 1.340436 22 C 1.715501 6.006896 10.147409 5.111014 5.868557 23 C 7.498073 3.587400 1.341171 4.989563 4.889592 24 C 3.981524 7.622505 11.116111 5.149083 6.608038 25 C 7.097791 5.190463 6.301271 4.032670 2.089301 26 C 4.705411 8.724555 12.423108 6.530805 7.790357 27 C 4.969005 8.021621 11.040075 4.836434 6.610941 28 C 6.079411 9.992885 13.521961 7.446846 8.796389 29 C 6.287234 9.382860 12.256988 6.008531 7.766901 30 C 6.759307 10.289105 13.447377 7.223404 8.786645 31 C 8.190310 11.682029 14.707977 8.451895 10.025001 32 H 2.775146 2.359053 6.080657 3.304545 4.075625 33 H 3.334017 3.904386 7.419092 2.568971 2.075253 34 H 3.346775 2.317674 6.385992 3.352949 2.059645 35 H 4.388146 4.965061 6.944419 2.535065 5.202776 36 H 4.787426 3.922628 5.467319 3.117157 5.151437 37 H 3.827404 4.627303 7.092532 3.850670 5.928582 38 H 5.212769 4.584437 6.350312 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328813 3.846641 40 H 6.949296 2.570413 2.608445 5.836262 5.086037 41 H 8.353298 5.191075 2.597684 4.752874 5.390995 42 H 5.823641 3.155200 5.824994 4.845578 2.127998 43 H 2.452359 6.816060 11.106181 6.150565 6.684062 44 H 8.043702 6.192467 6.756543 4.633354 3.130160 45 H 4.439006 8.714951 12.667340 7.041131 8.082616 46 H 4.898487 7.388282 10.112006 3.882926 5.893109 47 H 6.779920 10.859152 14.518441 8.493564 9.732814 48 H 7.108309 9.846430 12.367447 6.149154 8.028097 6 7 8 9 10 6 N 0.000000 7 N 5.130604 0.000000 8 N 6.980640 2.254748 0.000000 9 N 7.612670 10.699640 12.769900 0.000000 10 C 3.203696 2.980866 4.424133 10.335169 0.000000 11 C 2.491528 4.471244 5.864769 10.046492 1.558355 12 C 3.552041 2.430273 3.603374 10.355087 1.549003 13 C 4.652369 3.361868 4.203468 11.780943 1.536038 14 C 3.034620 5.407081 6.926133 10.128303 2.553861 15 C 1.297494 4.929507 6.487948 8.869690 2.547055 16 C 5.509595 4.206070 4.390748 12.886537 2.574251 17 C 5.475978 3.643521 4.509027 12.168148 2.548476 18 C 1.379310 6.027474 7.803340 6.864805 4.411486 19 C 6.842470 5.100142 4.861024 14.184852 3.864185 20 C 6.815482 4.634054 4.967003 13.524321 3.842718 21 C 6.049908 2.199939 1.323682 12.302862 3.533981 22 C 2.314204 6.502492 7.985705 7.765993 4.791807 23 C 7.380759 5.253310 5.111332 14.450153 4.328392 24 C 2.458302 6.739494 8.670729 5.389313 5.516476 25 C 6.441056 1.321873 1.355381 11.804492 4.085043 26 C 3.736070 7.975160 9.822391 4.831795 6.819250 27 C 2.841594 6.462955 8.567579 4.832245 5.547707 28 C 4.873927 8.822166 10.749092 3.509357 7.912669 29 C 4.224177 7.476990 9.611308 3.509702 6.841970 30 C 5.069769 8.600966 10.653716 2.595168 7.923341 31 C 6.470884 9.732108 11.800497 1.160012 9.244869 32 H 3.327989 4.960922 5.978879 10.940287 2.140712 33 H 2.964854 2.720526 4.198845 9.370255 2.164794 34 H 3.992187 3.305066 3.917076 10.999647 2.197761 35 H 2.808730 5.334814 7.110644 9.347863 2.830127 36 H 4.068733 5.512472 6.830444 11.092205 2.771378 37 H 3.274940 6.411611 7.883681 10.194434 3.500356 38 H 3.769806 1.992219 4.082012 9.654117 1.934947 39 H 5.247357 3.538600 4.824887 11.464484 2.713654 40 H 7.577931 5.923269 5.389249 15.027884 4.725701 41 H 7.554948 5.217160 5.567896 13.930191 4.711449 42 H 6.376048 3.227751 2.152911 12.898990 3.925122 43 H 3.356780 7.350631 8.733162 7.730558 5.807944 44 H 7.162074 2.101104 2.150446 12.003014 4.923936 45 H 4.091005 8.431548 10.132275 5.633758 7.126297 46 H 2.472879 5.647836 7.818859 5.649816 4.745246 47 H 5.836524 9.803171 11.670683 3.492224 8.900459 48 H 4.856602 7.561630 9.750117 3.492464 7.155062 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526794 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166632 3.088522 1.393913 3.836902 4.492093 17 C 3.567523 3.638143 1.394850 3.628828 4.912948 18 C 3.672840 4.412561 5.890417 4.293331 2.217686 19 C 4.447602 4.387824 2.448954 4.860078 5.831906 20 C 4.745059 4.797682 2.438531 4.689767 6.168925 21 C 4.829900 2.528360 3.456534 6.032875 5.414469 22 C 3.915445 4.551721 6.182257 4.770523 2.436298 23 C 5.075599 5.073074 2.792453 5.193305 6.529549 24 C 4.941178 5.524712 7.021458 5.352918 3.586028 25 C 5.612398 3.475240 4.082860 6.531312 6.171836 26 C 6.160094 6.704164 8.326896 6.588541 4.722481 27 C 5.226350 5.711748 7.009527 5.442740 4.126752 28 C 7.354068 7.818010 9.424769 7.674222 5.972523 29 C 6.587749 6.982248 8.278082 6.710639 5.511435 30 C 7.538603 7.939852 9.404342 7.728060 6.302939 31 C 8.919311 9.263551 10.706109 9.042065 7.720027 32 H 1.093349 2.820123 2.635361 2.149263 2.110249 33 H 2.842329 1.091639 3.462483 4.184543 2.624785 34 H 2.746591 1.088989 2.863067 4.224715 3.073239 35 H 2.167667 4.191977 3.541144 1.090550 2.755889 36 H 2.171106 4.245465 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017891 1.092471 2.726259 38 H 3.224551 2.424404 2.713396 3.781111 3.754940 39 H 3.755487 3.879918 2.130492 3.635158 4.939396 40 H 5.160320 5.068084 3.424301 5.640295 6.474508 41 H 5.626243 5.705580 3.422498 5.392867 7.024638 42 H 4.988230 2.864108 3.753035 6.272156 5.569771 43 H 4.950271 5.422296 7.181834 5.813747 3.495925 44 H 6.467467 4.458351 4.880819 7.254577 7.021090 45 H 6.338465 6.921633 8.607573 6.861566 4.845850 46 H 4.583647 5.064660 6.148587 4.728621 3.726982 47 H 8.289273 8.743640 10.415971 8.629962 6.865996 48 H 7.055007 7.381830 8.513951 7.065339 6.144668 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630833 6.796948 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390730 8.135830 2.424668 0.000000 21 C 3.513244 4.145829 6.840017 4.232439 4.778925 22 C 6.655879 7.280913 1.367531 8.011356 8.551164 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900953 7.770102 1.475710 9.254441 9.142931 25 C 4.685398 4.171422 7.312126 5.296753 4.834362 26 C 9.124469 9.134624 2.509989 10.489721 10.501861 27 C 8.074390 7.529734 2.484105 9.380798 8.907817 28 C 10.313885 10.123489 3.780462 11.671813 11.503573 29 C 9.393255 8.695332 3.763726 10.681433 10.061747 30 C 10.435615 9.928699 4.269673 11.760277 11.305888 31 C 11.783390 11.148100 5.704806 13.093029 12.514816 32 H 2.751403 3.851856 4.310039 3.981756 4.822118 33 H 4.138310 4.472215 3.620789 5.461273 5.724149 34 H 2.923600 4.159670 4.700308 4.202386 5.157168 35 H 4.563393 3.834222 4.110429 5.585223 4.990100 36 H 3.374223 3.007337 5.356606 4.161300 3.855830 37 H 4.556253 4.632454 4.321518 5.524839 5.586074 38 H 3.997421 2.871706 4.913513 5.045310 4.186124 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647679 1.082442 3.410001 41 H 3.839308 2.163298 8.902254 3.399921 1.083116 42 H 3.414582 4.632672 7.091771 4.060853 5.146112 43 H 7.573213 8.317972 2.212404 8.918439 9.575401 44 H 5.569859 4.710428 8.037826 6.064811 5.264570 45 H 9.262247 9.535614 2.740299 10.628131 10.875712 46 H 7.297601 6.559050 2.673466 8.561834 7.928764 47 H 11.253149 11.158438 4.654718 12.618738 12.536241 48 H 9.718669 8.766109 4.630886 10.952989 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793310 8.844616 0.000000 24 C 7.844269 2.537823 9.783693 0.000000 25 C 2.091393 7.716395 5.337634 8.016546 0.000000 26 C 8.970028 3.031384 11.090904 1.400557 9.219911 27 C 7.913387 3.763506 9.722084 1.400302 7.723882 28 C 10.000720 4.411475 12.189546 2.421720 10.039200 29 C 9.061387 4.946469 10.952488 2.422072 8.679412 30 C 10.042799 5.207784 12.128153 2.794146 9.795049 31 C 11.274924 6.618957 13.399871 4.229301 10.875805 32 H 4.832800 4.220993 4.847023 5.694017 5.970497 33 H 3.238771 3.841965 6.110403 4.618990 3.884616 34 H 2.644441 4.520554 5.145938 5.959093 4.136297 35 H 6.343662 4.880917 5.734592 4.919110 6.513716 36 H 6.019754 5.791719 4.337013 6.413608 6.495831 37 H 6.910569 4.656825 5.955430 5.393370 7.551932 38 H 3.704343 5.656442 5.086938 5.589522 3.184000 39 H 4.594742 7.261953 3.369083 7.390197 4.181260 40 H 4.723402 8.516569 2.161419 9.974065 6.027770 41 H 5.582962 9.420941 2.144300 9.812209 5.307612 42 H 1.080323 6.936724 4.875494 8.215094 3.150750 43 H 7.627748 1.079889 9.814903 2.942620 8.521019 44 H 3.135670 8.553285 5.901011 8.606378 1.080418 45 H 9.185534 2.744357 11.344475 2.162237 9.660184 46 H 7.223546 4.025701 8.807933 2.146646 6.914836 47 H 10.900830 5.074528 13.184995 3.404342 11.001749 48 H 9.328809 5.884766 11.093797 3.405026 8.708943 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803708 6.149699 8.073702 7.528169 8.391181 33 H 5.758975 4.830385 6.833899 6.069128 6.967541 34 H 7.025218 6.364571 8.232648 7.674766 8.519441 35 H 6.212833 4.763148 7.164317 5.943737 7.049523 36 H 7.669928 6.423770 8.739149 7.662510 8.737049 37 H 6.492238 5.654944 7.606763 6.901557 7.786412 38 H 6.949022 5.179057 7.790957 6.255610 7.490782 39 H 8.783243 6.971790 9.664347 8.044714 9.337187 40 H 11.151320 10.207999 12.382147 11.535895 12.559320 41 H 11.193958 9.449622 12.122895 10.524917 11.819776 42 H 9.272510 8.450177 10.385353 9.655757 10.560099 43 H 2.929265 4.299316 4.257657 5.299978 5.282682 44 H 9.813526 8.163155 10.525548 8.999607 10.154523 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408295 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282008 3.310859 0.000000 34 H 9.883794 2.593220 1.778189 0.000000 35 H 8.298864 3.058447 4.284844 4.731611 0.000000 36 H 10.024783 2.492394 4.744208 4.530222 1.775857 37 H 9.105292 2.474204 4.898335 4.856635 1.774408 38 H 8.657898 4.034870 2.573318 3.479222 3.482199 39 H 10.487608 4.308066 4.508502 4.616918 3.521152 40 H 13.918789 4.511525 6.141416 4.677857 6.460470 41 H 12.965134 5.798267 6.571219 6.156892 5.546318 42 H 11.840441 4.756660 3.631751 2.540476 6.742620 43 H 6.622556 5.156265 4.672212 5.294767 5.939023 44 H 11.140134 6.907516 4.774927 5.187968 7.120485 45 H 4.583585 6.827918 6.013231 7.077888 6.644962 46 H 4.597192 5.590517 4.285549 5.829648 3.961868 47 H 2.675919 8.947389 7.748295 9.090557 8.164298 48 H 2.675821 8.060449 6.520012 8.177842 6.189142 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980645 4.816084 0.000000 39 H 3.154543 4.692999 2.392696 0.000000 40 H 4.968651 6.177933 6.022876 4.948371 0.000000 41 H 4.521335 6.287868 4.732914 2.493789 4.298143 42 H 6.245769 7.043007 4.521814 5.253155 4.320231 43 H 6.830252 5.623398 6.644925 8.319748 9.356401 44 H 7.183604 8.308035 3.707798 4.555694 6.826785 45 H 7.949617 6.654750 7.500737 9.294890 11.201954 46 H 5.632655 5.100896 4.220595 5.945022 9.441347 47 H 9.706927 8.492569 8.837162 10.725144 13.291802 48 H 7.933124 7.349419 6.311163 8.010020 11.864742 41 42 43 44 45 41 H 0.000000 42 H 6.040911 0.000000 43 H 10.464140 7.607833 0.000000 44 H 5.538079 4.166698 9.360895 0.000000 45 H 11.637427 9.366140 2.295045 10.335541 0.000000 46 H 8.426573 7.829600 4.766103 7.323988 4.295010 47 H 13.175873 11.238855 4.714310 11.498377 2.454712 48 H 10.460510 10.016724 6.315907 8.905940 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833826 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557236062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136091453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3367 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2866 1259. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000598 -0.000003563 -0.000002330 2 9 0.000000337 -0.000002294 -0.000000533 3 9 -0.000000253 0.000002044 0.000000552 4 8 -0.000000110 0.000001440 0.000000588 5 7 0.000000563 -0.000000895 0.000003309 6 7 0.000000219 -0.000000204 -0.000001832 7 7 0.000000001 0.000000711 0.000004348 8 7 0.000000045 -0.000000658 0.000005782 9 7 -0.000000213 0.000002040 -0.000000683 10 6 -0.000000087 0.000000287 0.000000181 11 6 0.000000063 -0.000000564 -0.000001766 12 6 0.000000151 -0.000001182 0.000001674 13 6 -0.000000077 0.000000645 -0.000000003 14 6 -0.000000272 0.000001173 -0.000003188 15 6 0.000000020 -0.000001270 -0.000001751 16 6 -0.000000166 -0.000000665 0.000000207 17 6 -0.000000360 0.000002417 0.000000715 18 6 0.000000024 -0.000001697 -0.000001996 19 6 0.000000374 -0.000000173 0.000000311 20 6 -0.000000564 0.000002963 0.000000736 21 6 0.000000333 -0.000001771 0.000004247 22 6 0.000000604 -0.000003282 -0.000002128 23 6 -0.000000445 0.000001699 0.000000136 24 6 0.000000127 -0.000000718 -0.000001505 25 6 -0.000000006 0.000000507 0.000005693 26 6 0.000000336 -0.000001928 -0.000001979 27 6 -0.000000217 0.000000974 -0.000000959 28 6 0.000000238 -0.000001078 -0.000001583 29 6 -0.000000412 0.000001617 -0.000000700 30 6 -0.000000079 0.000000683 -0.000001205 31 6 -0.000000464 0.000001229 -0.000000679 32 1 0.000000241 -0.000001352 -0.000002285 33 1 0.000000315 -0.000001571 0.000001667 34 1 0.000000525 -0.000002599 0.000001104 35 1 -0.000000414 0.000002225 -0.000002807 36 1 -0.000000341 0.000001816 -0.000003065 37 1 -0.000000264 0.000000741 -0.000004483 38 1 -0.000000399 0.000001828 0.000001974 39 1 -0.000000569 0.000003458 0.000000828 40 1 0.000000136 -0.000001197 -0.000000201 41 1 -0.000000764 0.000004318 0.000000965 42 1 0.000000631 -0.000002883 0.000003834 43 1 0.000000752 -0.000004486 -0.000002386 44 1 -0.000000113 0.000001646 0.000006690 45 1 0.000000476 -0.000003107 -0.000002741 46 1 -0.000000271 0.000001605 -0.000000483 47 1 0.000000281 -0.000001857 -0.000002216 48 1 -0.000000532 0.000002928 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006690 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000067 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= 9.05D-11 DEPred=-3.49D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42781 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.69881556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.84723711D-03 Quartic linear search produced a step of -0.89220. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 -0.00000 0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 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A2 1.87485 -0.00000 -0.00000 0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 0.00000 0.00000 -0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 -0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 0.00000 -0.00000 1.92101 A15 1.94517 0.00000 -0.00000 0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 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-0.00106 D118 -3.13981 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00170 0.00000 0.00000 -0.00000 0.00000 -0.00169 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 0.000030 0.000004 NO Predicted change in Energy=-2.186206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700347 2.596315 2 9 0 -3.549645 -1.001965 1.765933 3 9 0 -6.991708 -0.957326 -1.399676 4 8 0 -0.814816 0.237143 -1.265067 5 7 0 -2.120071 2.019276 0.700888 6 7 0 1.556014 -1.052326 0.249755 7 7 0 -1.849495 2.725918 -0.421326 8 7 0 -3.659671 3.572214 0.623154 9 7 0 8.633958 0.988862 -1.670919 10 6 0 -1.514320 -0.222095 -0.134177 11 6 0 -0.878587 -1.580407 0.289263 12 6 0 -1.368031 0.817727 1.004586 13 6 0 -2.998793 -0.433060 -0.467713 14 6 0 -0.819073 -2.561704 -0.885887 15 6 0 0.489744 -1.407770 0.898000 16 6 0 -3.943009 -0.807252 0.486976 17 6 0 -3.470931 -0.246546 -1.766908 18 6 0 2.659364 -0.983881 1.074636 19 6 0 -5.286037 -0.989751 0.207555 20 6 0 -4.810030 -0.418969 -2.100397 21 6 0 -3.204810 2.529838 1.300419 22 6 0 2.418026 -1.299716 2.383126 23 6 0 -5.695246 -0.787675 -1.101106 24 6 0 3.954484 -0.573915 0.498169 25 6 0 -2.799870 3.644686 -0.422097 26 6 0 5.152628 -0.726740 1.207152 27 6 0 3.991130 -0.017055 -0.786124 28 6 0 6.358182 -0.324424 0.655389 29 6 0 5.191258 0.386766 -1.349509 30 6 0 6.380393 0.235417 -0.627529 31 6 0 7.626678 0.651810 -1.204645 32 1 0 -1.529854 -1.997161 1.062295 33 1 0 -0.314003 1.082020 1.108746 34 1 0 -1.736498 0.429526 1.952969 35 1 0 -0.160768 -2.178971 -1.666560 36 1 0 -1.815348 -2.714753 -1.307433 37 1 0 -0.436333 -3.526782 -0.545848 38 1 0 -1.013346 1.183811 -1.365628 39 1 0 -2.758284 0.035174 -2.532153 40 1 0 -5.982865 -1.277123 0.984426 41 1 0 -5.163880 -0.271744 -3.113440 42 1 0 -3.614327 2.120789 2.212599 43 1 0 3.102980 -1.306505 3.217963 44 1 0 -2.867296 4.390589 -1.200804 45 1 0 5.153025 -1.174198 2.194763 46 1 0 3.064946 0.097397 -1.336538 47 1 0 7.281088 -0.447559 1.210411 48 1 0 5.211001 0.819571 -2.343232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755882 4.676630 0.000000 4 O 4.599529 4.266339 6.292764 0.000000 5 N 5.073858 3.507977 6.083205 2.957139 0.000000 6 N 2.560102 5.326263 8.705929 3.094875 4.811638 7 N 5.960407 4.644537 6.400454 2.824263 1.353484 8 N 7.159536 4.716054 5.975872 4.772973 2.188156 9 N 9.347887 12.814660 15.748735 9.487313 11.060576 10 C 3.850964 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106397 6.372676 2.392384 3.829940 12 C 3.663103 2.941151 6.368440 2.407167 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855124 14 C 3.920797 4.113509 6.398393 2.824419 5.019545 15 C 1.744963 4.151464 7.839282 3.014378 4.312149 16 C 5.234452 1.352176 3.588390 3.734435 3.370182 17 C 6.251628 3.613560 3.610532 2.746042 3.612311 18 C 2.534283 6.247401 9.963239 4.362916 5.656999 19 C 6.542914 2.333184 2.343834 4.864741 4.395562 20 C 7.400463 4.108158 2.353839 4.134005 4.585643 21 C 5.943267 3.579001 5.813038 4.189301 1.340436 22 C 1.715501 6.006886 10.147410 5.111019 5.868557 23 C 7.498075 3.587400 1.341171 4.989563 4.889585 24 C 3.981524 7.622493 11.116112 5.149081 6.608022 25 C 7.097802 5.190473 6.301244 4.032665 2.089301 26 C 4.705410 8.724537 12.423109 6.530798 7.790318 27 C 4.969008 8.021616 11.040076 4.836436 6.610947 28 C 6.079410 9.992868 13.521961 7.446838 8.796350 29 C 6.287237 9.382853 12.256989 6.008531 7.766901 30 C 6.759308 10.289093 13.447377 7.223399 8.786622 31 C 8.190311 11.682016 14.707976 8.451888 10.024975 32 H 2.775147 2.359041 6.080659 3.304544 4.075627 33 H 3.334029 3.904391 7.419087 2.568972 2.075253 34 H 3.346782 2.317683 6.385987 3.352949 2.059646 35 H 4.388133 4.965061 6.944450 2.535070 5.202783 36 H 4.787427 3.922627 5.467336 3.117138 5.151431 37 H 3.827401 4.627283 7.092536 3.850670 5.928582 38 H 5.212777 4.584442 6.350310 0.972474 2.488641 39 H 6.458883 4.491709 4.493266 2.328812 3.846626 40 H 6.949292 2.570414 2.608444 5.836262 5.086042 41 H 8.353306 5.191075 2.597685 4.752874 5.390978 42 H 5.823652 3.155201 5.824949 4.845570 2.127998 43 H 2.452358 6.816051 11.106181 6.150572 6.684067 44 H 8.043713 6.192477 6.756517 4.633348 3.130160 45 H 4.439004 8.714931 12.667342 7.041124 8.082565 46 H 4.898491 7.388284 10.112009 3.882935 5.893142 47 H 6.779919 10.859132 14.518441 8.493554 9.732763 48 H 7.108312 9.846428 12.367448 6.149156 8.028111 6 7 8 9 10 6 N 0.000000 7 N 5.130591 0.000000 8 N 6.980627 2.254749 0.000000 9 N 7.612669 10.699609 12.769878 0.000000 10 C 3.203691 2.980869 4.424122 10.335160 0.000000 11 C 2.491527 4.471246 5.864761 10.046490 1.558355 12 C 3.552029 2.430273 3.603373 10.355066 1.549004 13 C 4.652367 3.361871 4.203447 11.780936 1.536038 14 C 3.034623 5.407081 6.926120 10.128306 2.553861 15 C 1.297494 4.929506 6.487944 8.869690 2.547054 16 C 5.509590 4.206079 4.390734 12.886529 2.574251 17 C 5.475982 3.643513 4.508985 12.168146 2.548477 18 C 1.379310 6.027464 7.803335 6.864806 4.411484 19 C 6.842467 5.100148 4.860999 14.184845 3.864185 20 C 6.815487 4.634044 4.966951 13.524321 3.842718 21 C 6.049896 2.199939 1.323682 12.302841 3.533972 22 C 2.314203 6.502493 7.985712 7.765995 4.791809 23 C 7.380761 5.253307 5.111288 14.450151 4.328392 24 C 2.458302 6.739476 8.670718 5.389313 5.516471 25 C 6.441043 1.321873 1.355381 11.804464 4.085038 26 C 3.736075 7.975119 9.822356 4.831795 6.819240 27 C 2.841588 6.462961 8.567593 4.832244 5.547707 28 C 4.873931 8.822123 10.749055 3.509357 7.912659 29 C 4.224173 7.476989 9.611317 3.509702 6.841967 30 C 5.069768 8.600940 10.653699 2.595168 7.923333 31 C 6.470883 9.732079 11.800477 1.160012 9.244861 32 H 3.327989 4.960925 5.978871 10.940286 2.140711 33 H 2.964838 2.720524 4.198851 9.370231 2.164794 34 H 3.992175 3.305066 3.917076 10.999626 2.197761 35 H 2.808724 5.334823 7.110642 9.347854 2.830134 36 H 4.068731 5.512463 6.830420 11.092199 2.771370 37 H 3.274960 6.411614 7.883667 10.194459 3.500355 38 H 3.769799 1.992222 4.082004 9.654102 1.934946 39 H 5.247364 3.538586 4.824843 11.464485 2.713654 40 H 7.577926 5.923278 5.389232 15.027876 4.725702 41 H 7.554956 5.217145 5.567835 13.930195 4.711450 42 H 6.376036 3.227751 2.152911 12.898971 3.925111 43 H 3.356780 7.350637 8.733177 7.730562 5.807947 44 H 7.162061 2.101104 2.150446 12.002983 4.923931 45 H 4.091014 8.431495 10.132225 5.633758 7.126285 46 H 2.472866 5.647872 7.818901 5.649815 4.745252 47 H 5.836530 9.803115 11.670632 3.492224 8.900447 48 H 4.856595 7.561645 9.750143 3.492463 7.155063 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532143 3.910984 3.075252 0.000000 15 C 1.507546 2.900952 3.871063 2.495359 0.000000 16 C 3.166630 3.088525 1.393913 3.836904 4.492089 17 C 3.567530 3.638137 1.394850 3.628844 4.912954 18 C 3.672840 4.412552 5.890415 4.293332 2.217687 19 C 4.447602 4.387824 2.448954 4.860084 5.831903 20 C 4.745067 4.797676 2.438531 4.689785 6.168931 21 C 4.829893 2.528359 3.456515 6.032866 5.414464 22 C 3.915445 4.551721 6.182258 4.770521 2.436298 23 C 5.075604 5.073070 2.792453 5.193319 6.529552 24 C 4.941178 5.524699 7.021455 5.352921 3.586028 25 C 5.612394 3.475239 4.082850 6.531304 6.171833 26 C 6.160099 6.704134 8.326890 6.588560 4.722485 27 C 5.226343 5.711752 7.009527 5.442723 4.126749 28 C 7.354071 7.817980 9.424762 7.674238 5.972525 29 C 6.587743 6.982247 8.278081 6.710625 5.511432 30 C 7.538602 7.939834 9.404336 7.728062 6.302940 31 C 8.919309 9.263532 10.706103 9.042067 7.720026 32 H 1.093349 2.820126 2.635360 2.149263 2.110249 33 H 2.842328 1.091639 3.462483 4.184540 2.624781 34 H 2.746592 1.088989 2.863066 4.224717 3.073235 35 H 2.167667 4.191980 3.541162 1.090550 2.755881 36 H 2.171105 4.245461 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017888 1.092471 2.726267 38 H 3.224550 2.424404 2.713397 3.781107 3.754941 39 H 3.755496 3.879912 2.130492 3.635176 4.939404 40 H 5.160319 5.068086 3.424301 5.640299 6.474505 41 H 5.626253 5.705572 3.422498 5.392890 7.024647 42 H 4.988222 2.864107 3.753012 6.272145 5.569766 43 H 4.950271 5.422300 7.181835 5.813743 3.495925 44 H 6.467462 4.458350 4.880809 7.254569 7.021087 45 H 6.338475 6.921593 8.607566 6.861597 4.845857 46 H 4.583634 5.064684 6.148591 4.728584 3.726976 47 H 8.289279 8.743602 10.415962 8.629987 6.866000 48 H 7.054998 7.381839 8.513951 7.065314 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630827 6.796952 0.000000 19 C 1.383873 2.783068 7.992575 0.000000 20 C 2.756263 1.390731 8.135835 2.424668 0.000000 21 C 3.513231 4.145795 6.840010 4.232417 4.778885 22 C 6.655875 7.280918 1.367531 8.011353 8.551169 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900947 7.770105 1.475710 9.254437 9.142935 25 C 4.685395 4.171394 7.312119 5.296744 4.834328 26 C 9.124459 9.134626 2.509990 10.489714 10.501865 27 C 8.074388 7.529738 2.484105 9.380797 8.907820 28 C 10.313875 10.123490 3.780463 11.671805 11.503576 29 C 9.393252 8.695333 3.763726 10.681430 10.061750 30 C 10.435608 9.928699 4.269673 11.760272 11.305890 31 C 11.783382 11.148098 5.704806 13.093022 12.514817 32 H 2.751398 3.851859 4.310039 3.981754 4.822122 33 H 4.138312 4.472210 3.620777 5.461272 5.724144 34 H 2.923602 4.159665 4.700297 4.202385 5.157162 35 H 4.563406 3.834255 4.110418 5.585242 4.990136 36 H 3.374226 3.007344 5.356605 4.161310 3.855844 37 H 4.556242 4.632464 4.321534 5.524832 5.586085 38 H 3.997424 2.871701 4.913510 5.045311 4.186120 39 H 3.350879 1.082974 6.587739 3.866006 2.145302 40 H 2.151569 3.865455 8.647674 1.082442 3.410000 41 H 3.839308 2.163299 8.902262 3.399921 1.083116 42 H 3.414562 4.632636 7.091765 4.060822 5.146068 43 H 7.573210 8.317978 2.212404 8.918435 9.575406 44 H 5.569857 4.710400 8.037819 6.064803 5.264536 45 H 9.262236 9.535616 2.740300 10.628124 10.875717 46 H 7.297604 6.559055 2.673466 8.561835 7.928768 47 H 11.253136 11.158438 4.654718 12.618729 12.536243 48 H 9.718668 8.766110 4.630886 10.952988 10.100198 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793274 8.844617 0.000000 24 C 7.844258 2.537824 9.783694 0.000000 25 C 2.091393 7.716400 5.337610 8.016532 0.000000 26 C 8.969993 3.031380 11.090904 1.400558 9.219872 27 C 7.913398 3.763512 9.722085 1.400302 7.723894 28 C 10.000685 4.411473 12.189545 2.421720 10.039159 29 C 9.061393 4.946473 10.952488 2.422072 8.679416 30 C 10.042782 5.207785 12.128151 2.794146 9.795027 31 C 11.274904 6.618958 13.399869 4.229301 10.875779 32 H 4.832794 4.220993 4.847025 5.694017 5.970494 33 H 3.238778 3.841966 6.110399 4.618973 3.884619 34 H 2.644442 4.520552 5.145935 5.959078 4.136297 35 H 6.343660 4.880904 5.734622 4.919101 6.513718 36 H 6.019736 5.791719 4.337027 6.413606 6.495811 37 H 6.910558 4.656832 5.955433 5.393391 7.551925 38 H 3.704337 5.656446 5.086936 5.589515 3.183995 39 H 4.594708 7.261961 3.369083 7.390203 4.181225 40 H 4.723387 8.516563 2.161418 9.974059 6.027767 41 H 5.582917 9.420948 2.144300 9.812216 5.307570 42 H 1.080323 6.936730 4.875452 8.215084 3.150750 43 H 7.627760 1.079889 9.814903 2.942622 8.521031 44 H 3.135670 8.553290 5.900988 8.606364 1.080418 45 H 9.185485 2.744349 11.344475 2.162237 9.660131 46 H 7.223583 4.025709 8.807936 2.146646 6.914877 47 H 10.900782 5.074524 13.184993 3.404342 11.001694 48 H 9.328830 5.884772 11.093797 3.405026 8.708965 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149694 8.073706 7.528164 8.391181 33 H 5.758937 4.830390 6.833862 6.069126 6.967520 34 H 7.025187 6.364573 8.232618 7.674764 8.519423 35 H 6.212839 4.763119 7.164321 5.943711 7.049514 36 H 7.669943 6.423747 8.739161 7.662488 8.737045 37 H 6.492283 5.654940 7.606806 6.901558 7.786435 38 H 6.949003 5.179062 7.790937 6.255610 7.490769 39 H 8.783248 6.971795 9.664351 8.044718 9.337190 40 H 11.151311 10.207996 12.382138 11.535892 12.559313 41 H 11.193966 9.449628 12.122902 10.524922 11.819781 42 H 9.272478 8.450188 10.385321 9.655764 10.560084 43 H 2.929257 4.299326 4.257653 5.299988 5.282686 44 H 9.813486 8.163167 10.525505 8.999612 10.154500 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.281985 3.310862 0.000000 34 H 9.883775 2.593224 1.778188 0.000000 35 H 8.298855 3.058447 4.284841 4.731614 0.000000 36 H 10.024777 2.492400 4.744201 4.530224 1.775857 37 H 9.105317 2.474198 4.898337 4.856634 1.774408 38 H 8.657884 4.034869 2.573318 3.479222 3.482204 39 H 10.487609 4.308071 4.508496 4.616913 3.521189 40 H 13.918781 4.511521 6.141417 4.677859 6.460485 41 H 12.965138 5.798273 6.571212 6.156885 5.546360 42 H 11.840424 4.756652 3.631758 2.540476 6.742616 43 H 6.622560 5.156265 4.672218 5.294767 5.939008 44 H 11.140106 6.907512 4.774930 5.187968 7.120487 45 H 4.583584 6.827929 6.013181 7.077847 6.644981 46 H 4.597191 5.590506 4.285580 5.829668 3.961817 47 H 2.675919 8.947396 7.748249 9.090519 8.164310 48 H 2.675821 8.060441 6.520023 8.177849 6.189106 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980627 4.816084 0.000000 39 H 3.154546 4.693015 2.392688 0.000000 40 H 4.968662 6.177923 6.022879 4.948371 0.000000 41 H 4.521351 6.287885 4.732908 2.493789 4.298143 42 H 6.245752 7.042992 4.521807 5.253121 4.320208 43 H 6.830251 5.623402 6.644932 8.319757 9.356395 44 H 7.183582 8.308027 3.707793 4.555658 6.826783 45 H 7.949648 6.654812 7.500714 9.294897 11.201944 46 H 5.632610 5.100864 4.220617 5.945029 9.441349 47 H 9.706949 8.492623 8.837136 10.725148 13.291791 48 H 7.933089 7.349405 6.311170 8.010023 11.864740 41 42 43 44 45 41 H 0.000000 42 H 6.040863 0.000000 43 H 10.464147 7.607845 0.000000 44 H 5.538034 4.166697 9.360907 0.000000 45 H 11.637438 9.366093 2.295022 10.335486 0.000000 46 H 8.426578 7.829634 4.766117 7.324030 4.295010 47 H 13.175880 11.238810 4.714301 11.498319 2.454711 48 H 10.460513 10.016744 6.315920 8.905964 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833832 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8566937974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8145792856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000626 -0.000003560 -0.000002375 2 9 0.000000425 -0.000002306 -0.000000361 3 9 -0.000000375 0.000002054 0.000000491 4 8 -0.000000270 0.000001715 0.000000623 5 7 0.000000027 -0.000001072 0.000003131 6 7 0.000000068 -0.000000498 -0.000001718 7 7 -0.000000017 0.000000633 0.000004275 8 7 0.000000243 -0.000000783 0.000005772 9 7 -0.000000366 0.000001957 -0.000000608 10 6 -0.000000024 0.000000220 0.000000235 11 6 -0.000000025 -0.000000326 -0.000001839 12 6 0.000000367 -0.000001340 0.000001618 13 6 -0.000000085 0.000000756 0.000000291 14 6 -0.000000278 0.000001220 -0.000003105 15 6 0.000000146 -0.000001304 -0.000001849 16 6 0.000000134 -0.000000533 -0.000000026 17 6 -0.000000437 0.000002377 0.000000529 18 6 0.000000376 -0.000001584 -0.000001726 19 6 -0.000000066 -0.000000162 -0.000000031 20 6 -0.000000484 0.000002925 0.000000702 21 6 0.000000505 -0.000001626 0.000004456 22 6 0.000000467 -0.000003258 -0.000002251 23 6 -0.000000226 0.000001605 0.000000487 24 6 0.000000064 -0.000000817 -0.000001634 25 6 0.000000110 0.000000605 0.000005620 26 6 0.000000258 -0.000001928 -0.000002149 27 6 -0.000000194 0.000001005 -0.000000764 28 6 0.000000136 -0.000001072 -0.000001845 29 6 -0.000000312 0.000001589 -0.000000608 30 6 -0.000000086 0.000000636 -0.000001073 31 6 -0.000000259 0.000001350 -0.000000821 32 1 0.000000180 -0.000001432 -0.000002188 33 1 0.000000303 -0.000001504 0.000001688 34 1 0.000000447 -0.000002617 0.000001095 35 1 -0.000000473 0.000002228 -0.000002801 36 1 -0.000000388 0.000001751 -0.000003091 37 1 -0.000000188 0.000000720 -0.000004526 38 1 -0.000000277 0.000001826 0.000001953 39 1 -0.000000607 0.000003459 0.000000833 40 1 0.000000222 -0.000001168 -0.000000160 41 1 -0.000000732 0.000004306 0.000000990 42 1 0.000000560 -0.000002940 0.000003816 43 1 0.000000720 -0.000004426 -0.000002376 44 1 -0.000000169 0.000001677 0.000006704 45 1 0.000000506 -0.000003129 -0.000002675 46 1 -0.000000297 0.000001674 -0.000000491 47 1 0.000000281 -0.000001883 -0.000002204 48 1 -0.000000535 0.000002983 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006704 RMS 0.000001849 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 0.000000037 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= -1.16D-10 DEPred=-2.19D-11 R= 5.30D+00 Trust test= 5.30D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42781 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.45940919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.84723694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 -0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 -0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 -0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 -0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 -0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75781 0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 0.00000 0.00000 1.35527 D8 3.03749 0.00000 0.00000 0.00001 0.00001 3.03750 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D11 1.05868 -0.00000 0.00000 -0.00000 -0.00000 1.05868 D12 3.12169 0.00000 0.00000 -0.00000 -0.00000 3.12169 D13 1.97368 0.00000 0.00000 0.00001 0.00001 1.97369 D14 -2.22304 0.00000 0.00000 0.00001 0.00001 -2.22303 D15 -0.16003 0.00000 0.00000 0.00001 0.00001 -0.16001 D16 -0.01593 0.00000 0.00000 0.00000 0.00000 -0.01592 D17 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D18 -3.02909 -0.00000 0.00000 -0.00001 -0.00001 -3.02910 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D21 -3.13782 0.00000 0.00000 -0.00000 -0.00000 -3.13782 D22 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00221 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 0.00000 0.00000 3.13558 D26 0.01432 -0.00000 0.00000 -0.00000 -0.00000 0.01432 D27 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D30 -0.92185 0.00000 0.00000 -0.00000 -0.00000 -0.92186 D31 1.25001 -0.00000 0.00000 -0.00000 -0.00000 1.25000 D32 -2.98755 0.00000 0.00000 -0.00000 -0.00000 -2.98755 D33 -2.99269 -0.00000 0.00000 -0.00000 -0.00000 -2.99269 D34 -0.82083 -0.00000 0.00000 -0.00000 -0.00000 -0.82083 D35 1.22480 -0.00000 0.00000 -0.00000 -0.00000 1.22480 D36 1.17419 0.00000 0.00000 -0.00000 -0.00000 1.17418 D37 -2.93714 -0.00000 0.00000 -0.00000 -0.00000 -2.93714 D38 -0.89151 0.00000 0.00000 -0.00000 -0.00000 -0.89151 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 0.00000 0.00000 -0.85431 D41 -2.96154 -0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 0.00000 0.00000 0.00000 0.00000 1.20053 D44 -0.90670 -0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 -0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07216 0.00000 0.00000 0.00001 0.00001 -3.07215 D49 0.06285 0.00000 0.00000 0.00001 0.00001 0.06286 D50 1.14811 0.00000 0.00000 0.00001 0.00001 1.14811 D51 -2.00008 0.00000 0.00000 0.00001 0.00001 -2.00007 D52 -0.97060 0.00000 0.00000 0.00001 0.00001 -0.97060 D53 2.16440 0.00000 0.00000 0.00001 0.00001 2.16441 D54 1.11857 0.00000 0.00000 -0.00001 -0.00001 1.11856 D55 -0.98385 0.00000 0.00000 -0.00001 -0.00001 -0.98386 D56 -3.07145 -0.00000 0.00000 -0.00001 -0.00001 -3.07146 D57 -1.07270 -0.00000 0.00000 -0.00001 -0.00001 -1.07271 D58 3.10806 -0.00000 0.00000 -0.00001 -0.00001 3.10805 D59 1.02046 -0.00000 0.00000 -0.00001 -0.00001 1.02045 D60 -3.12422 -0.00000 0.00000 -0.00001 -0.00001 -3.12423 D61 1.05655 -0.00000 0.00000 -0.00001 -0.00001 1.05654 D62 -1.03105 -0.00000 0.00000 -0.00001 -0.00001 -1.03106 D63 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 D64 -1.22258 0.00000 0.00000 -0.00000 -0.00000 -1.22258 D65 -2.17090 0.00000 0.00000 -0.00000 -0.00000 -2.17090 D66 0.95983 -0.00000 0.00000 -0.00000 -0.00000 0.95983 D67 -0.10485 -0.00000 0.00000 -0.00000 -0.00000 -0.10485 D68 3.02588 -0.00000 0.00000 -0.00000 -0.00000 3.02588 D69 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D70 3.13075 0.00000 0.00000 0.00000 0.00000 3.13076 D71 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D74 0.01636 -0.00000 0.00000 -0.00000 -0.00000 0.01635 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13141 0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13720 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D85 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D89 -2.92619 0.00000 0.00000 0.00003 0.00003 -2.92616 D90 0.21702 0.00000 0.00000 0.00003 0.00003 0.21705 D91 0.23003 0.00000 0.00000 0.00003 0.00003 0.23006 D92 -2.90994 0.00000 0.00000 0.00003 0.00003 -2.90991 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13070 D102 0.02393 -0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.148556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700336 2.596320 2 9 0 -3.549651 -1.001948 1.765936 3 9 0 -6.991703 -0.957344 -1.399686 4 8 0 -0.814815 0.237146 -1.265064 5 7 0 -2.120077 2.019278 0.700886 6 7 0 1.556014 -1.052326 0.249757 7 7 0 -1.849499 2.725919 -0.421329 8 7 0 -3.659669 3.572222 0.623153 9 7 0 8.633958 0.988856 -1.670924 10 6 0 -1.514321 -0.222092 -0.134174 11 6 0 -0.878587 -1.580404 0.289268 12 6 0 -1.368035 0.817731 1.004588 13 6 0 -2.998793 -0.433060 -0.467713 14 6 0 -0.819074 -2.561703 -0.885879 15 6 0 0.489744 -1.407765 0.898003 16 6 0 -3.943011 -0.807245 0.486975 17 6 0 -3.470926 -0.246560 -1.766912 18 6 0 2.659365 -0.983879 1.074637 19 6 0 -5.286038 -0.989750 0.207552 20 6 0 -4.810023 -0.418991 -2.100404 21 6 0 -3.204812 2.529845 1.300419 22 6 0 2.418027 -1.299708 2.383129 23 6 0 -5.695242 -0.787688 -1.101113 24 6 0 3.954485 -0.573915 0.498169 25 6 0 -2.799870 3.644691 -0.422099 26 6 0 5.152633 -0.726773 1.207137 27 6 0 3.991125 -0.017023 -0.786111 28 6 0 6.358187 -0.324457 0.655374 29 6 0 5.191254 0.386796 -1.349496 30 6 0 6.380394 0.235415 -0.627530 31 6 0 7.626678 0.651806 -1.204649 32 1 0 -1.529854 -1.997155 1.062302 33 1 0 -0.314008 1.082027 1.108749 34 1 0 -1.736504 0.429531 1.952971 35 1 0 -0.160779 -2.178966 -1.666558 36 1 0 -1.815351 -2.714762 -1.307417 37 1 0 -0.436323 -3.526777 -0.545841 38 1 0 -1.013346 1.183813 -1.365626 39 1 0 -2.758277 0.035154 -2.532157 40 1 0 -5.982868 -1.277116 0.984423 41 1 0 -5.163869 -0.271776 -3.113450 42 1 0 -3.614329 2.120798 2.212600 43 1 0 3.102981 -1.306491 3.217966 44 1 0 -2.867295 4.390593 -1.200806 45 1 0 5.153032 -1.174256 2.194737 46 1 0 3.064938 0.097453 -1.336514 47 1 0 7.281096 -0.447617 1.210384 48 1 0 5.210993 0.819626 -2.343209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599527 4.266338 6.292764 0.000000 5 N 5.073858 3.507965 6.083209 2.957137 0.000000 6 N 2.560102 5.326270 8.705926 3.094874 4.811643 7 N 5.960406 4.644527 6.400459 2.824261 1.353484 8 N 7.159535 4.716046 5.975894 4.772976 2.188155 9 N 9.347887 12.814665 15.748732 9.487313 11.060584 10 C 3.850963 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106403 6.372673 2.392384 3.829939 12 C 3.663103 2.941144 6.368443 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419649 2.855123 14 C 3.920797 4.113516 6.398384 2.824420 5.019543 15 C 1.744963 4.151471 7.839280 3.014376 4.312151 16 C 5.234456 1.352176 3.588391 3.734435 3.370175 17 C 6.251625 3.613560 3.610532 2.746042 3.612318 18 C 2.534283 6.247408 9.963237 4.362915 5.657005 19 C 6.542918 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134005 4.585650 21 C 5.943267 3.578991 5.813054 4.189303 1.340436 22 C 1.715500 6.006894 10.147410 5.111017 5.868560 23 C 7.498075 3.587400 1.341171 4.989563 4.889588 24 C 3.981524 7.622500 11.116110 5.149080 6.608028 25 C 7.097801 5.190464 6.301259 4.032666 2.089301 26 C 4.705411 8.724548 12.423107 6.530800 7.790340 27 C 4.969006 8.021616 11.040072 4.836430 6.610936 28 C 6.079411 9.992877 13.521959 7.446840 8.796369 29 C 6.287235 9.382854 12.256985 6.008526 7.766893 30 C 6.759307 10.289098 13.447374 7.223398 8.786629 31 C 8.190311 11.682021 14.707973 8.451887 10.024982 32 H 2.775147 2.359050 6.080657 3.304545 4.075625 33 H 3.334028 3.904386 7.419090 2.568972 2.075253 34 H 3.346785 2.317675 6.385989 3.352949 2.059646 35 H 4.388139 4.965062 6.944430 2.535065 5.202777 36 H 4.787424 3.922630 5.467325 3.117150 5.151434 37 H 3.827398 4.627298 7.092534 3.850668 5.928582 38 H 5.212775 4.584438 6.350312 0.972474 2.488640 39 H 6.458878 4.491709 4.493266 2.328813 3.846636 40 H 6.949297 2.570413 2.608444 5.836262 5.086036 41 H 8.353302 5.191075 2.597684 4.752874 5.390989 42 H 5.823654 3.155191 5.824966 4.845572 2.127998 43 H 2.452359 6.816059 11.106182 6.150568 6.684068 44 H 8.043712 6.192469 6.756532 4.633350 3.130160 45 H 4.439005 8.714945 12.667341 7.041127 8.082596 46 H 4.898488 7.388279 10.112004 3.882924 5.893114 47 H 6.779920 10.859144 14.518439 8.493557 9.732790 48 H 7.108310 9.846425 12.367443 6.149149 8.028092 6 7 8 9 10 6 N 0.000000 7 N 5.130595 0.000000 8 N 6.980632 2.254748 0.000000 9 N 7.612670 10.699615 12.769881 0.000000 10 C 3.203692 2.980867 4.424126 10.335161 0.000000 11 C 2.491528 4.471245 5.864764 10.046491 1.558355 12 C 3.552034 2.430273 3.603374 10.355073 1.549003 13 C 4.652367 3.361870 4.203455 11.780936 1.536038 14 C 3.034622 5.407081 6.926124 10.128306 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547055 16 C 5.509592 4.206074 4.390736 12.886530 2.574251 17 C 5.475978 3.643522 4.509006 12.168142 2.548477 18 C 1.379310 6.027468 7.803339 6.864805 4.411485 19 C 6.842468 5.100145 4.861007 14.184845 3.864185 20 C 6.815482 4.634053 4.966977 13.524316 3.842718 21 C 6.049901 2.199939 1.323682 12.302846 3.533975 22 C 2.314204 6.502494 7.985713 7.765994 4.791809 23 C 7.380759 5.253311 5.111308 14.450148 4.328392 24 C 2.458302 6.739481 8.670722 5.389313 5.516472 25 C 6.441047 1.321873 1.355381 11.804468 4.085040 26 C 3.736072 7.975138 9.822376 4.831795 6.819244 27 C 2.841592 6.462947 8.567577 4.832244 5.547703 28 C 4.873929 8.822141 10.749074 3.509357 7.912663 29 C 4.224175 7.476977 9.611302 3.509702 6.841965 30 C 5.069768 8.600945 10.653702 2.595168 7.923334 31 C 6.470883 9.732084 11.800480 1.160012 9.244862 32 H 3.327990 4.960923 5.978874 10.940287 2.140712 33 H 2.964846 2.720524 4.198848 9.370239 2.164794 34 H 3.992181 3.305066 3.917076 10.999634 2.197761 35 H 2.808729 5.334816 7.110638 9.347861 2.830129 36 H 4.068733 5.512469 6.830430 11.092204 2.771375 37 H 3.274949 6.411612 7.883673 10.194447 3.500355 38 H 3.769800 1.992220 4.082006 9.654103 1.934946 39 H 5.247357 3.538600 4.824867 11.464479 2.713655 40 H 7.577929 5.923273 5.389234 15.027878 4.725701 41 H 7.554949 5.217159 5.567867 13.930188 4.711450 42 H 6.376042 3.227751 2.152911 12.898977 3.925114 43 H 3.356780 7.350636 8.733175 7.730560 5.807946 44 H 7.162065 2.101104 2.150446 12.002986 4.923933 45 H 4.091009 8.431524 10.132257 5.633758 7.126292 46 H 2.472873 5.647839 7.818866 5.649815 4.745244 47 H 5.836526 9.803141 11.670660 3.492224 8.900452 48 H 4.856599 7.561621 9.750115 3.492463 7.155058 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871062 2.495359 0.000000 16 C 3.166631 3.088522 1.393913 3.836904 4.492092 17 C 3.567525 3.638141 1.394850 3.628832 4.912950 18 C 3.672840 4.412557 5.890416 4.293331 2.217687 19 C 4.447603 4.387823 2.448954 4.860081 5.831905 20 C 4.745061 4.797680 2.438531 4.689772 6.168927 21 C 4.829896 2.528359 3.456521 6.032868 5.414468 22 C 3.915445 4.551724 6.182259 4.770521 2.436298 23 C 5.075601 5.073072 2.792453 5.193310 6.529550 24 C 4.941178 5.524704 7.021455 5.352920 3.586028 25 C 5.612395 3.475239 4.082854 6.531306 6.171835 26 C 6.160096 6.704151 8.326892 6.588548 4.722483 27 C 5.226347 5.711744 7.009523 5.442735 4.126751 28 C 7.354069 7.817995 9.424764 7.674229 5.972524 29 C 6.587746 6.982241 8.278078 6.710635 5.511433 30 C 7.538602 7.939840 9.404336 7.728062 6.302939 31 C 8.919310 9.263538 10.706103 9.042068 7.720026 32 H 1.093349 2.820124 2.635360 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184542 2.624785 34 H 2.746592 1.088989 2.863066 4.224716 3.073239 35 H 2.167667 4.191978 3.541149 1.090550 2.755886 36 H 2.171106 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726261 38 H 3.224551 2.424404 2.713397 3.781109 3.754940 39 H 3.755489 3.879917 2.130492 3.635162 4.939398 40 H 5.160320 5.068083 3.424301 5.640298 6.474508 41 H 5.626246 5.705578 3.422498 5.392873 7.024641 42 H 4.988225 2.864108 3.753019 6.272148 5.569771 43 H 4.950271 5.422301 7.181836 5.813744 3.495925 44 H 6.467464 4.458351 4.880814 7.254572 7.021088 45 H 6.338470 6.921617 8.607570 6.861578 4.845854 46 H 4.583641 5.064663 6.148585 4.728608 3.726979 47 H 8.289276 8.743622 10.415965 8.629973 6.865997 48 H 7.055003 7.381826 8.513946 7.065331 6.144666 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796948 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390730 8.135831 2.424668 0.000000 21 C 3.513232 4.145812 6.840015 4.232423 4.778904 22 C 6.655879 7.280915 1.367531 8.011356 8.551166 23 C 2.364894 2.384049 8.635499 1.385958 1.384967 24 C 7.900949 7.770101 1.475710 9.254438 9.142931 25 C 4.685394 4.171411 7.312122 5.296747 4.834349 26 C 9.124464 9.134623 2.509989 10.489718 10.501861 27 C 8.074386 7.529732 2.484105 9.380795 8.907815 28 C 10.313879 10.123487 3.780463 11.671809 11.503571 29 C 9.393250 8.695328 3.763726 10.681428 10.061744 30 C 10.435609 9.928695 4.269673 11.760273 11.305885 31 C 11.783384 11.148095 5.704806 13.093023 12.514812 32 H 2.751402 3.851856 4.310040 3.981756 4.822118 33 H 4.138310 4.472214 3.620784 5.461272 5.724148 34 H 2.923599 4.159668 4.700305 4.202384 5.157165 35 H 4.563398 3.834232 4.110425 5.585231 4.990111 36 H 3.374226 3.007338 5.356606 4.161305 3.855834 37 H 4.556251 4.632456 4.321524 5.524838 5.586077 38 H 3.997422 2.871706 4.913510 5.045310 4.186124 39 H 3.350879 1.082974 6.587734 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410001 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414564 4.632652 7.091771 4.060829 5.146087 43 H 7.573213 8.317975 2.212404 8.918439 9.575404 44 H 5.569856 4.710418 8.037821 6.064807 5.264557 45 H 9.262243 9.535614 2.740299 10.628129 10.875713 46 H 7.297598 6.559048 2.673466 8.561831 7.928761 47 H 11.253143 11.158436 4.654718 12.618733 12.536239 48 H 9.718664 8.766104 4.630886 10.952984 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793289 8.844617 0.000000 24 C 7.844263 2.537824 9.783692 0.000000 25 C 2.091393 7.716400 5.337623 8.016535 0.000000 26 C 8.970014 3.031382 11.090903 1.400558 9.219892 27 C 7.913385 3.763508 9.722081 1.400302 7.723877 28 C 10.000703 4.411474 12.189544 2.421720 10.039177 29 C 9.061382 4.946471 10.952484 2.422072 8.679401 30 C 10.042787 5.207784 12.128149 2.794146 9.795030 31 C 11.274909 6.618957 13.399867 4.229301 10.875783 32 H 4.832796 4.220993 4.847023 5.694017 5.970495 33 H 3.238775 3.841968 6.110401 4.618980 3.884617 34 H 2.644441 4.520557 5.145936 5.959086 4.136297 35 H 6.343657 4.880911 5.734603 4.919108 6.513713 36 H 6.019743 5.791718 4.337018 6.413608 6.495822 37 H 6.910563 4.656825 5.955431 5.393379 7.551928 38 H 3.704338 5.656444 5.086938 5.589515 3.183996 39 H 4.594727 7.261956 3.369083 7.390196 4.181247 40 H 4.723388 8.516568 2.161419 9.974062 6.027765 41 H 5.582940 9.420944 2.144300 9.812210 5.307596 42 H 1.080323 6.936734 4.875467 8.215090 3.150750 43 H 7.627760 1.079889 9.814904 2.942621 8.521028 44 H 3.135670 8.553289 5.901002 8.606366 1.080418 45 H 9.185517 2.744354 11.344475 2.162237 9.660162 46 H 7.223553 4.025704 8.807931 2.146646 6.914841 47 H 10.900810 5.074527 13.184992 3.404342 11.001721 48 H 9.328807 5.884768 11.093792 3.405026 8.708937 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803711 6.149697 8.073704 7.528167 8.391182 33 H 5.758958 4.830381 6.833881 6.069121 6.967527 34 H 7.025206 6.364567 8.232635 7.674760 8.519431 35 H 6.212836 4.763139 7.164320 5.943729 7.049521 36 H 7.669934 6.423762 8.739155 7.662503 8.737049 37 H 6.492256 5.654944 7.606782 6.901560 7.786423 38 H 6.949010 5.179052 7.790944 6.255602 7.490770 39 H 8.783242 6.971788 9.664345 8.044711 9.337184 40 H 11.151317 10.207995 12.382143 11.535891 12.559315 41 H 11.193959 9.449621 12.122895 10.524915 11.819774 42 H 9.272500 8.450177 10.385341 9.655754 10.560090 43 H 2.929262 4.299320 4.257655 5.299982 5.282684 44 H 9.813505 8.163148 10.525522 8.999596 10.154502 45 H 1.084248 3.402156 2.131712 3.872975 3.385082 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281993 3.310861 0.000000 34 H 9.883782 2.593222 1.778189 0.000000 35 H 8.298862 3.058448 4.284843 4.731612 0.000000 36 H 10.024782 2.492396 4.744206 4.530223 1.775857 37 H 9.105305 2.474203 4.898336 4.856635 1.774408 38 H 8.657884 4.034870 2.573318 3.479222 3.482199 39 H 10.487603 4.308067 4.508501 4.616917 3.521162 40 H 13.918783 4.511524 6.141415 4.677856 6.460477 41 H 12.965132 5.798268 6.571218 6.156889 5.546331 42 H 11.840430 4.756654 3.631756 2.540476 6.742614 43 H 6.622558 5.156265 4.672219 5.294772 5.939016 44 H 11.140109 6.907514 4.774928 5.187968 7.120482 45 H 4.583585 6.827924 6.013211 7.077873 6.644970 46 H 4.597191 5.590512 4.285554 5.829651 3.961851 47 H 2.675919 8.947393 7.748274 9.090541 8.164304 48 H 2.675822 8.060446 6.520008 8.177839 6.189130 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980638 4.816083 0.000000 39 H 3.154541 4.693002 2.392696 0.000000 40 H 4.968657 6.177932 6.022877 4.948371 0.000000 41 H 4.521339 6.287872 4.732914 2.493789 4.298143 42 H 6.245757 7.042998 4.521809 5.253137 4.320210 43 H 6.830250 5.623397 6.644929 8.319751 9.356401 44 H 7.183594 8.308030 3.707794 4.555681 6.826782 45 H 7.949629 6.654774 7.500726 9.294891 11.201951 46 H 5.632639 5.100886 4.220595 5.945021 9.441344 47 H 9.706937 8.492591 8.837147 10.725143 13.291797 48 H 7.933112 7.349416 6.311156 8.010016 11.864737 41 42 43 44 45 41 H 0.000000 42 H 6.040885 0.000000 43 H 10.464143 7.607847 0.000000 44 H 5.538064 4.166698 9.360904 0.000000 45 H 11.637430 9.366127 2.295036 10.335517 0.000000 46 H 8.426571 7.829607 4.766109 7.323992 4.295010 47 H 13.175873 11.238838 4.714307 11.498346 2.454711 48 H 10.460506 10.016724 6.315912 8.905932 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833828 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8563827087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8142682131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000516 -0.000003569 -0.000002303 2 9 0.000000346 -0.000002321 -0.000000490 3 9 -0.000000303 0.000002073 0.000000533 4 8 -0.000000204 0.000001578 0.000000616 5 7 0.000000447 -0.000000885 0.000003474 6 7 0.000000103 -0.000000347 -0.000001645 7 7 0.000000035 0.000000600 0.000004220 8 7 0.000000179 -0.000000766 0.000005767 9 7 -0.000000397 0.000001968 -0.000000574 10 6 -0.000000029 0.000000151 0.000000159 11 6 0.000000065 -0.000000490 -0.000001779 12 6 0.000000223 -0.000001243 0.000001617 13 6 -0.000000135 0.000000642 0.000000084 14 6 -0.000000279 0.000001132 -0.000003193 15 6 0.000000249 -0.000001213 -0.000001872 16 6 -0.000000044 -0.000000663 0.000000086 17 6 -0.000000350 0.000002454 0.000000763 18 6 -0.000000043 -0.000001566 -0.000002116 19 6 0.000000282 -0.000000175 0.000000244 20 6 -0.000000567 0.000002974 0.000000715 21 6 0.000000349 -0.000001640 0.000004128 22 6 0.000000627 -0.000003302 -0.000002105 23 6 -0.000000395 0.000001655 0.000000211 24 6 0.000000150 -0.000000766 -0.000001526 25 6 -0.000000152 0.000000651 0.000005820 26 6 0.000000289 -0.000001757 -0.000002003 27 6 -0.000000206 0.000000827 -0.000000940 28 6 0.000000165 -0.000001129 -0.000001525 29 6 -0.000000464 0.000001589 -0.000000718 30 6 -0.000000289 0.000000607 -0.000001079 31 6 0.000000027 0.000001421 -0.000000955 32 1 0.000000242 -0.000001386 -0.000002263 33 1 0.000000300 -0.000001550 0.000001653 34 1 0.000000521 -0.000002613 0.000001100 35 1 -0.000000445 0.000002218 -0.000002758 36 1 -0.000000364 0.000001793 -0.000003078 37 1 -0.000000248 0.000000724 -0.000004500 38 1 -0.000000349 0.000001842 0.000001949 39 1 -0.000000557 0.000003487 0.000000821 40 1 0.000000161 -0.000001210 -0.000000199 41 1 -0.000000766 0.000004335 0.000000973 42 1 0.000000632 -0.000002881 0.000003808 43 1 0.000000764 -0.000004489 -0.000002354 44 1 -0.000000109 0.000001635 0.000006702 45 1 0.000000479 -0.000003058 -0.000002693 46 1 -0.000000271 0.000001571 -0.000000490 47 1 0.000000306 -0.000001783 -0.000002198 48 1 -0.000000491 0.000002875 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000131 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= 6.09D-11 DEPred=-1.15D-11 R=-5.31D+00 Trust test=-5.31D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42781 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.33840398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21109 0.78891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64440 0.00000 -0.00000 0.00000 -0.00000 2.64440 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71205 0.00000 -0.00000 0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 -0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 -0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 -0.00000 0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A19 1.89790 -0.00000 -0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 -0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A25 1.94871 -0.00000 -0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 -0.00000 1.90700 A27 2.14456 0.00000 -0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 -0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 -0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.807538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700337 2.596318 2 9 0 -3.549648 -1.001966 1.765931 3 9 0 -6.991704 -0.957329 -1.399685 4 8 0 -0.814813 0.237149 -1.265061 5 7 0 -2.120077 2.019276 0.700892 6 7 0 1.556015 -1.052327 0.249756 7 7 0 -1.849502 2.725918 -0.421322 8 7 0 -3.659679 3.572212 0.623158 9 7 0 8.633961 0.988850 -1.670926 10 6 0 -1.514320 -0.222092 -0.134174 11 6 0 -0.878586 -1.580405 0.289265 12 6 0 -1.368036 0.817728 1.004591 13 6 0 -2.998792 -0.433059 -0.467714 14 6 0 -0.819071 -2.561700 -0.885885 15 6 0 0.489746 -1.407766 0.898001 16 6 0 -3.943009 -0.807253 0.486973 17 6 0 -3.470927 -0.246546 -1.766909 18 6 0 2.659366 -0.983879 1.074636 19 6 0 -5.286036 -0.989753 0.207550 20 6 0 -4.810025 -0.418971 -2.100401 21 6 0 -3.204817 2.529837 1.300423 22 6 0 2.418027 -1.299708 2.383128 23 6 0 -5.695243 -0.787677 -1.101113 24 6 0 3.954486 -0.573916 0.498168 25 6 0 -2.799878 3.644685 -0.422093 26 6 0 5.152631 -0.726744 1.207150 27 6 0 3.991131 -0.017055 -0.786125 28 6 0 6.358184 -0.324430 0.655386 29 6 0 5.191260 0.386762 -1.349511 30 6 0 6.380396 0.235411 -0.627532 31 6 0 7.626681 0.651801 -1.204651 32 1 0 -1.529853 -1.997159 1.062298 33 1 0 -0.314008 1.082024 1.108753 34 1 0 -1.736504 0.429526 1.952973 35 1 0 -0.160772 -2.178962 -1.666561 36 1 0 -1.815348 -2.714755 -1.307427 37 1 0 -0.436324 -3.526776 -0.545849 38 1 0 -1.013347 1.183815 -1.365623 39 1 0 -2.758279 0.035175 -2.532153 40 1 0 -5.982866 -1.277126 0.984419 41 1 0 -5.163873 -0.271745 -3.113445 42 1 0 -3.614333 2.120788 2.212604 43 1 0 3.102981 -1.306492 3.217966 44 1 0 -2.867306 4.390587 -1.200801 45 1 0 5.153027 -1.174201 2.194761 46 1 0 3.064947 0.097398 -1.336538 47 1 0 7.281091 -0.447566 1.210407 48 1 0 5.211002 0.819567 -2.343235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599524 4.266338 6.292765 0.000000 5 N 5.073855 3.507974 6.083202 2.957138 0.000000 6 N 2.560102 5.326267 8.705929 3.094874 4.811645 7 N 5.960404 4.644533 6.400448 2.824261 1.353484 8 N 7.159533 4.716052 5.975871 4.772974 2.188156 9 N 9.347888 12.814666 15.748733 9.487313 11.060589 10 C 3.850962 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106398 6.372676 2.392383 3.829940 12 C 3.663100 2.941149 6.368440 2.407167 1.449661 13 C 5.014998 2.369867 4.133616 2.419650 2.855122 14 C 3.920799 4.113508 6.398390 2.824420 5.019544 15 C 1.744963 4.151466 7.839283 3.014375 4.312151 16 C 5.234454 1.352176 3.588390 3.734436 3.370179 17 C 6.251627 3.613560 3.610532 2.746043 3.612310 18 C 2.534283 6.247405 9.963239 4.362913 5.657005 19 C 6.542917 2.333184 2.343834 4.864741 4.395559 20 C 7.400463 4.108158 2.353839 4.134006 4.585641 21 C 5.943264 3.579000 5.813039 4.189302 1.340436 22 C 1.715500 6.006890 10.147411 5.111014 5.868558 23 C 7.498076 3.587400 1.341171 4.989563 4.889582 24 C 3.981524 7.622498 11.116112 5.149079 6.608030 25 C 7.097799 5.190469 6.301239 4.032664 2.089301 26 C 4.705410 8.724542 12.423109 6.530796 7.790328 27 C 4.969008 8.021620 11.040075 4.836435 6.610956 28 C 6.079410 9.992873 13.521960 7.446837 8.796360 29 C 6.287236 9.382858 12.256987 6.008530 7.766911 30 C 6.759308 10.289098 13.447376 7.223398 8.786634 31 C 8.190311 11.682021 14.707975 8.451887 10.024987 32 H 2.775147 2.359042 6.080660 3.304544 4.075626 33 H 3.334024 3.904390 7.419087 2.568972 2.075254 34 H 3.346781 2.317681 6.385986 3.352949 2.059646 35 H 4.388138 4.965058 6.944440 2.535067 5.202779 36 H 4.787427 3.922623 5.467333 3.117146 5.151432 37 H 3.827402 4.627286 7.092539 3.850669 5.928582 38 H 5.212773 4.584440 6.350308 0.972474 2.488640 39 H 6.458881 4.491709 4.493266 2.328814 3.846626 40 H 6.949296 2.570414 2.608444 5.836263 5.086039 41 H 8.353305 5.191075 2.597685 4.752875 5.390977 42 H 5.823651 3.155202 5.824953 4.845572 2.127998 43 H 2.452358 6.816055 11.106182 6.150566 6.684065 44 H 8.043710 6.192473 6.756509 4.633348 3.130160 45 H 4.439004 8.714936 12.667343 7.041121 8.082573 46 H 4.898491 7.388287 10.112007 3.882934 5.893150 47 H 6.779919 10.859137 14.518441 8.493552 9.732773 48 H 7.108312 9.846432 12.367445 6.149156 8.028122 6 7 8 9 10 6 N 0.000000 7 N 5.130597 0.000000 8 N 6.980634 2.254749 0.000000 9 N 7.612669 10.699622 12.769892 0.000000 10 C 3.203693 2.980867 4.424123 10.335163 0.000000 11 C 2.491527 4.471244 5.864761 10.046490 1.558355 12 C 3.552035 2.430273 3.603374 10.355076 1.549004 13 C 4.652368 3.361867 4.203447 11.780937 1.536038 14 C 3.034621 5.407079 6.926120 10.128303 2.553860 15 C 1.297494 4.929507 6.487946 8.869690 2.547054 16 C 5.509592 4.206074 4.390733 12.886531 2.574251 17 C 5.475981 3.643510 4.508987 12.168144 2.548477 18 C 1.379310 6.027469 7.803341 6.864806 4.411484 19 C 6.842468 5.100142 4.860997 14.184846 3.864185 20 C 6.815486 4.634040 4.966952 13.524318 3.842719 21 C 6.049903 2.199939 1.323682 12.302854 3.533973 22 C 2.314203 6.502493 7.985713 7.765995 4.791807 23 C 7.380761 5.253302 5.111288 14.450149 4.328392 24 C 2.458302 6.739484 8.670727 5.389313 5.516473 25 C 6.441049 1.321873 1.355381 11.804479 4.085037 26 C 3.736074 7.975128 9.822365 4.831795 6.819241 27 C 2.841589 6.462970 8.567602 4.832244 5.547709 28 C 4.873930 8.822134 10.749067 3.509357 7.912661 29 C 4.224173 7.476999 9.611328 3.509702 6.841970 30 C 5.069768 8.600952 10.653711 2.595168 7.923335 31 C 6.470883 9.732091 11.800491 1.160012 9.244863 32 H 3.327989 4.960923 5.978871 10.940286 2.140712 33 H 2.964847 2.720526 4.198851 9.370243 2.164794 34 H 3.992183 3.305066 3.917076 10.999638 2.197761 35 H 2.808725 5.334817 7.110637 9.347855 2.830131 36 H 4.068731 5.512465 6.830422 11.092199 2.771373 37 H 3.274951 6.411611 7.883668 10.194447 3.500355 38 H 3.769801 1.992220 4.082005 9.654106 1.934946 39 H 5.247362 3.538584 4.824846 11.464481 2.713655 40 H 7.577928 5.923273 5.389229 15.027879 4.725701 41 H 7.554954 5.217141 5.567837 13.930190 4.711450 42 H 6.376043 3.227751 2.152911 12.898984 3.925113 43 H 3.356780 7.350635 8.733175 7.730563 5.807945 44 H 7.162067 2.101104 2.150446 12.002999 4.923929 45 H 4.091013 8.431502 10.132233 5.633758 7.126286 46 H 2.472867 5.647880 7.818909 5.649815 4.745255 47 H 5.836529 9.803125 11.670643 3.492224 8.900448 48 H 4.856595 7.561656 9.750155 3.492464 7.155065 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836902 4.492090 17 C 3.567529 3.638138 1.394850 3.628840 4.912953 18 C 3.672840 4.412557 5.890416 4.293331 2.217687 19 C 4.447602 4.387823 2.448954 4.860082 5.831905 20 C 4.745066 4.797676 2.438531 4.689782 6.168931 21 C 4.829894 2.528359 3.456516 6.032866 5.414467 22 C 3.915445 4.551722 6.182258 4.770521 2.436298 23 C 5.075604 5.073070 2.792453 5.193316 6.529552 24 C 4.941178 5.524706 7.021456 5.352919 3.586028 25 C 5.612393 3.475239 4.082847 6.531302 6.171834 26 C 6.160099 6.704141 8.326891 6.588557 4.722485 27 C 5.226344 5.711760 7.009527 5.442721 4.126749 28 C 7.354071 7.817989 9.424763 7.674236 5.972525 29 C 6.587743 6.982255 8.278081 6.710623 5.511432 30 C 7.538602 7.939843 9.404337 7.728059 6.302940 31 C 8.919309 9.263541 10.706104 9.042064 7.720026 32 H 1.093349 2.820125 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184542 2.624784 34 H 2.746592 1.088989 2.863066 4.224717 3.073239 35 H 2.167667 4.191980 3.541154 1.090550 2.755884 36 H 2.171105 4.245462 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726263 38 H 3.224550 2.424405 2.713395 3.781108 3.754940 39 H 3.755495 3.879913 2.130492 3.635173 4.939403 40 H 5.160319 5.068085 3.424301 5.640297 6.474507 41 H 5.626252 5.705572 3.422498 5.392886 7.024646 42 H 4.988223 2.864107 3.753016 6.272146 5.569770 43 H 4.950271 5.422299 7.181835 5.813745 3.495924 44 H 6.467461 4.458350 4.880806 7.254567 7.021088 45 H 6.338475 6.921600 8.607567 6.861595 4.845857 46 H 4.583635 5.064691 6.148591 4.728582 3.726976 47 H 8.289279 8.743610 10.415963 8.629984 6.866000 48 H 7.054998 7.381848 8.513952 7.065311 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630830 6.796950 0.000000 19 C 1.383873 2.783068 7.992577 0.000000 20 C 2.756263 1.390731 8.135834 2.424668 0.000000 21 C 3.513231 4.145798 6.840016 4.232418 4.778887 22 C 6.655877 7.280916 1.367531 8.011355 8.551168 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900949 7.770103 1.475710 9.254438 9.142933 25 C 4.685392 4.171392 7.312124 5.296739 4.834325 26 C 9.124462 9.134624 2.509989 10.489716 10.501863 27 C 8.074390 7.529735 2.484105 9.380798 8.907818 28 C 10.313877 10.123488 3.780463 11.671807 11.503574 29 C 9.393254 8.695331 3.763726 10.681431 10.061747 30 C 10.435610 9.928697 4.269673 11.760273 11.305887 31 C 11.783384 11.148096 5.704806 13.093023 12.514814 32 H 2.751399 3.851860 4.310040 3.981755 4.822123 33 H 4.138312 4.472211 3.620784 5.461272 5.724144 34 H 2.923601 4.159666 4.700305 4.202384 5.157162 35 H 4.563399 3.834244 4.110422 5.585234 4.990124 36 H 3.374223 3.007345 5.356605 4.161306 3.855844 37 H 4.556245 4.632463 4.321527 5.524835 5.586086 38 H 3.997422 2.871700 4.913510 5.045309 4.186119 39 H 3.350879 1.082974 6.587737 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410000 41 H 3.839308 2.163299 8.902260 3.399921 1.083116 42 H 3.414565 4.632641 7.091772 4.060825 5.146073 43 H 7.573211 8.317976 2.212404 8.918438 9.575405 44 H 5.569852 4.710397 8.037824 6.064797 5.264531 45 H 9.262238 9.535615 2.740300 10.628126 10.875716 46 H 7.297605 6.559052 2.673466 8.561836 7.928765 47 H 11.253139 11.158436 4.654718 12.618731 12.536241 48 H 9.718670 8.766108 4.630886 10.952988 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793276 8.844618 0.000000 24 C 7.844266 2.537824 9.783693 0.000000 25 C 2.091393 7.716400 5.337606 8.016540 0.000000 26 C 8.970003 3.031380 11.090904 1.400558 9.219882 27 C 7.913407 3.763511 9.722084 1.400302 7.723903 28 C 10.000695 4.411473 12.189544 2.421720 10.039171 29 C 9.061403 4.946473 10.952486 2.422072 8.679427 30 C 10.042794 5.207785 12.128151 2.794146 9.795039 31 C 11.274917 6.618958 13.399868 4.229301 10.875793 32 H 4.832794 4.220994 4.847026 5.694017 5.970492 33 H 3.238776 3.841965 6.110399 4.618982 3.884620 34 H 2.644441 4.520555 5.145934 5.959087 4.136297 35 H 6.343658 4.880909 5.734611 4.919103 6.513712 36 H 6.019738 5.791719 4.337025 6.413606 6.495813 37 H 6.910560 4.656829 5.955435 5.393382 7.551924 38 H 3.704338 5.656443 5.086934 5.589517 3.183995 39 H 4.594711 7.261958 3.369083 7.390199 4.181225 40 H 4.723387 8.516567 2.161418 9.974062 6.027761 41 H 5.582920 9.420946 2.144300 9.812213 5.307567 42 H 1.080323 6.936731 4.875456 8.215092 3.150750 43 H 7.627759 1.079889 9.814904 2.942622 8.521029 44 H 3.135670 8.553289 5.900982 8.606372 1.080418 45 H 9.185494 2.744350 11.344476 2.162237 9.660139 46 H 7.223591 4.025708 8.807935 2.146646 6.914885 47 H 10.900793 5.074525 13.184992 3.404342 11.001705 48 H 9.328841 5.884772 11.093795 3.405026 8.708977 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149694 8.073706 7.528164 8.391181 33 H 5.758947 4.830400 6.833872 6.069138 6.967531 34 H 7.025197 6.364582 8.232628 7.674773 8.519434 35 H 6.212842 4.763120 7.164323 5.943712 7.049515 36 H 7.669942 6.423748 8.739160 7.662488 8.737044 37 H 6.492272 5.654930 7.606795 6.901547 7.786423 38 H 6.949005 5.179064 7.790940 6.255613 7.490773 39 H 8.783245 6.971792 9.664348 8.044714 9.337186 40 H 11.151315 10.207998 12.382141 11.535894 12.559315 41 H 11.193963 9.449624 12.122898 10.524917 11.819776 42 H 9.272487 8.450197 10.385332 9.655774 10.560095 43 H 2.929258 4.299325 4.257654 5.299987 5.282686 44 H 9.813495 8.163175 10.525516 8.999623 10.154512 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.281997 3.310861 0.000000 34 H 9.883786 2.593223 1.778188 0.000000 35 H 8.298856 3.058448 4.284843 4.731614 0.000000 36 H 10.024777 2.492397 4.744204 4.530224 1.775857 37 H 9.105304 2.474201 4.898337 4.856635 1.774408 38 H 8.657888 4.034869 2.573320 3.479222 3.482200 39 H 10.487606 4.308072 4.508497 4.616914 3.521178 40 H 13.918784 4.511523 6.141416 4.677857 6.460478 41 H 12.965134 5.798274 6.571213 6.156885 5.546347 42 H 11.840436 4.756653 3.631757 2.540475 6.742615 43 H 6.622561 5.156265 4.672216 5.294769 5.939014 44 H 11.140121 6.907510 4.774931 5.187968 7.120480 45 H 4.583584 6.827929 6.013189 7.077856 6.644984 46 H 4.597191 5.590507 4.285590 5.829677 3.961818 47 H 2.675919 8.947396 7.748258 9.090529 8.164313 48 H 2.675821 8.060442 6.520034 8.177859 6.189106 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980633 4.816083 0.000000 39 H 3.154550 4.693013 2.392688 0.000000 40 H 4.968656 6.177927 6.022877 4.948371 0.000000 41 H 4.521352 6.287885 4.732907 2.493789 4.298143 42 H 6.245754 7.042995 4.521809 5.253125 4.320209 43 H 6.830251 5.623401 6.644928 8.319753 9.356399 44 H 7.183584 8.308025 3.707792 4.555656 6.826776 45 H 7.949646 6.654802 7.500716 9.294894 11.201948 46 H 5.632613 5.100856 4.220620 5.945025 9.441350 47 H 9.706947 8.492612 8.837139 10.725145 13.291794 48 H 7.933090 7.349394 6.311174 8.010019 11.864742 41 42 43 44 45 41 H 0.000000 42 H 6.040868 0.000000 43 H 10.464145 7.607845 0.000000 44 H 5.538029 4.166698 9.360905 0.000000 45 H 11.637435 9.366102 2.295025 10.335495 0.000000 46 H 8.426574 7.829642 4.766116 7.324038 4.295010 47 H 13.175877 11.238821 4.714303 11.498331 2.454711 48 H 10.460508 10.016755 6.315919 8.905976 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8566417721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8145272586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3363 454. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000548 -0.000003506 -0.000002338 2 9 0.000000387 -0.000002311 -0.000000353 3 9 -0.000000356 0.000002048 0.000000482 4 8 -0.000000343 0.000001686 0.000000627 5 7 0.000000181 -0.000000884 0.000003344 6 7 0.000000018 -0.000000471 -0.000001661 7 7 -0.000000036 0.000000584 0.000004213 8 7 0.000000278 -0.000000797 0.000005775 9 7 -0.000000406 0.000001934 -0.000000594 10 6 0.000000033 0.000000156 0.000000165 11 6 0.000000062 -0.000000424 -0.000001790 12 6 0.000000295 -0.000001324 0.000001521 13 6 -0.000000133 0.000000677 0.000000287 14 6 -0.000000288 0.000001162 -0.000003150 15 6 0.000000159 -0.000001230 -0.000001916 16 6 0.000000161 -0.000000540 -0.000000069 17 6 -0.000000457 0.000002473 0.000000600 18 6 0.000000276 -0.000001519 -0.000001780 19 6 -0.000000029 -0.000000150 0.000000004 20 6 -0.000000464 0.000002922 0.000000694 21 6 0.000000410 -0.000001687 0.000004291 22 6 0.000000563 -0.000003319 -0.000002225 23 6 -0.000000266 0.000001608 0.000000483 24 6 0.000000116 -0.000000821 -0.000001583 25 6 0.000000041 0.000000651 0.000005720 26 6 0.000000244 -0.000001804 -0.000002113 27 6 -0.000000183 0.000000915 -0.000000832 28 6 0.000000140 -0.000001117 -0.000001821 29 6 -0.000000327 0.000001627 -0.000000589 30 6 -0.000000170 0.000000604 -0.000001065 31 6 -0.000000142 0.000001410 -0.000000860 32 1 0.000000204 -0.000001428 -0.000002203 33 1 0.000000304 -0.000001506 0.000001669 34 1 0.000000473 -0.000002625 0.000001104 35 1 -0.000000462 0.000002217 -0.000002762 36 1 -0.000000390 0.000001768 -0.000003097 37 1 -0.000000217 0.000000709 -0.000004529 38 1 -0.000000271 0.000001841 0.000001958 39 1 -0.000000569 0.000003445 0.000000822 40 1 0.000000216 -0.000001182 -0.000000168 41 1 -0.000000745 0.000004294 0.000000984 42 1 0.000000580 -0.000002908 0.000003828 43 1 0.000000753 -0.000004455 -0.000002389 44 1 -0.000000142 0.000001671 0.000006718 45 1 0.000000489 -0.000003161 -0.000002675 46 1 -0.000000313 0.000001677 -0.000000480 47 1 0.000000294 -0.000001878 -0.000002220 48 1 -0.000000517 0.000002969 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000020 Search for a local minimum. Step number 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= -7.59D-11 DEPred=-6.81D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42781 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.81498313D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90401 0.09599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.523482D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700331 2.596319 2 9 0 -3.549649 -1.001968 1.765930 3 9 0 -6.991703 -0.957333 -1.399689 4 8 0 -0.814814 0.237151 -1.265060 5 7 0 -2.120080 2.019277 0.700893 6 7 0 1.556016 -1.052325 0.249756 7 7 0 -1.849505 2.725919 -0.421320 8 7 0 -3.659681 3.572213 0.623160 9 7 0 8.633963 0.988843 -1.670929 10 6 0 -1.514320 -0.222091 -0.134173 11 6 0 -0.878585 -1.580403 0.289266 12 6 0 -1.368038 0.817729 1.004593 13 6 0 -2.998792 -0.433059 -0.467714 14 6 0 -0.819070 -2.561699 -0.885884 15 6 0 0.489746 -1.407764 0.898002 16 6 0 -3.943010 -0.807254 0.486972 17 6 0 -3.470926 -0.246546 -1.766910 18 6 0 2.659367 -0.983876 1.074637 19 6 0 -5.286036 -0.989756 0.207547 20 6 0 -4.810024 -0.418972 -2.100403 21 6 0 -3.204820 2.529837 1.300424 22 6 0 2.418028 -1.299703 2.383128 23 6 0 -5.695242 -0.787680 -1.101115 24 6 0 3.954487 -0.573915 0.498168 25 6 0 -2.799880 3.644687 -0.422091 26 6 0 5.152632 -0.726746 1.207148 27 6 0 3.991132 -0.017054 -0.786125 28 6 0 6.358186 -0.324434 0.655384 29 6 0 5.191261 0.386761 -1.349512 30 6 0 6.380397 0.235408 -0.627534 31 6 0 7.626683 0.651796 -1.204653 32 1 0 -1.529852 -1.997158 1.062299 33 1 0 -0.314011 1.082026 1.108756 34 1 0 -1.736507 0.429526 1.952974 35 1 0 -0.160773 -2.178960 -1.666560 36 1 0 -1.815347 -2.714755 -1.307425 37 1 0 -0.436321 -3.526774 -0.545848 38 1 0 -1.013348 1.183817 -1.365621 39 1 0 -2.758278 0.035176 -2.532153 40 1 0 -5.982867 -1.277129 0.984416 41 1 0 -5.163871 -0.271747 -3.113447 42 1 0 -3.614336 2.120787 2.212604 43 1 0 3.102981 -1.306486 3.217966 44 1 0 -2.867308 4.390590 -1.200797 45 1 0 5.153028 -1.174204 2.194759 46 1 0 3.064948 0.097401 -1.336538 47 1 0 7.281092 -0.447572 1.210404 48 1 0 5.211004 0.819567 -2.343235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599523 4.266338 6.292764 0.000000 5 N 5.073853 3.507975 6.083203 2.957138 0.000000 6 N 2.560102 5.326269 8.705929 3.094875 4.811647 7 N 5.960401 4.644534 6.400450 2.824261 1.353484 8 N 7.159531 4.716053 5.975874 4.772975 2.188156 9 N 9.347888 12.814669 15.748734 9.487315 11.060596 10 C 3.850961 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106398 6.372676 2.392383 3.829940 12 C 3.663098 2.941149 6.368440 2.407167 1.449661 13 C 5.014997 2.369867 4.133616 2.419650 2.855123 14 C 3.920800 4.113507 6.398389 2.824420 5.019544 15 C 1.744963 4.151468 7.839283 3.014375 4.312151 16 C 5.234454 1.352176 3.588390 3.734435 3.370179 17 C 6.251626 3.613560 3.610532 2.746043 3.612311 18 C 2.534283 6.247407 9.963239 4.362914 5.657007 19 C 6.542918 2.333184 2.343834 4.864741 4.395559 20 C 7.400462 4.108158 2.353839 4.134006 4.585642 21 C 5.943262 3.579001 5.813041 4.189302 1.340436 22 C 1.715500 6.006892 10.147412 5.111014 5.868557 23 C 7.498076 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622500 11.116112 5.149080 6.608033 25 C 7.097796 5.190471 6.301243 4.032665 2.089301 26 C 4.705410 8.724545 12.423109 6.530797 7.790332 27 C 4.969007 8.021622 11.040075 4.836436 6.610959 28 C 6.079410 9.992875 13.521961 7.446838 8.796365 29 C 6.287236 9.382860 12.256987 6.008531 7.766916 30 C 6.759308 10.289101 13.447376 7.223400 8.786639 31 C 8.190311 11.682024 14.707975 8.451889 10.024994 32 H 2.775147 2.359043 6.080661 3.304544 4.075626 33 H 3.334021 3.904390 7.419087 2.568972 2.075254 34 H 3.346780 2.317681 6.385986 3.352949 2.059646 35 H 4.388140 4.965057 6.944437 2.535067 5.202780 36 H 4.787427 3.922621 5.467332 3.117148 5.151433 37 H 3.827404 4.627286 7.092539 3.850669 5.928582 38 H 5.212771 4.584441 6.350308 0.972474 2.488640 39 H 6.458880 4.491709 4.493266 2.328813 3.846627 40 H 6.949297 2.570413 2.608444 5.836263 5.086039 41 H 8.353305 5.191075 2.597685 4.752874 5.390978 42 H 5.823649 3.155202 5.824954 4.845572 2.127998 43 H 2.452358 6.816057 11.106183 6.150565 6.684065 44 H 8.043707 6.192475 6.756513 4.633349 3.130160 45 H 4.439004 8.714938 12.667343 7.041122 8.082577 46 H 4.898490 7.388289 10.112007 3.882936 5.893153 47 H 6.779919 10.859140 14.518441 8.493554 9.732779 48 H 7.108312 9.846434 12.367446 6.149158 8.028126 6 7 8 9 10 6 N 0.000000 7 N 5.130599 0.000000 8 N 6.980636 2.254749 0.000000 9 N 7.612670 10.699629 12.769900 0.000000 10 C 3.203694 2.980867 4.424124 10.335165 0.000000 11 C 2.491527 4.471245 5.864762 10.046490 1.558355 12 C 3.552038 2.430273 3.603374 10.355082 1.549004 13 C 4.652368 3.361868 4.203449 11.780939 1.536038 14 C 3.034620 5.407081 6.926121 10.128301 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509593 4.206076 4.390735 12.886534 2.574251 17 C 5.475981 3.643511 4.508989 12.168145 2.548477 18 C 1.379310 6.027470 7.803342 6.864806 4.411485 19 C 6.842469 5.100144 4.861000 14.184848 3.864185 20 C 6.815486 4.634041 4.966955 13.524318 3.842718 21 C 6.049905 2.199939 1.323682 12.302861 3.533974 22 C 2.314203 6.502492 7.985712 7.765995 4.791807 23 C 7.380761 5.253304 5.111291 14.450150 4.328392 24 C 2.458302 6.739487 8.670730 5.389313 5.516474 25 C 6.441051 1.321873 1.355381 11.804486 4.085038 26 C 3.736074 7.975131 9.822370 4.831795 6.819242 27 C 2.841589 6.462973 8.567606 4.832245 5.547710 28 C 4.873930 8.822138 10.749072 3.509357 7.912662 29 C 4.224173 7.477004 9.611333 3.509702 6.841972 30 C 5.069768 8.600957 10.653717 2.595168 7.923337 31 C 6.470883 9.732097 11.800498 1.160012 9.244865 32 H 3.327989 4.960923 5.978872 10.940286 2.140712 33 H 2.964850 2.720525 4.198851 9.370249 2.164795 34 H 3.992185 3.305066 3.917076 10.999643 2.197761 35 H 2.808725 5.334818 7.110638 9.347854 2.830130 36 H 4.068731 5.512467 6.830424 11.092198 2.771373 37 H 3.274948 6.411612 7.883670 10.194442 3.500355 38 H 3.769802 1.992220 4.082005 9.654110 1.934946 39 H 5.247361 3.538585 4.824848 11.464482 2.713655 40 H 7.577929 5.923274 5.389231 15.027881 4.725701 41 H 7.554953 5.217143 5.567841 13.930189 4.711450 42 H 6.376046 3.227751 2.152911 12.898991 3.925113 43 H 3.356780 7.350634 8.733174 7.730562 5.807945 44 H 7.162069 2.101104 2.150446 12.003005 4.923931 45 H 4.091013 8.431506 10.132237 5.633758 7.126287 46 H 2.472868 5.647882 7.818911 5.649816 4.745256 47 H 5.836529 9.803131 11.670649 3.492224 8.900450 48 H 4.856596 7.561661 9.750160 3.492464 7.155067 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836901 4.492091 17 C 3.567529 3.638138 1.394850 3.628840 4.912953 18 C 3.672840 4.412559 5.890416 4.293330 2.217687 19 C 4.447603 4.387823 2.448954 4.860081 5.831905 20 C 4.745066 4.797676 2.438531 4.689781 6.168930 21 C 4.829895 2.528359 3.456517 6.032867 5.414468 22 C 3.915445 4.551722 6.182258 4.770522 2.436298 23 C 5.075604 5.073070 2.792453 5.193315 6.529552 24 C 4.941178 5.524709 7.021457 5.352918 3.586028 25 C 5.612394 3.475239 4.082849 6.531304 6.171834 26 C 6.160099 6.704145 8.326892 6.588555 4.722485 27 C 5.226344 5.711763 7.009528 5.442721 4.126750 28 C 7.354070 7.817993 9.424764 7.674234 5.972525 29 C 6.587743 6.982259 8.278082 6.710622 5.511432 30 C 7.538602 7.939848 9.404339 7.728058 6.302940 31 C 8.919310 9.263547 10.706106 9.042063 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863066 4.224717 3.073240 35 H 2.167667 4.191980 3.541152 1.090550 2.755885 36 H 2.171105 4.245463 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726263 38 H 3.224550 2.424405 2.713396 3.781108 3.754940 39 H 3.755495 3.879913 2.130492 3.635173 4.939402 40 H 5.160320 5.068085 3.424301 5.640296 6.474507 41 H 5.626252 5.705573 3.422498 5.392885 7.024645 42 H 4.988224 2.864107 3.753017 6.272146 5.569770 43 H 4.950271 5.422299 7.181835 5.813745 3.495925 44 H 6.467462 4.458351 4.880808 7.254569 7.021088 45 H 6.338474 6.921603 8.607568 6.861593 4.845856 46 H 4.583636 5.064694 6.148592 4.728583 3.726977 47 H 8.289278 8.743615 10.415964 8.629982 6.865999 48 H 7.054999 7.381852 8.513953 7.065311 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796950 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135834 2.424668 0.000000 21 C 3.513233 4.145800 6.840018 4.232419 4.778889 22 C 6.655878 7.280916 1.367531 8.011356 8.551168 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900951 7.770103 1.475710 9.254439 9.142933 25 C 4.685394 4.171395 7.312125 5.296741 4.834329 26 C 9.124463 9.134624 2.509989 10.489717 10.501863 27 C 8.074391 7.529736 2.484105 9.380799 8.907818 28 C 10.313879 10.123488 3.780463 11.671809 11.503574 29 C 9.393256 8.695331 3.763726 10.681432 10.061747 30 C 10.435612 9.928697 4.269673 11.760275 11.305887 31 C 11.783387 11.148097 5.704806 13.093025 12.514814 32 H 2.751400 3.851861 4.310040 3.981756 4.822124 33 H 4.138312 4.472211 3.620786 5.461272 5.724144 34 H 2.923601 4.159666 4.700307 4.202384 5.157162 35 H 4.563397 3.834241 4.110422 5.585232 4.990121 36 H 3.374221 3.007345 5.356605 4.161304 3.855843 37 H 4.556245 4.632463 4.321525 5.524836 5.586086 38 H 3.997422 2.871700 4.913510 5.045309 4.186119 39 H 3.350879 1.082974 6.587736 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163299 8.902259 3.399921 1.083116 42 H 3.414566 4.632642 7.091774 4.060826 5.146074 43 H 7.573212 8.317975 2.212404 8.918439 9.575405 44 H 5.569855 4.710400 8.037824 6.064800 5.264535 45 H 9.262240 9.535615 2.740300 10.628127 10.875716 46 H 7.297606 6.559052 2.673466 8.561837 7.928765 47 H 11.253141 11.158436 4.654718 12.618732 12.536241 48 H 9.718672 8.766108 4.630886 10.952990 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793278 8.844618 0.000000 24 C 7.844270 2.537824 9.783694 0.000000 25 C 2.091393 7.716399 5.337609 8.016542 0.000000 26 C 8.970007 3.031380 11.090904 1.400558 9.219885 27 C 7.913411 3.763511 9.722085 1.400302 7.723906 28 C 10.000701 4.411473 12.189545 2.421720 10.039175 29 C 9.061408 4.946473 10.952487 2.422072 8.679432 30 C 10.042799 5.207785 12.128151 2.794146 9.795044 31 C 11.274923 6.618958 13.399869 4.229301 10.875799 32 H 4.832795 4.220994 4.847027 5.694017 5.970493 33 H 3.238776 3.841965 6.110399 4.618986 3.884620 34 H 2.644441 4.520556 5.145934 5.959091 4.136297 35 H 6.343658 4.880910 5.734609 4.919104 6.513713 36 H 6.019739 5.791719 4.337023 6.413606 6.495816 37 H 6.910560 4.656829 5.955435 5.393379 7.551925 38 H 3.704338 5.656442 5.086934 5.589518 3.183995 39 H 4.594712 7.261957 3.369083 7.390199 4.181227 40 H 4.723388 8.516568 2.161418 9.974063 6.027764 41 H 5.582922 9.420946 2.144300 9.812213 5.307571 42 H 1.080323 6.936732 4.875458 8.215096 3.150750 43 H 7.627758 1.079889 9.814905 2.942622 8.521027 44 H 3.135670 8.553288 5.900985 8.606374 1.080418 45 H 9.185498 2.744350 11.344476 2.162237 9.660143 46 H 7.223594 4.025708 8.807935 2.146646 6.914887 47 H 10.900799 5.074525 13.184993 3.404342 11.001710 48 H 9.328846 5.884771 11.093796 3.405026 8.708982 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073705 7.528164 8.391181 33 H 5.758951 4.830404 6.833878 6.069143 6.967537 34 H 7.025201 6.364585 8.232633 7.674778 8.519439 35 H 6.212841 4.763121 7.164322 5.943712 7.049515 36 H 7.669940 6.423748 8.739158 7.662489 8.737044 37 H 6.492268 5.654928 7.606790 6.901544 7.786420 38 H 6.949007 5.179066 7.790943 6.255616 7.490776 39 H 8.783244 6.971791 9.664347 8.044714 9.337186 40 H 11.151316 10.208000 12.382143 11.535896 12.559317 41 H 11.193962 9.449623 12.122898 10.524916 11.819776 42 H 9.272492 8.450201 10.385338 9.655779 10.560102 43 H 2.929258 4.299325 4.257654 5.299987 5.282686 44 H 9.813498 8.163178 10.525521 8.999627 10.154517 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282003 3.310860 0.000000 34 H 9.883791 2.593223 1.778188 0.000000 35 H 8.298855 3.058447 4.284844 4.731614 0.000000 36 H 10.024777 2.492397 4.744205 4.530223 1.775857 37 H 9.105300 2.474201 4.898337 4.856635 1.774408 38 H 8.657891 4.034870 2.573320 3.479222 3.482200 39 H 10.487606 4.308072 4.508497 4.616913 3.521176 40 H 13.918786 4.511524 6.141416 4.677857 6.460476 41 H 12.965133 5.798275 6.571213 6.156885 5.546344 42 H 11.840443 4.756653 3.631757 2.540476 6.742615 43 H 6.622560 5.156265 4.672215 5.294770 5.939015 44 H 11.140127 6.907511 4.774930 5.187968 7.120481 45 H 4.583585 6.827928 6.013193 7.077860 6.644983 46 H 4.597191 5.590508 4.285593 5.829679 3.961819 47 H 2.675919 8.947395 7.748264 9.090534 8.164312 48 H 2.675822 8.060442 6.520039 8.177863 6.189106 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980635 4.816083 0.000000 39 H 3.154552 4.693013 2.392687 0.000000 40 H 4.968654 6.177927 6.022877 4.948371 0.000000 41 H 4.521352 6.287885 4.732907 2.493789 4.298143 42 H 6.245754 7.042996 4.521809 5.253126 4.320211 43 H 6.830251 5.623400 6.644927 8.319752 9.356401 44 H 7.183587 8.308027 3.707793 4.555659 6.826779 45 H 7.949643 6.654797 7.500717 9.294893 11.201949 46 H 5.632615 5.100855 4.220621 5.945025 9.441351 47 H 9.706945 8.492607 8.837142 10.725144 13.291796 48 H 7.933091 7.349391 6.311177 8.010019 11.864743 41 42 43 44 45 41 H 0.000000 42 H 6.040869 0.000000 43 H 10.464145 7.607845 0.000000 44 H 5.538034 4.166697 9.360903 0.000000 45 H 11.637434 9.366107 2.295026 10.335498 0.000000 46 H 8.426573 7.829645 4.766115 7.324039 4.295010 47 H 13.175876 11.238827 4.714303 11.498336 2.454711 48 H 10.460508 10.016760 6.315918 8.905980 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627088 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564284624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8143139558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2717 1977. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2287 1770. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000567 -0.000003701 -0.000002351 2 9 0.000000435 -0.000002288 -0.000000392 3 9 -0.000000391 0.000002125 0.000000545 4 8 -0.000000307 0.000001620 0.000000637 5 7 0.000000177 -0.000000917 0.000003429 6 7 -0.000000111 -0.000000278 -0.000001554 7 7 -0.000000002 0.000000503 0.000004147 8 7 0.000000351 -0.000000821 0.000005785 9 7 -0.000000419 0.000002158 -0.000000553 10 6 -0.000000042 0.000000174 0.000000182 11 6 0.000000028 -0.000000376 -0.000001759 12 6 0.000000318 -0.000001340 0.000001528 13 6 -0.000000148 0.000000653 0.000000252 14 6 -0.000000283 0.000001194 -0.000003128 15 6 0.000000356 -0.000001243 -0.000002020 16 6 0.000000150 -0.000000534 -0.000000042 17 6 -0.000000410 0.000002376 0.000000594 18 6 0.000000121 -0.000001564 -0.000001944 19 6 0.000000009 -0.000000099 0.000000073 20 6 -0.000000476 0.000002940 0.000000683 21 6 0.000000468 -0.000001554 0.000004377 22 6 0.000000560 -0.000003397 -0.000002123 23 6 -0.000000286 0.000001604 0.000000423 24 6 0.000000155 -0.000000847 -0.000001595 25 6 -0.000000117 0.000000589 0.000005603 26 6 0.000000353 -0.000001795 -0.000002050 27 6 -0.000000164 0.000000850 -0.000000958 28 6 0.000000129 -0.000000961 -0.000001854 29 6 -0.000000228 0.000001569 -0.000000577 30 6 -0.000000140 0.000000640 -0.000001088 31 6 -0.000000276 0.000001223 -0.000000809 32 1 0.000000185 -0.000001412 -0.000002199 33 1 0.000000318 -0.000001516 0.000001642 34 1 0.000000479 -0.000002598 0.000001117 35 1 -0.000000434 0.000002190 -0.000002761 36 1 -0.000000380 0.000001800 -0.000003112 37 1 -0.000000252 0.000000709 -0.000004519 38 1 -0.000000268 0.000001863 0.000001939 39 1 -0.000000607 0.000003411 0.000000814 40 1 0.000000206 -0.000001153 -0.000000156 41 1 -0.000000753 0.000004302 0.000000986 42 1 0.000000617 -0.000002876 0.000003833 43 1 0.000000762 -0.000004468 -0.000002366 44 1 -0.000000161 0.000001633 0.000006687 45 1 0.000000484 -0.000003116 -0.000002664 46 1 -0.000000313 0.000001604 -0.000000499 47 1 0.000000268 -0.000001809 -0.000002184 48 1 -0.000000531 0.000002934 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006687 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000159 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 Trust test= 0.00D+00 RLast= 9.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00285 0.00407 0.00536 0.00679 0.00732 Eigenvalues --- 0.00909 0.01257 0.01450 0.01536 0.01718 Eigenvalues --- 0.01871 0.01948 0.02054 0.02103 0.02108 Eigenvalues --- 0.02150 0.02167 0.02189 0.02200 0.02205 Eigenvalues --- 0.02213 0.02233 0.02249 0.02268 0.02275 Eigenvalues --- 0.02285 0.02317 0.02334 0.02465 0.02509 Eigenvalues --- 0.02721 0.02852 0.03357 0.03850 0.04064 Eigenvalues --- 0.05072 0.05366 0.05498 0.05598 0.05692 Eigenvalues --- 0.05709 0.06079 0.06489 0.06622 0.07696 Eigenvalues --- 0.08048 0.08251 0.08847 0.09376 0.12670 Eigenvalues --- 0.14693 0.15431 0.15837 0.15926 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16014 0.16027 Eigenvalues --- 0.16048 0.16140 0.16205 0.16734 0.17374 Eigenvalues --- 0.18149 0.20039 0.21973 0.22153 0.22387 Eigenvalues --- 0.22856 0.23122 0.23395 0.24108 0.24438 Eigenvalues --- 0.24793 0.24937 0.25055 0.25272 0.25553 Eigenvalues --- 0.25744 0.25921 0.26805 0.27666 0.28346 Eigenvalues --- 0.29061 0.29949 0.30104 0.31363 0.32449 Eigenvalues --- 0.32827 0.33246 0.34226 0.34517 0.34540 Eigenvalues --- 0.34700 0.34724 0.34875 0.35214 0.35397 Eigenvalues --- 0.35490 0.35505 0.35596 0.35635 0.35702 Eigenvalues --- 0.35823 0.36009 0.36065 0.36128 0.36333 Eigenvalues --- 0.36935 0.41165 0.42108 0.42587 0.42781 Eigenvalues --- 0.43517 0.43620 0.45018 0.46040 0.46531 Eigenvalues --- 0.46901 0.47369 0.47754 0.47858 0.48489 Eigenvalues --- 0.48732 0.49110 0.50507 0.51321 0.52349 Eigenvalues --- 0.53499 0.54470 0.55965 0.57078 0.62829 Eigenvalues --- 0.65303 0.68445 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.27119954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.84723698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 -0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 -0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 -0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06031 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D3 -0.00527 -0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00001 -0.00001 1.35526 D8 3.03749 -0.00000 0.00000 -0.00002 -0.00002 3.03747 D9 0.00976 -0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 -0.00000 -0.00000 -1.02779 D11 1.05868 0.00000 0.00000 -0.00000 -0.00000 1.05868 D12 3.12169 0.00000 0.00000 -0.00000 -0.00000 3.12169 D13 1.97368 0.00000 0.00000 -0.00003 -0.00003 1.97366 D14 -2.22303 0.00000 0.00000 -0.00003 -0.00003 -2.22306 D15 -0.16002 0.00000 0.00000 -0.00002 -0.00002 -0.16004 D16 -0.01593 0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02909 0.00000 0.00000 0.00002 0.00002 -3.02907 D19 0.11911 0.00000 0.00000 0.00002 0.00002 0.11913 D20 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D21 -3.13782 -0.00000 0.00000 -0.00001 -0.00001 -3.13784 D22 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12639 D24 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D25 3.13558 0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 0.00000 0.00000 0.00002 0.00002 -0.92184 D31 1.25000 0.00000 0.00000 0.00002 0.00002 1.25002 D32 -2.98755 0.00000 0.00000 0.00002 0.00002 -2.98753 D33 -2.99269 0.00000 0.00000 0.00002 0.00002 -2.99267 D34 -0.82083 0.00000 0.00000 0.00002 0.00002 -0.82081 D35 1.22480 0.00000 0.00000 0.00002 0.00002 1.22482 D36 1.17418 0.00000 0.00000 0.00002 0.00002 1.17421 D37 -2.93714 0.00000 0.00000 0.00002 0.00002 -2.93712 D38 -0.89151 0.00000 0.00000 0.00002 0.00002 -0.89149 D39 1.22985 0.00000 0.00000 0.00000 0.00000 1.22985 D40 -0.85431 0.00000 0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96154 0.00000 0.00000 0.00000 0.00000 -2.96154 D42 -2.99850 -0.00000 0.00000 0.00000 0.00000 -2.99850 D43 1.20052 -0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 -0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 0.00000 0.00000 0.00000 0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 0.00000 0.00000 -2.97241 D47 1.20355 0.00000 0.00000 0.00000 0.00000 1.20355 D48 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07215 D49 0.06285 0.00000 0.00000 -0.00001 -0.00001 0.06284 D50 1.14811 0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00007 0.00000 0.00000 -0.00001 -0.00001 -2.00008 D52 -0.97060 0.00000 0.00000 0.00000 0.00000 -0.97060 D53 2.16440 -0.00000 0.00000 -0.00001 -0.00001 2.16440 D54 1.11856 -0.00000 0.00000 0.00002 0.00002 1.11859 D55 -0.98386 -0.00000 0.00000 0.00002 0.00002 -0.98383 D56 -3.07145 -0.00000 0.00000 0.00002 0.00002 -3.07143 D57 -1.07271 0.00000 0.00000 0.00002 0.00002 -1.07269 D58 3.10805 0.00000 0.00000 0.00002 0.00002 3.10808 D59 1.02046 0.00000 0.00000 0.00002 0.00002 1.02048 D60 -3.12422 0.00000 0.00000 0.00002 0.00002 -3.12420 D61 1.05654 0.00000 0.00000 0.00002 0.00002 1.05656 D62 -1.03106 0.00000 0.00000 0.00002 0.00002 -1.03104 D63 1.92987 0.00000 0.00000 0.00003 0.00003 1.92990 D64 -1.22258 0.00000 0.00000 0.00004 0.00004 -1.22254 D65 -2.17090 0.00000 0.00000 0.00003 0.00003 -2.17088 D66 0.95983 0.00000 0.00000 0.00004 0.00004 0.95987 D67 -0.10486 0.00000 0.00000 0.00003 0.00003 -0.10483 D68 3.02587 0.00000 0.00000 0.00004 0.00004 3.02592 D69 -0.00468 -0.00000 0.00000 -0.00001 -0.00001 -0.00469 D70 3.13075 -0.00000 0.00000 -0.00001 -0.00001 3.13074 D71 -3.13995 0.00000 0.00000 -0.00000 -0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13263 D74 0.01636 0.00000 0.00000 0.00001 0.00001 0.01637 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13141 -0.00000 0.00000 -0.00000 -0.00000 -3.13141 D77 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D80 -3.13721 0.00000 0.00000 -0.00000 -0.00000 -3.13721 D81 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D82 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13451 D84 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D86 -3.12337 0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00411 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D89 -2.92618 -0.00000 0.00000 -0.00009 -0.00009 -2.92627 D90 0.21703 -0.00000 0.00000 -0.00008 -0.00008 0.21694 D91 0.23004 -0.00000 0.00000 -0.00008 -0.00008 0.22996 D92 -2.90994 -0.00000 0.00000 -0.00008 -0.00008 -2.91001 D93 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14122 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 0.00000 0.00000 -0.00232 D100 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00001 0.00001 -3.13069 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00001 0.00001 0.00929 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00001 -0.00001 3.13287 D106 -0.00610 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D108 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00001 -0.00001 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14124 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 0.00001 0.00001 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.399887D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763636 -1.700450 2.596290 2 9 0 -3.549623 -1.001950 1.765946 3 9 0 -6.991738 -0.957201 -1.399604 4 8 0 -0.814808 0.237086 -1.265095 5 7 0 -2.120005 2.019256 0.700866 6 7 0 1.556002 -1.052371 0.249745 7 7 0 -1.849430 2.725887 -0.421354 8 7 0 -3.659599 3.572200 0.623123 9 7 0 8.633899 0.989044 -1.670861 10 6 0 -1.514308 -0.222131 -0.134194 11 6 0 -0.878597 -1.580454 0.289243 12 6 0 -1.367984 0.817695 1.004563 13 6 0 -2.998791 -0.433063 -0.467710 14 6 0 -0.819096 -2.561747 -0.885910 15 6 0 0.489736 -1.407836 0.897982 16 6 0 -3.943002 -0.807226 0.486995 17 6 0 -3.470943 -0.246538 -1.766897 18 6 0 2.659352 -0.983934 1.074627 19 6 0 -5.286040 -0.989683 0.207597 20 6 0 -4.810054 -0.418918 -2.100364 21 6 0 -3.204741 2.529827 1.300395 22 6 0 2.418017 -1.299801 2.383110 23 6 0 -5.695265 -0.787593 -1.101058 24 6 0 3.954466 -0.573931 0.498171 25 6 0 -2.799801 3.644659 -0.422130 26 6 0 5.152603 -0.726668 1.207186 27 6 0 3.991111 -0.017118 -0.786143 28 6 0 6.358147 -0.324305 0.655436 29 6 0 5.191231 0.386744 -1.349516 30 6 0 6.380357 0.235490 -0.627502 31 6 0 7.626630 0.651939 -1.204601 32 1 0 -1.529872 -1.997199 1.062274 33 1 0 -0.313950 1.081968 1.108709 34 1 0 -1.736448 0.429506 1.952952 35 1 0 -0.160774 -2.179027 -1.666574 36 1 0 -1.815371 -2.714769 -1.307465 37 1 0 -0.436384 -3.526837 -0.545870 38 1 0 -1.013325 1.183755 -1.365661 39 1 0 -2.758300 0.035159 -2.532154 40 1 0 -5.982866 -1.277032 0.984479 41 1 0 -5.163916 -0.271682 -3.113401 42 1 0 -3.614257 2.120788 2.212580 43 1 0 3.102970 -1.306605 3.217948 44 1 0 -2.867225 4.390556 -1.200843 45 1 0 5.153001 -1.174086 2.194814 46 1 0 3.064934 0.097264 -1.336582 47 1 0 7.281046 -0.447366 1.210485 48 1 0 5.210972 0.819513 -2.343256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447649 0.000000 3 F 8.755879 4.676630 0.000000 4 O 4.599546 4.266338 6.292764 0.000000 5 N 5.073877 3.507975 6.083178 2.957140 0.000000 6 N 2.560102 5.326239 8.705933 3.094863 4.811593 7 N 5.960432 4.644536 6.400426 2.824265 1.353484 8 N 7.159555 4.716035 5.975789 4.772965 2.188156 9 N 9.347887 12.814598 15.748714 9.487263 11.060420 10 C 3.850974 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106397 6.372688 2.392382 3.829940 12 C 3.663120 2.941150 6.368429 2.407168 1.449661 13 C 5.014999 2.369867 4.133615 2.419650 2.855119 14 C 3.920789 4.113525 6.398434 2.824406 5.019543 15 C 1.744962 4.151449 7.839287 3.014383 4.312141 16 C 5.234445 1.352176 3.588390 3.734436 3.370171 17 C 6.251633 3.613560 3.610532 2.746043 3.612299 18 C 2.534284 6.247370 9.963236 4.362909 5.656952 19 C 6.542906 2.333183 2.343834 4.864741 4.395543 20 C 7.400466 4.108158 2.353839 4.134006 4.585623 21 C 5.943283 3.578985 5.812978 4.189295 1.340437 22 C 1.715501 6.006858 10.147403 5.111025 5.868537 23 C 7.498072 3.587400 1.341171 4.989563 4.889562 24 C 3.981525 7.622454 11.116106 5.149060 6.607942 25 C 7.097826 5.190462 6.301183 4.032660 2.089301 26 C 4.705411 8.724491 12.423104 6.530772 7.790204 27 C 4.969010 8.021579 11.040066 4.836411 6.610882 28 C 6.079411 9.992815 13.521951 7.446803 8.796215 29 C 6.287238 9.382809 12.256974 6.008496 7.766810 30 C 6.759309 10.289041 13.447363 7.223359 8.786498 31 C 8.190311 11.681958 14.707959 8.451842 10.024832 32 H 2.775147 2.359040 6.080659 3.304541 4.075633 33 H 3.334057 3.904390 7.419077 2.568975 2.075255 34 H 3.346792 2.317680 6.385974 3.352950 2.059646 35 H 4.388118 4.965079 6.944509 2.535064 5.202782 36 H 4.787424 3.922657 5.467386 3.117109 5.151426 37 H 3.827389 4.627289 7.092570 3.850662 5.928581 38 H 5.212800 4.584439 6.350297 0.972474 2.488642 39 H 6.458893 4.491709 4.493267 2.328814 3.846619 40 H 6.949281 2.570414 2.608441 5.836263 5.086024 41 H 8.353312 5.191075 2.597685 4.752876 5.390957 42 H 5.823662 3.155179 5.824884 4.845563 2.127998 43 H 2.452358 6.816020 11.106170 6.150580 6.684050 44 H 8.043739 6.192466 6.756451 4.633343 3.130160 45 H 4.439005 8.714885 12.667342 7.041102 8.082446 46 H 4.898493 7.388255 10.111998 3.882918 5.893118 47 H 6.779920 10.859075 14.518432 8.493517 9.732610 48 H 7.108314 9.846385 12.367430 6.149120 8.028032 6 7 8 9 10 6 N 0.000000 7 N 5.130553 0.000000 8 N 6.980585 2.254749 0.000000 9 N 7.612669 10.699443 12.769697 0.000000 10 C 3.203671 2.980869 4.424110 10.335105 0.000000 11 C 2.491527 4.471246 5.864750 10.046487 1.558355 12 C 3.551984 2.430273 3.603373 10.354947 1.549005 13 C 4.652357 3.361867 4.203417 11.780893 1.536039 14 C 3.034637 5.407077 6.926106 10.128345 2.553860 15 C 1.297494 4.929504 6.487934 8.869689 2.547052 16 C 5.509577 4.206071 4.390696 12.886481 2.574252 17 C 5.475983 3.643501 4.508940 12.168118 2.548477 18 C 1.379309 6.027424 7.803291 6.864806 4.411466 19 C 6.842459 5.100130 4.860940 14.184804 3.864184 20 C 6.815493 4.634023 4.966885 13.524301 3.842719 21 C 6.049850 2.199939 1.323682 12.302674 3.533962 22 C 2.314203 6.502483 7.985698 7.765995 4.791802 23 C 7.380762 5.253284 5.111216 14.450123 4.328392 24 C 2.458301 6.739401 8.670640 5.389313 5.516442 25 C 6.441004 1.321873 1.355381 11.804284 4.085030 26 C 3.736082 7.975007 9.822235 4.831795 6.819205 27 C 2.841578 6.462899 8.567532 4.832243 5.547675 28 C 4.873936 8.821987 10.748908 3.509358 7.912616 29 C 4.224166 7.476896 9.611224 3.509700 6.841928 30 C 5.069768 8.600812 10.653563 2.595167 7.923288 31 C 6.470882 9.731929 11.800316 1.160012 9.244810 32 H 3.327991 4.960929 5.978862 10.940289 2.140711 33 H 2.964783 2.720527 4.198860 9.370093 2.164796 34 H 3.992130 3.305066 3.917076 10.999509 2.197761 35 H 2.808729 5.334821 7.110633 9.347886 2.830139 36 H 4.068738 5.512449 6.830397 11.092229 2.771362 37 H 3.274995 6.411611 7.883653 10.194549 3.500354 38 H 3.769780 1.992224 4.081997 9.654014 1.934945 39 H 5.247369 3.538578 4.824807 11.464463 2.713655 40 H 7.577918 5.923261 5.389174 15.027833 4.725702 41 H 7.554967 5.217122 5.567765 13.930186 4.711451 42 H 6.375989 3.227750 2.152911 12.898810 3.925100 43 H 3.356780 7.350631 8.733166 7.730565 5.807942 44 H 7.162025 2.101103 2.150446 12.002794 4.923922 45 H 4.091028 8.431379 10.132095 5.633758 7.126254 46 H 2.472846 5.647855 7.818885 5.649814 4.745229 47 H 5.836538 9.802960 11.670460 3.492226 8.900401 48 H 4.856584 7.561564 9.750063 3.492461 7.155024 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526798 2.528144 0.000000 14 C 1.532143 3.910984 3.075265 0.000000 15 C 1.507545 2.900943 3.871061 2.495360 0.000000 16 C 3.166634 3.088521 1.393914 3.836927 4.492083 17 C 3.567535 3.638134 1.394850 3.628861 4.912959 18 C 3.672839 4.412506 5.890403 4.293343 2.217686 19 C 4.447610 4.387816 2.448954 4.860117 5.831901 20 C 4.745076 4.797669 2.438531 4.689815 6.168939 21 C 4.829885 2.528358 3.456492 6.032857 5.414452 22 C 3.915445 4.551701 6.182250 4.770524 2.436298 23 C 5.075614 5.073061 2.792453 5.193355 6.529555 24 C 4.941177 5.524629 7.021435 5.352941 3.586029 25 C 5.612387 3.475239 4.082829 6.531291 6.171828 26 C 6.160108 6.704041 8.326866 6.588607 4.722492 27 C 5.226330 5.711693 7.009503 5.442718 4.126743 28 C 7.354078 7.817874 9.424731 7.674288 5.972530 29 C 6.587732 6.982170 8.278050 6.710630 5.511427 30 C 7.538600 7.939735 9.404303 7.728094 6.302939 31 C 8.919307 9.263421 10.706064 9.042103 7.720026 32 H 1.093349 2.820136 2.635355 2.149264 2.110250 33 H 2.842330 1.091639 3.462483 4.184535 2.624774 34 H 2.746593 1.088989 2.863064 4.224720 3.073220 35 H 2.167668 4.191977 3.541187 1.090550 2.755875 36 H 2.171105 4.245460 2.704044 1.092561 3.447548 37 H 2.163648 4.706025 4.017894 1.092470 2.726274 38 H 3.224549 2.424407 2.713392 3.781095 3.754946 39 H 3.755499 3.879910 2.130492 3.635183 4.939413 40 H 5.160328 5.068079 3.424302 5.640334 6.474501 41 H 5.626263 5.705565 3.422498 5.392920 7.024658 42 H 4.988212 2.864106 3.752987 6.272137 5.569750 43 H 4.950271 5.422283 7.181827 5.813745 3.495924 44 H 6.467455 4.458350 4.880789 7.254553 7.021083 45 H 6.338494 6.921498 8.607546 6.861662 4.845870 46 H 4.583610 5.064656 6.148572 4.728544 3.726962 47 H 8.289291 8.743484 10.415930 8.630051 6.866008 48 H 7.054980 7.381772 8.513920 7.065303 6.144655 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630809 6.796950 0.000000 19 C 1.383873 2.783068 7.992561 0.000000 20 C 2.756263 1.390731 8.135837 2.424669 0.000000 21 C 3.513200 4.145763 6.839962 4.232371 4.778838 22 C 6.655858 7.280919 1.367532 8.011337 8.551170 23 C 2.364894 2.384049 8.635496 1.385959 1.384966 24 C 7.900921 7.770098 1.475711 9.254417 9.142933 25 C 4.685371 4.171360 7.312080 5.296703 4.834278 26 C 9.124429 9.134618 2.509991 10.489691 10.501863 27 C 8.074361 7.529725 2.484105 9.380774 8.907812 28 C 10.313838 10.123476 3.780464 11.671777 11.503569 29 C 9.393218 8.695315 3.763726 10.681402 10.061737 30 C 10.435569 9.928680 4.269674 11.760240 11.305878 31 C 11.783338 11.148075 5.704806 13.092986 12.514801 32 H 2.751396 3.851854 4.310041 3.981753 4.822120 33 H 4.138309 4.472208 3.620723 5.461265 5.724139 34 H 2.923596 4.159661 4.700247 4.202376 5.157154 35 H 4.563437 3.834293 4.110419 5.585285 4.990187 36 H 3.374259 3.007351 5.356613 4.161356 3.855871 37 H 4.556256 4.632474 4.321568 5.524855 5.586107 38 H 3.997418 2.871692 4.913496 5.045302 4.186108 39 H 3.350879 1.082974 6.587744 3.866006 2.145303 40 H 2.151570 3.865455 8.647657 1.082442 3.410000 41 H 3.839309 2.163299 8.902270 3.399922 1.083117 42 H 3.414525 4.632603 7.091714 4.060769 5.146020 43 H 7.573190 8.317978 2.212406 8.918416 9.575405 44 H 5.569833 4.710364 8.037784 6.064762 5.264482 45 H 9.262208 9.535613 2.740303 10.628105 10.875720 46 H 7.297582 6.559044 2.673465 8.561816 7.928760 47 H 11.253098 11.158424 4.654720 12.618698 12.536237 48 H 9.718634 8.766089 4.630886 10.952959 10.100182 21 22 23 24 25 21 C 0.000000 22 C 6.888668 0.000000 23 C 4.793221 8.844610 0.000000 24 C 7.844178 2.537825 9.783685 0.000000 25 C 2.091392 7.716391 5.337557 8.016457 0.000000 26 C 8.969875 3.031376 11.090894 1.400558 9.219756 27 C 7.913334 3.763518 9.722072 1.400302 7.723833 28 C 10.000544 4.411470 12.189530 2.421720 10.039016 29 C 9.061301 4.946478 10.952469 2.422072 8.679322 30 C 10.042653 5.207787 12.128133 2.794146 9.794892 31 C 11.274754 6.618959 13.399846 4.229301 10.875619 32 H 4.832790 4.220995 4.847025 5.694020 5.970489 33 H 3.238784 3.841948 6.110392 4.618888 3.884626 34 H 2.644441 4.520522 5.145924 5.959007 4.136296 35 H 6.343655 4.880896 5.734674 4.919111 6.513711 36 H 6.019724 5.791723 4.337071 6.413620 6.495787 37 H 6.910548 4.656847 5.955461 5.393444 7.551914 38 H 3.704332 5.656452 5.086924 5.589479 3.183990 39 H 4.594683 7.261969 3.369083 7.390201 4.181197 40 H 4.723342 8.516544 2.161418 9.974037 6.027728 41 H 5.582868 9.420954 2.144299 9.812222 5.307514 42 H 1.080323 6.936703 4.875395 8.215003 3.150749 43 H 7.627742 1.079889 9.814893 2.942625 8.521027 44 H 3.135670 8.553285 5.900932 8.606291 1.080418 45 H 9.185358 2.744339 11.344471 2.162237 9.660008 46 H 7.223561 4.025718 8.807924 2.146646 6.914864 47 H 10.900620 5.074519 13.184978 3.404343 11.001527 48 H 9.328752 5.884779 11.093776 3.405026 8.708884 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399927 1.399359 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803728 6.149684 8.073718 7.528156 8.391184 33 H 5.758824 4.830321 6.833735 6.069038 6.967402 34 H 7.025093 6.364514 8.232511 7.674689 8.519325 35 H 6.212875 4.763104 7.164360 5.943708 7.049536 36 H 7.669985 6.423732 8.739204 7.662481 8.737067 37 H 6.492374 5.654960 7.606905 6.901595 7.786509 38 H 6.948951 5.179026 7.790871 6.255557 7.490702 39 H 8.783246 6.971788 9.664344 8.044705 9.337177 40 H 11.151285 10.207973 12.382106 11.535862 12.559279 41 H 11.193974 9.449627 12.122906 10.524917 11.819779 42 H 9.272360 8.450125 10.385183 9.655675 10.559959 43 H 2.929247 4.299339 4.257646 5.299999 5.282689 44 H 9.813370 8.163108 10.525359 8.999518 10.154362 45 H 1.084248 3.402157 2.131710 3.872975 3.385081 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281856 3.310875 0.000000 34 H 9.883666 2.593237 1.778188 0.000000 35 H 8.298883 3.058448 4.284828 4.731613 0.000000 36 H 10.024804 2.492405 4.744194 4.530233 1.775858 37 H 9.105399 2.474194 4.898337 4.856637 1.774409 38 H 8.657805 4.034868 2.573324 3.479223 3.482198 39 H 10.487592 4.308065 4.508496 4.616910 3.521220 40 H 13.918742 4.511524 6.141411 4.677850 6.460529 41 H 12.965133 5.798271 6.571207 6.156877 5.546414 42 H 11.840278 4.756647 3.631764 2.540475 6.742611 43 H 6.622562 5.156266 4.672206 5.294739 5.938999 44 H 11.139940 6.907505 4.774936 5.187967 7.120479 45 H 4.583583 6.827954 6.013065 7.077747 6.645031 46 H 4.597190 5.590485 4.285550 5.829638 3.961765 47 H 2.675919 8.947415 7.748108 9.090400 8.164362 48 H 2.675821 8.060427 6.519947 8.177784 6.189087 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980598 4.816077 0.000000 39 H 3.154533 4.693019 2.392679 0.000000 40 H 4.968713 6.177949 6.022871 4.948371 0.000000 41 H 4.521375 6.287909 4.732896 2.493790 4.298142 42 H 6.245745 7.042982 4.521802 5.253095 4.320153 43 H 6.830254 5.623414 6.644942 8.319765 9.356371 44 H 7.183552 8.308013 3.707787 4.555627 6.826742 45 H 7.949709 6.654924 7.500665 9.294900 11.201921 46 H 5.632562 5.100839 4.220604 5.945023 9.441329 47 H 9.707008 8.492742 8.837063 10.725141 13.291757 48 H 7.933064 7.349421 6.311120 8.010006 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.040814 0.000000 43 H 10.464151 7.607821 0.000000 44 H 5.537972 4.166697 9.360908 0.000000 45 H 11.637451 9.365966 2.294992 10.335364 0.000000 46 H 8.426576 7.829610 4.766135 7.324021 4.295011 47 H 13.175885 11.238650 4.714289 11.498148 2.454710 48 H 10.460504 10.016668 6.315935 8.905882 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627096 0.0596544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8608132347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8186985944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000003 0.000006 Rot= 1.000000 -0.000004 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3594 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3351 2937. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000656 -0.000003548 -0.000002353 2 9 0.000000512 -0.000002287 -0.000000188 3 9 -0.000000637 0.000002026 0.000000326 4 8 -0.000000703 0.000002280 0.000000582 5 7 -0.000000370 -0.000000594 0.000003428 6 7 -0.000000298 -0.000000894 -0.000001396 7 7 -0.000000012 0.000000386 0.000004055 8 7 0.000000486 -0.000000761 0.000005858 9 7 -0.000000543 0.000001624 -0.000000481 10 6 0.000000071 -0.000000017 0.000000313 11 6 0.000000008 -0.000000276 -0.000001979 12 6 0.000000343 -0.000001649 0.000001335 13 6 -0.000000110 0.000000706 0.000000812 14 6 -0.000000335 0.000001265 -0.000002912 15 6 0.000000368 -0.000000982 -0.000002101 16 6 0.000000721 -0.000000545 -0.000000418 17 6 -0.000000492 0.000002541 0.000000451 18 6 0.000000799 -0.000001201 -0.000001434 19 6 -0.000000754 -0.000000142 -0.000000553 20 6 -0.000000433 0.000002868 0.000000615 21 6 0.000000498 -0.000001855 0.000004276 22 6 0.000000410 -0.000003291 -0.000002487 23 6 0.000000201 0.000001463 0.000001032 24 6 0.000000009 -0.000001036 -0.000001735 25 6 0.000000305 0.000000653 0.000005658 26 6 -0.000000018 -0.000001587 -0.000002311 27 6 -0.000000192 0.000000714 -0.000000437 28 6 0.000000025 -0.000001156 -0.000002260 29 6 -0.000000128 0.000001744 -0.000000519 30 6 -0.000000166 0.000000443 -0.000000741 31 6 0.000000149 0.000001830 -0.000001196 32 1 0.000000121 -0.000001618 -0.000002030 33 1 0.000000224 -0.000001399 0.000001542 34 1 0.000000450 -0.000002578 0.000001147 35 1 -0.000000550 0.000002192 -0.000002706 36 1 -0.000000490 0.000001678 -0.000003182 37 1 -0.000000133 0.000000647 -0.000004578 38 1 -0.000000003 0.000001842 0.000001869 39 1 -0.000000632 0.000003481 0.000000808 40 1 0.000000362 -0.000001161 -0.000000123 41 1 -0.000000667 0.000004280 0.000001033 42 1 0.000000524 -0.000002966 0.000003875 43 1 0.000000700 -0.000004475 -0.000002353 44 1 -0.000000237 0.000001717 0.000006715 45 1 0.000000537 -0.000003181 -0.000002583 46 1 -0.000000357 0.000001790 -0.000000491 47 1 0.000000283 -0.000001950 -0.000002221 48 1 -0.000000504 0.000002979 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006715 RMS 0.000001862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000170 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 192 252 DE= 6.50D-11 DEPred=-1.40D-10 R=-4.65D-01 Trust test=-4.65D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.65962596D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53485 0.46515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 -0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63412 -0.00000 -0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 -0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 -0.00000 -0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 -0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 -0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 -0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26765 A6 1.95215 0.00000 -0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 -0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93198 0.00000 0.00000 -0.00000 0.00000 1.93198 A22 1.89675 -0.00000 -0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 -0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 -0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 -0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 -0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 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3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D119 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D120 -0.00491 0.00000 0.00000 -0.00000 0.00000 -0.00491 D121 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D122 -3.14124 -0.00000 -0.00001 0.00000 -0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D124 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.542261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763638 -1.700411 2.596300 2 9 0 -3.549634 -1.001942 1.765944 3 9 0 -6.991725 -0.957260 -1.399635 4 8 0 -0.814811 0.237108 -1.265085 5 7 0 -2.120031 2.019265 0.700871 6 7 0 1.556006 -1.052354 0.249750 7 7 0 -1.849456 2.725898 -0.421348 8 7 0 -3.659619 3.572214 0.623137 9 7 0 8.633921 0.988977 -1.670881 10 6 0 -1.514313 -0.222116 -0.134188 11 6 0 -0.878594 -1.580435 0.289252 12 6 0 -1.368002 0.817709 1.004570 13 6 0 -2.998792 -0.433062 -0.467712 14 6 0 -0.819090 -2.561732 -0.885897 15 6 0 0.489738 -1.407810 0.897989 16 6 0 -3.943006 -0.807231 0.486988 17 6 0 -3.470937 -0.246551 -1.766903 18 6 0 2.659357 -0.983914 1.074631 19 6 0 -5.286040 -0.989707 0.207581 20 6 0 -4.810043 -0.418952 -2.100380 21 6 0 -3.204763 2.529839 1.300406 22 6 0 2.418021 -1.299770 2.383116 23 6 0 -5.695257 -0.787633 -1.101078 24 6 0 3.954472 -0.573925 0.498171 25 6 0 -2.799824 3.644673 -0.422119 26 6 0 5.152614 -0.726711 1.207166 27 6 0 3.991115 -0.017077 -0.786128 28 6 0 6.358161 -0.324365 0.655412 29 6 0 5.191238 0.386771 -1.349505 30 6 0 6.380370 0.235465 -0.627511 31 6 0 7.626647 0.651894 -1.204617 32 1 0 -1.529866 -1.997182 1.062285 33 1 0 -0.313971 1.081990 1.108720 34 1 0 -1.736467 0.429517 1.952957 35 1 0 -0.160780 -2.179006 -1.666569 36 1 0 -1.815366 -2.714769 -1.307445 37 1 0 -0.436361 -3.526815 -0.545859 38 1 0 -1.013332 1.183777 -1.365650 39 1 0 -2.758292 0.035151 -2.532157 40 1 0 -5.982867 -1.277060 0.984460 41 1 0 -5.163899 -0.271728 -3.113421 42 1 0 -3.614277 2.120799 2.212591 43 1 0 3.102974 -1.306568 3.217954 44 1 0 -2.867249 4.390572 -1.200831 45 1 0 5.153013 -1.174158 2.194782 46 1 0 3.064934 0.097343 -1.336553 47 1 0 7.281065 -0.447467 1.210445 48 1 0 5.210978 0.819566 -2.343233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447659 0.000000 3 F 8.755879 4.676630 0.000000 4 O 4.599541 4.266338 6.292764 0.000000 5 N 5.073873 3.507968 6.083192 2.957138 0.000000 6 N 2.560102 5.326251 8.705930 3.094869 4.811611 7 N 5.960426 4.644529 6.400440 2.824262 1.353484 8 N 7.159550 4.716038 5.975841 4.772971 2.188156 9 N 9.347887 12.814622 15.748721 9.487282 11.060478 10 C 3.850971 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106401 6.372681 2.392383 3.829940 12 C 3.663117 2.941146 6.368436 2.407167 1.449661 13 C 5.015000 2.369867 4.133616 2.419650 2.855121 14 C 3.920791 4.113524 6.398413 2.824413 5.019544 15 C 1.744963 4.151458 7.839283 3.014382 4.312145 16 C 5.234450 1.352176 3.588390 3.734435 3.370173 17 C 6.251630 3.613560 3.610532 2.746043 3.612310 18 C 2.534284 6.247384 9.963236 4.362913 5.656972 19 C 6.542911 2.333184 2.343834 4.864741 4.395550 20 C 7.400463 4.108158 2.353839 4.134006 4.585638 21 C 5.943279 3.578986 5.813016 4.189299 1.340437 22 C 1.715501 6.006872 10.147405 5.111024 5.868548 23 C 7.498073 3.587400 1.341171 4.989563 4.889574 24 C 3.981525 7.622471 11.116107 5.149069 6.607973 25 C 7.097820 5.190460 6.301219 4.032663 2.089301 26 C 4.705411 8.724512 12.423105 6.530784 7.790256 27 C 4.969008 8.021592 11.040068 4.836418 6.610897 28 C 6.079411 9.992838 13.521954 7.446818 8.796273 29 C 6.287237 9.382825 12.256978 6.008507 7.766836 30 C 6.759308 10.289062 13.447367 7.223374 8.786544 31 C 8.190311 11.681981 14.707964 8.451859 10.024885 32 H 2.775146 2.359047 6.080657 3.304543 4.075630 33 H 3.334051 3.904387 7.419083 2.568973 2.075254 34 H 3.346791 2.317677 6.385982 3.352949 2.059646 35 H 4.388127 4.965074 6.944475 2.535065 5.202780 36 H 4.787422 3.922649 5.467360 3.117128 5.151431 37 H 3.827389 4.627297 7.092555 3.850666 5.928581 38 H 5.212793 4.584438 6.350305 0.972474 2.488641 39 H 6.458888 4.491709 4.493266 2.328813 3.846629 40 H 6.949287 2.570414 2.608443 5.836262 5.086028 41 H 8.353307 5.191075 2.597685 4.752875 5.390974 42 H 5.823661 3.155184 5.824927 4.845568 2.127998 43 H 2.452358 6.816035 11.106174 6.150579 6.684059 44 H 8.043732 6.192464 6.756488 4.633346 3.130160 45 H 4.439006 8.714909 12.667341 7.041114 8.082505 46 H 4.898491 7.388263 10.112000 3.882919 5.893109 47 H 6.779920 10.859101 14.518435 8.493533 9.732679 48 H 7.108312 9.846398 12.367435 6.149130 8.028047 6 7 8 9 10 6 N 0.000000 7 N 5.130568 0.000000 8 N 6.980601 2.254749 0.000000 9 N 7.612670 10.699505 12.769759 0.000000 10 C 3.203679 2.980868 4.424119 10.335126 0.000000 11 C 2.491527 4.471245 5.864757 10.046489 1.558355 12 C 3.552001 2.430273 3.603373 10.354991 1.549004 13 C 4.652360 3.361868 4.203437 11.780909 1.536039 14 C 3.034633 5.407078 6.926117 10.128334 2.553861 15 C 1.297494 4.929505 6.487939 8.869690 2.547053 16 C 5.509582 4.206071 4.390716 12.886499 2.574251 17 C 5.475981 3.643512 4.508976 12.168128 2.548477 18 C 1.379310 6.027441 7.803308 6.864806 4.411473 19 C 6.842462 5.100135 4.860973 14.184820 3.864185 20 C 6.815488 4.634038 4.966934 13.524307 3.842719 21 C 6.049868 2.199939 1.323682 12.302733 3.533969 22 C 2.314203 6.502490 7.985704 7.765995 4.791806 23 C 7.380760 5.253296 5.111263 14.450133 4.328392 24 C 2.458302 6.739431 8.670668 5.389313 5.516453 25 C 6.441019 1.321873 1.355381 11.804349 4.085034 26 C 3.736078 7.975058 9.822286 4.831795 6.819220 27 C 2.841584 6.462913 8.567542 4.832244 5.547685 28 C 4.873933 8.822046 10.748967 3.509358 7.912634 29 C 4.224169 7.476922 9.611245 3.509701 6.841941 30 C 5.069768 8.600860 10.653610 2.595168 7.923305 31 C 6.470883 9.731985 11.800371 1.160012 9.244829 32 H 3.327990 4.960926 5.978869 10.940288 2.140712 33 H 2.964805 2.720525 4.198853 9.370144 2.164795 34 H 3.992146 3.305066 3.917076 10.999552 2.197761 35 H 2.808732 5.334818 7.110638 9.347882 2.830134 36 H 4.068738 5.512458 6.830416 11.092224 2.771369 37 H 3.274977 6.411611 7.883664 10.194512 3.500355 38 H 3.769787 1.992221 4.082002 9.654046 1.934946 39 H 5.247364 3.538590 4.824841 11.464471 2.713655 40 H 7.577922 5.923264 5.389202 15.027849 4.725702 41 H 7.554959 5.217140 5.567820 13.930188 4.711450 42 H 6.376007 3.227750 2.152911 12.898866 3.925108 43 H 3.356780 7.350637 8.733170 7.730563 5.807945 44 H 7.162040 2.101104 2.150446 12.002862 4.923927 45 H 4.091020 8.431438 10.132157 5.633758 7.126269 46 H 2.472857 5.647842 7.818870 5.649815 4.745233 47 H 5.836534 9.803030 11.670533 3.492225 8.900421 48 H 4.856590 7.561578 9.750072 3.492463 7.155035 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532143 3.910984 3.075259 0.000000 15 C 1.507545 2.900947 3.871061 2.495360 0.000000 16 C 3.166633 3.088521 1.393913 3.836918 4.492086 17 C 3.567529 3.638138 1.394850 3.628847 4.912955 18 C 3.672840 4.412525 5.890408 4.293340 2.217687 19 C 4.447607 4.387819 2.448954 4.860103 5.831902 20 C 4.745068 4.797675 2.438531 4.689795 6.168933 21 C 4.829891 2.528359 3.456508 6.032864 5.414458 22 C 3.915445 4.551711 6.182254 4.770522 2.436298 23 C 5.075608 5.073067 2.792453 5.193336 6.529552 24 C 4.941178 5.524656 7.021442 5.352935 3.586028 25 C 5.612391 3.475239 4.082842 6.531299 6.171831 26 C 6.160104 6.704082 8.326876 6.588586 4.722488 27 C 5.226337 5.711708 7.009510 5.442728 4.126746 28 C 7.354075 7.817919 9.424744 7.674267 5.972528 29 C 6.587738 6.982193 8.278060 6.710636 5.511429 30 C 7.538601 7.939771 9.404315 7.728085 6.302939 31 C 8.919309 9.263462 10.706079 9.042093 7.720026 32 H 1.093349 2.820131 2.635356 2.149264 2.110250 33 H 2.842330 1.091639 3.462483 4.184538 2.624778 34 H 2.746592 1.088989 2.863066 4.224718 3.073225 35 H 2.167667 4.191977 3.541171 1.090550 2.755881 36 H 2.171105 4.245462 2.704041 1.092561 3.447548 37 H 2.163648 4.706025 4.017893 1.092471 2.726268 38 H 3.224550 2.424405 2.713395 3.781102 3.754944 39 H 3.755493 3.879915 2.130492 3.635172 4.939406 40 H 5.160325 5.068080 3.424301 5.640321 6.474503 41 H 5.626254 5.705572 3.422498 5.392898 7.024650 42 H 4.988219 2.864107 3.753005 6.272145 5.569757 43 H 4.950271 5.422292 7.181831 5.813744 3.495924 44 H 6.467459 4.458350 4.880801 7.254562 7.021086 45 H 6.338485 6.921544 8.607556 6.861629 4.845864 46 H 4.583622 5.064652 6.148576 4.728574 3.726969 47 H 8.289285 8.743536 10.415943 8.630022 6.866004 48 H 7.054989 7.381787 8.513929 7.065318 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630817 6.796949 0.000000 19 C 1.383873 2.783068 7.992567 0.000000 20 C 2.756263 1.390731 8.135834 2.424668 0.000000 21 C 3.513216 4.145790 6.839981 4.232397 4.778874 22 C 6.655866 7.280917 1.367532 8.011344 8.551168 23 C 2.364894 2.384049 8.635496 1.385959 1.384967 24 C 7.900931 7.770099 1.475710 9.254424 9.142932 25 C 4.685381 4.171386 7.312095 5.296723 4.834314 26 C 9.124442 9.134620 2.509990 10.489701 10.501862 27 C 8.074370 7.529728 2.484105 9.380782 8.907813 28 C 10.313853 10.123480 3.780464 11.671789 11.503570 29 C 9.393229 8.695320 3.763726 10.681412 10.061740 30 C 10.435584 9.928686 4.269673 11.760252 11.305881 31 C 11.783355 11.148083 5.704806 13.092999 12.514805 32 H 2.751398 3.851853 4.310041 3.981754 4.822117 33 H 4.138309 4.472211 3.620746 5.461268 5.724143 34 H 2.923598 4.159666 4.700267 4.202380 5.157161 35 H 4.563421 3.834265 4.110425 5.585263 4.990153 36 H 3.374247 3.007344 5.356612 4.161336 3.855854 37 H 4.556255 4.632465 4.321550 5.524850 5.586093 38 H 3.997420 2.871701 4.913502 5.045306 4.186117 39 H 3.350879 1.082974 6.587740 3.866006 2.145303 40 H 2.151569 3.865455 8.647664 1.082442 3.410000 41 H 3.839308 2.163299 8.902264 3.399921 1.083117 42 H 3.414546 4.632630 7.091733 4.060800 5.146057 43 H 7.573199 8.317977 2.212405 8.918425 9.575404 44 H 5.569842 4.710392 8.037798 6.064782 5.264519 45 H 9.262222 9.535613 2.740302 10.628114 10.875717 46 H 7.297587 6.559045 2.673465 8.561821 7.928760 47 H 11.253115 11.158428 4.654719 12.618711 12.536238 48 H 9.718644 8.766095 4.630886 10.952968 10.100186 21 22 23 24 25 21 C 0.000000 22 C 6.888676 0.000000 23 C 4.793256 8.844612 0.000000 24 C 7.844207 2.537825 9.783687 0.000000 25 C 2.091393 7.716396 5.337589 8.016485 0.000000 26 C 8.969925 3.031379 11.090897 1.400558 9.219807 27 C 7.913347 3.763514 9.722075 1.400302 7.723844 28 C 10.000601 4.411472 12.189535 2.421720 10.039075 29 C 9.061324 4.946475 10.952475 2.422072 8.679346 30 C 10.042698 5.207786 12.128139 2.794146 9.794940 31 C 11.274806 6.618958 13.399854 4.229301 10.875676 32 H 4.832794 4.220994 4.847023 5.694019 5.970492 33 H 3.238779 3.841958 6.110396 4.618921 3.884621 34 H 2.644442 4.520535 5.145931 5.959034 4.136297 35 H 6.343658 4.880904 5.734643 4.919114 6.513712 36 H 6.019736 5.791721 4.337049 6.413618 6.495804 37 H 6.910557 4.656836 5.955448 5.393419 7.551921 38 H 3.704336 5.656451 5.086931 5.589492 3.183993 39 H 4.594708 7.261964 3.369083 7.390200 4.181224 40 H 4.723364 8.516552 2.161418 9.974045 6.027743 41 H 5.582907 9.420949 2.144300 9.812217 5.307556 42 H 1.080323 6.936713 4.875433 8.215032 3.150750 43 H 7.627749 1.079889 9.814897 2.942623 8.521030 44 H 3.135670 8.553288 5.900965 8.606319 1.080418 45 H 9.185419 2.744345 11.344472 2.162237 9.660068 46 H 7.223550 4.025712 8.807926 2.146646 6.914848 47 H 10.900689 5.074523 13.184983 3.404342 11.001600 48 H 9.328763 5.884775 11.093782 3.405026 8.708895 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720181 2.453945 2.454079 1.435155 32 H 6.803721 6.149689 8.073713 7.528160 8.391183 33 H 5.758875 4.830338 6.833789 6.069063 6.967446 34 H 7.025134 6.364529 8.232555 7.674710 8.519361 35 H 6.212863 4.763123 7.164348 5.943722 7.049535 36 H 7.669967 6.423748 8.739187 7.662495 8.737064 37 H 6.492328 5.654957 7.606857 6.901585 7.786478 38 H 6.948974 5.179034 7.790899 6.255571 7.490726 39 H 8.783245 6.971788 9.664345 8.044708 9.337180 40 H 11.151297 10.207980 12.382119 11.535872 12.559292 41 H 11.193968 9.449625 12.122901 10.524917 11.819777 42 H 9.272409 8.450138 10.385238 9.655697 10.560002 43 H 2.929253 4.299332 4.257650 5.299993 5.282687 44 H 9.813421 8.163119 10.525420 8.999541 10.154411 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281903 3.310870 0.000000 34 H 9.883705 2.593231 1.778188 0.000000 35 H 8.298880 3.058448 4.284833 4.731612 0.000000 36 H 10.024800 2.492400 4.744199 4.530230 1.775857 37 H 9.105365 2.474198 4.898336 4.856636 1.774409 38 H 8.657833 4.034870 2.573320 3.479222 3.482199 39 H 10.487597 4.308064 4.508499 4.616914 3.521193 40 H 13.918757 4.511524 6.141412 4.677852 6.460508 41 H 12.965133 5.798267 6.571212 6.156884 5.546376 42 H 11.840328 4.756652 3.631760 2.540476 6.742614 43 H 6.622561 5.156265 4.672214 5.294752 5.939007 44 H 11.140000 6.907509 4.774931 5.187968 7.120481 45 H 4.583584 6.827942 6.013123 7.077795 6.645009 46 H 4.597191 5.590495 4.285543 5.829637 3.961806 47 H 2.675919 8.947406 7.748171 9.090451 8.164343 48 H 2.675821 8.060434 6.519962 8.177798 6.189111 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980617 4.816080 0.000000 39 H 3.154534 4.693009 2.392690 0.000000 40 H 4.968692 6.177944 6.022874 4.948371 0.000000 41 H 4.521357 6.287891 4.732906 2.493790 4.298143 42 H 6.245755 7.042992 4.521806 5.253120 4.320181 43 H 6.830252 5.623404 6.644939 8.319760 9.356381 44 H 7.183572 8.308021 3.707790 4.555656 6.826758 45 H 7.949678 6.654864 7.500690 9.294897 11.201932 46 H 5.632597 5.100861 4.220597 5.945022 9.441334 47 H 9.706982 8.492683 8.837095 10.725142 13.291771 48 H 7.933089 7.349424 6.311130 8.010010 11.864719 41 42 43 44 45 41 H 0.000000 42 H 6.040853 0.000000 43 H 10.464147 7.607829 0.000000 44 H 5.538018 4.166697 9.360909 0.000000 45 H 11.637442 9.366026 2.295010 10.335425 0.000000 46 H 8.426574 7.829601 4.766124 7.324003 4.295010 47 H 13.175880 11.238717 4.714296 11.498224 2.454711 48 H 10.460506 10.016679 6.315926 8.905892 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627093 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8589243590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8168097899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000610 -0.000003484 -0.000002381 2 9 0.000000400 -0.000002329 -0.000000395 3 9 -0.000000467 0.000002003 0.000000420 4 8 -0.000000408 0.000001808 0.000000570 5 7 0.000000033 -0.000000794 0.000003409 6 7 -0.000000099 -0.000000501 -0.000001580 7 7 -0.000000115 0.000000525 0.000004136 8 7 0.000000313 -0.000000770 0.000005723 9 7 -0.000000449 0.000001826 -0.000000562 10 6 -0.000000027 0.000000109 0.000000230 11 6 0.000000048 -0.000000337 -0.000001857 12 6 0.000000282 -0.000001393 0.000001487 13 6 -0.000000137 0.000000688 0.000000314 14 6 -0.000000290 0.000001209 -0.000003055 15 6 0.000000241 -0.000001268 -0.000001946 16 6 0.000000286 -0.000000521 -0.000000039 17 6 -0.000000377 0.000002467 0.000000629 18 6 0.000000405 -0.000001437 -0.000001696 19 6 -0.000000158 -0.000000179 -0.000000120 20 6 -0.000000509 0.000002921 0.000000689 21 6 0.000000456 -0.000001825 0.000004306 22 6 0.000000524 -0.000003356 -0.000002273 23 6 -0.000000081 0.000001612 0.000000569 24 6 0.000000080 -0.000000873 -0.000001634 25 6 0.000000175 0.000000715 0.000005737 26 6 0.000000207 -0.000001761 -0.000002166 27 6 -0.000000214 0.000000883 -0.000000720 28 6 0.000000076 -0.000001147 -0.000001892 29 6 -0.000000249 0.000001637 -0.000000592 30 6 -0.000000143 0.000000572 -0.000000995 31 6 -0.000000050 0.000001534 -0.000000967 32 1 0.000000170 -0.000001466 -0.000002151 33 1 0.000000312 -0.000001500 0.000001630 34 1 0.000000464 -0.000002578 0.000001116 35 1 -0.000000478 0.000002220 -0.000002766 36 1 -0.000000422 0.000001743 -0.000003112 37 1 -0.000000186 0.000000702 -0.000004538 38 1 -0.000000244 0.000001813 0.000001955 39 1 -0.000000586 0.000003467 0.000000831 40 1 0.000000244 -0.000001176 -0.000000156 41 1 -0.000000718 0.000004301 0.000001002 42 1 0.000000566 -0.000002921 0.000003861 43 1 0.000000719 -0.000004464 -0.000002370 44 1 -0.000000167 0.000001677 0.000006716 45 1 0.000000507 -0.000003118 -0.000002646 46 1 -0.000000315 0.000001682 -0.000000496 47 1 0.000000286 -0.000001873 -0.000002208 48 1 -0.000000513 0.000002958 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000001849 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 0.000000068 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= -9.37D-11 DEPred=-8.54D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-8.29711908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 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3.13385 D120 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.753055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700355 2.596311 2 9 0 -3.549645 -1.001966 1.765931 3 9 0 -6.991710 -0.957312 -1.399676 4 8 0 -0.814814 0.237142 -1.265067 5 7 0 -2.120069 2.019273 0.700890 6 7 0 1.556014 -1.052332 0.249753 7 7 0 -1.849500 2.725911 -0.421328 8 7 0 -3.659664 3.572217 0.623166 9 7 0 8.633955 0.988875 -1.670915 10 6 0 -1.514319 -0.222097 -0.134178 11 6 0 -0.878587 -1.580411 0.289259 12 6 0 -1.368029 0.817723 1.004587 13 6 0 -2.998793 -0.433059 -0.467714 14 6 0 -0.819075 -2.561705 -0.885892 15 6 0 0.489744 -1.407776 0.897996 16 6 0 -3.943009 -0.807250 0.486975 17 6 0 -3.470930 -0.246544 -1.766908 18 6 0 2.659364 -0.983887 1.074634 19 6 0 -5.286037 -0.989745 0.207554 20 6 0 -4.810030 -0.418963 -2.100397 21 6 0 -3.204801 2.529840 1.300429 22 6 0 2.418026 -1.299723 2.383123 23 6 0 -5.695246 -0.787666 -1.101107 24 6 0 3.954484 -0.573918 0.498168 25 6 0 -2.799872 3.644683 -0.422092 26 6 0 5.152625 -0.726721 1.207160 27 6 0 3.991132 -0.017078 -0.786134 28 6 0 6.358178 -0.324400 0.655399 29 6 0 5.191260 0.386745 -1.349518 30 6 0 6.380392 0.235421 -0.627527 31 6 0 7.626676 0.651819 -1.204643 32 1 0 -1.529855 -1.997165 1.062291 33 1 0 -0.314001 1.082016 1.108745 34 1 0 -1.736496 0.429522 1.952970 35 1 0 -0.160776 -2.178968 -1.666567 36 1 0 -1.815352 -2.714758 -1.307433 37 1 0 -0.436329 -3.526782 -0.545857 38 1 0 -1.013347 1.183809 -1.365629 39 1 0 -2.758283 0.035175 -2.532154 40 1 0 -5.982866 -1.277115 0.984425 41 1 0 -5.163880 -0.271735 -3.113440 42 1 0 -3.614311 2.120795 2.212614 43 1 0 3.102979 -1.306514 3.217961 44 1 0 -2.867303 4.390584 -1.200801 45 1 0 5.153020 -1.174161 2.194779 46 1 0 3.064950 0.097356 -1.336556 47 1 0 7.281082 -0.447516 1.210429 48 1 0 5.211004 0.819534 -2.343248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599528 4.266338 6.292764 0.000000 5 N 5.073859 3.507975 6.083199 2.957139 0.000000 6 N 2.560102 5.326263 8.705930 3.094874 4.811639 7 N 5.960410 4.644530 6.400438 2.824260 1.353484 8 N 7.159535 4.716054 5.975872 4.772978 2.188156 9 N 9.347888 12.814658 15.748734 9.487310 11.060571 10 C 3.850964 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106398 6.372678 2.392383 3.829940 12 C 3.663103 2.941150 6.368438 2.407167 1.449661 13 C 5.014998 2.369866 4.133616 2.419649 2.855122 14 C 3.920797 4.113510 6.398396 2.824418 5.019544 15 C 1.744963 4.151464 7.839283 3.014377 4.312150 16 C 5.234452 1.352176 3.588391 3.734435 3.370178 17 C 6.251627 3.613560 3.610532 2.746042 3.612309 18 C 2.534284 6.247400 9.963239 4.362915 5.656999 19 C 6.542915 2.333184 2.343834 4.864741 4.395557 20 C 7.400463 4.108158 2.353839 4.134005 4.585639 21 C 5.943265 3.579004 5.813043 4.189305 1.340436 22 C 1.715500 6.006885 10.147410 5.111018 5.868556 23 C 7.498075 3.587400 1.341171 4.989562 4.889580 24 C 3.981524 7.622492 11.116112 5.149080 6.608020 25 C 7.097804 5.190468 6.301232 4.032666 2.089301 26 C 4.705410 8.724534 12.423109 6.530794 7.790307 27 C 4.969009 8.021618 11.040076 4.836437 6.610956 28 C 6.079410 9.992864 13.521960 7.446834 8.796338 29 C 6.287238 9.382854 12.256988 6.008530 7.766908 30 C 6.759308 10.289091 13.447376 7.223396 8.786619 31 C 8.190312 11.682014 14.707975 8.451885 10.024970 32 H 2.775146 2.359042 6.080661 3.304544 4.075627 33 H 3.334030 3.904391 7.419085 2.568971 2.075254 34 H 3.346782 2.317682 6.385986 3.352950 2.059646 35 H 4.388137 4.965059 6.944446 2.535066 5.202780 36 H 4.787425 3.922626 5.467340 3.117144 5.151433 37 H 3.827399 4.627288 7.092545 3.850668 5.928582 38 H 5.212779 4.584440 6.350305 0.972474 2.488642 39 H 6.458883 4.491709 4.493266 2.328812 3.846626 40 H 6.949293 2.570414 2.608444 5.836262 5.086037 41 H 8.353306 5.191075 2.597685 4.752873 5.390975 42 H 5.823649 3.155210 5.824964 4.845576 2.127998 43 H 2.452358 6.816050 11.106180 6.150571 6.684066 44 H 8.043716 6.192471 6.756499 4.633349 3.130160 45 H 4.439003 8.714926 12.667343 7.041119 8.082546 46 H 4.898492 7.388288 10.112009 3.882940 5.893164 47 H 6.779919 10.859126 14.518440 8.493549 9.732745 48 H 7.108313 9.846430 12.367446 6.149158 8.028125 6 7 8 9 10 6 N 0.000000 7 N 5.130594 0.000000 8 N 6.980628 2.254749 0.000000 9 N 7.612670 10.699608 12.769868 0.000000 10 C 3.203691 2.980865 4.424126 10.335157 0.000000 11 C 2.491528 4.471243 5.864764 10.046491 1.558355 12 C 3.552029 2.430273 3.603374 10.355061 1.549004 13 C 4.652367 3.361862 4.203452 11.780934 1.536038 14 C 3.034624 5.407077 6.926124 10.128310 2.553861 15 C 1.297494 4.929508 6.487946 8.869691 2.547054 16 C 5.509590 4.206069 4.390736 12.886527 2.574251 17 C 5.475982 3.643502 4.508992 12.168144 2.548476 18 C 1.379310 6.027467 7.803333 6.864806 4.411483 19 C 6.842467 5.100135 4.861000 14.184843 3.864185 20 C 6.815488 4.634031 4.966956 13.524319 3.842718 21 C 6.049895 2.199939 1.323682 12.302830 3.533976 22 C 2.314203 6.502496 7.985709 7.765996 4.791807 23 C 7.380762 5.253293 5.111291 14.450149 4.328392 24 C 2.458302 6.739479 8.670715 5.389313 5.516470 25 C 6.441045 1.321873 1.355381 11.804460 4.085037 26 C 3.736076 7.975112 9.822339 4.831795 6.819236 27 C 2.841586 6.462976 8.567604 4.832245 5.547708 28 C 4.873932 8.822116 10.749038 3.509357 7.912655 29 C 4.224171 7.477001 9.611324 3.509702 6.841968 30 C 5.069769 8.600941 10.653692 2.595168 7.923331 31 C 6.470883 9.732079 11.800469 1.160012 9.244858 32 H 3.327989 4.960922 5.978874 10.940287 2.140712 33 H 2.964838 2.720528 4.198850 9.370225 2.164794 34 H 3.992174 3.305066 3.917076 10.999621 2.197762 35 H 2.808729 5.334815 7.110642 9.347863 2.830131 36 H 4.068734 5.512461 6.830428 11.092206 2.771373 37 H 3.274955 6.411610 7.883672 10.194458 3.500355 38 H 3.769801 1.992219 4.082008 9.654100 1.934946 39 H 5.247364 3.538578 4.824852 11.464482 2.713655 40 H 7.577927 5.923266 5.389230 15.027875 4.725701 41 H 7.554956 5.217131 5.567841 13.930192 4.711450 42 H 6.376035 3.227750 2.152911 12.898956 3.925118 43 H 3.356780 7.350641 8.733172 7.730564 5.807946 44 H 7.162064 2.101104 2.150446 12.002982 4.923929 45 H 4.091018 8.431481 10.132199 5.633757 7.126281 46 H 2.472862 5.647900 7.818926 5.649816 4.745258 47 H 5.836532 9.803101 11.670605 3.492224 8.900441 48 H 4.856592 7.561665 9.750160 3.492464 7.155065 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075252 0.000000 15 C 1.507546 2.900953 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836905 4.492089 17 C 3.567530 3.638137 1.394850 3.628843 4.912954 18 C 3.672840 4.412551 5.890415 4.293333 2.217687 19 C 4.447604 4.387823 2.448954 4.860086 5.831904 20 C 4.745067 4.797675 2.438531 4.689786 6.168932 21 C 4.829897 2.528359 3.456522 6.032871 5.414466 22 C 3.915445 4.551720 6.182257 4.770522 2.436298 23 C 5.075605 5.073069 2.792453 5.193321 6.529552 24 C 4.941178 5.524696 7.021454 5.352923 3.586028 25 C 5.612394 3.475239 4.082846 6.531303 6.171835 26 C 6.160102 6.704124 8.326888 6.588569 4.722487 27 C 5.226341 5.711758 7.009527 5.442717 4.126748 28 C 7.354073 7.817970 9.424759 7.674247 5.972527 29 C 6.587741 6.982251 8.278080 6.710621 5.511431 30 C 7.538602 7.939830 9.404335 7.728065 6.302940 31 C 8.919310 9.263527 10.706101 9.042071 7.720027 32 H 1.093349 2.820127 2.635360 2.149263 2.110249 33 H 2.842329 1.091639 3.462483 4.184541 2.624783 34 H 2.746593 1.088989 2.863067 4.224717 3.073235 35 H 2.167667 4.191979 3.541156 1.090550 2.755885 36 H 2.171105 4.245463 2.704036 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092471 2.726263 38 H 3.224551 2.424406 2.713394 3.781106 3.754943 39 H 3.755495 3.879912 2.130492 3.635174 4.939404 40 H 5.160321 5.068084 3.424301 5.640301 6.474506 41 H 5.626253 5.705571 3.422498 5.392890 7.024647 42 H 4.988227 2.864107 3.753025 6.272153 5.569767 43 H 4.950271 5.422299 7.181834 5.813744 3.495924 44 H 6.467461 4.458351 4.880804 7.254567 7.021089 45 H 6.338480 6.921578 8.607564 6.861613 4.845861 46 H 4.583630 5.064700 6.148594 4.728568 3.726973 47 H 8.289282 8.743587 10.415958 8.630000 6.866002 48 H 7.054995 7.381848 8.513952 7.065304 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630827 6.796951 0.000000 19 C 1.383873 2.783068 7.992576 0.000000 20 C 2.756263 1.390731 8.135835 2.424668 0.000000 21 C 3.513237 4.145804 6.840007 4.232422 4.778893 22 C 6.655874 7.280917 1.367531 8.011353 8.551168 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900946 7.770104 1.475710 9.254436 9.142934 25 C 4.685389 4.171390 7.312120 5.296734 4.834321 26 C 9.124457 9.134624 2.509990 10.489713 10.501864 27 C 8.074389 7.529737 2.484105 9.380797 8.907819 28 C 10.313872 10.123487 3.780463 11.671803 11.503574 29 C 9.393252 8.695332 3.763727 10.681430 10.061748 30 C 10.435606 9.928697 4.269674 11.760271 11.305888 31 C 11.783380 11.148096 5.704806 13.093020 12.514815 32 H 2.751399 3.851859 4.310040 3.981756 4.822123 33 H 4.138312 4.472209 3.620776 5.461271 5.724143 34 H 2.923602 4.159666 4.700296 4.202385 5.157162 35 H 4.563402 3.834247 4.110425 5.585238 4.990129 36 H 3.374227 3.007348 5.356607 4.161312 3.855848 37 H 4.556248 4.632465 4.321531 5.524840 5.586090 38 H 3.997421 2.871697 4.913512 5.045307 4.186115 39 H 3.350879 1.082974 6.587739 3.866006 2.145302 40 H 2.151569 3.865455 8.647674 1.082442 3.410000 41 H 3.839308 2.163299 8.902262 3.399921 1.083116 42 H 3.414575 4.632651 7.091759 4.060837 5.146084 43 H 7.573208 8.317977 2.212405 8.918435 9.575405 44 H 5.569849 4.710393 8.037822 6.064790 5.264523 45 H 9.262233 9.535615 2.740301 10.628122 10.875717 46 H 7.297607 6.559055 2.673466 8.561837 7.928767 47 H 11.253133 11.158435 4.654719 12.618726 12.536242 48 H 9.718669 8.766109 4.630886 10.952988 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793281 8.844617 0.000000 24 C 7.844253 2.537824 9.783693 0.000000 25 C 2.091393 7.716401 5.337600 8.016533 0.000000 26 C 8.969976 3.031379 11.090903 1.400558 9.219861 27 C 7.913406 3.763513 9.722085 1.400302 7.723908 28 C 10.000666 4.411472 12.189543 2.421720 10.039148 29 C 9.061397 4.946475 10.952487 2.422072 8.679427 30 C 10.042774 5.207786 12.128150 2.794146 9.795025 31 C 11.274894 6.618959 13.399867 4.229302 10.875776 32 H 4.832798 4.220993 4.847026 5.694017 5.970493 33 H 3.238775 3.841965 6.110398 4.618970 3.884621 34 H 2.644441 4.520550 5.145934 5.959076 4.136297 35 H 6.343661 4.880910 5.734617 4.919108 6.513713 36 H 6.019745 5.791719 4.337031 6.413610 6.495814 37 H 6.910564 4.656829 5.955440 5.393388 7.551925 38 H 3.704341 5.656448 5.086931 5.589516 3.183997 39 H 4.594717 7.261960 3.369083 7.390201 4.181224 40 H 4.723390 8.516563 2.161418 9.974059 6.027756 41 H 5.582925 9.420948 2.144300 9.812216 5.307562 42 H 1.080323 6.936722 4.875468 8.215075 3.150750 43 H 7.627754 1.079889 9.814903 2.942623 8.521032 44 H 3.135670 8.553292 5.900973 8.606367 1.080418 45 H 9.185459 2.744346 11.344476 2.162237 9.660112 46 H 7.223604 4.025712 8.807937 2.146646 6.914905 47 H 10.900756 5.074523 13.184991 3.404342 11.001674 48 H 9.328843 5.884774 11.093796 3.405026 8.708986 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803716 6.149692 8.073708 7.528163 8.391182 33 H 5.758925 4.830398 6.833850 6.069132 6.967515 34 H 7.025177 6.364578 8.232608 7.674767 8.519419 35 H 6.212855 4.763116 7.164336 5.943710 7.049522 36 H 7.669953 6.423744 8.739171 7.662487 8.737050 37 H 6.492290 5.654924 7.606812 6.901545 7.786433 38 H 6.948999 5.179069 7.790933 6.255615 7.490769 39 H 8.783246 6.971794 9.664349 8.044716 9.337188 40 H 11.151310 10.207997 12.382136 11.535893 12.559312 41 H 11.193966 9.449626 12.122901 10.524919 11.819779 42 H 9.272457 8.450193 10.385299 9.655765 10.560073 43 H 2.929255 4.299330 4.257652 5.299992 5.282687 44 H 9.813477 8.163183 10.525495 8.999626 10.154501 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281979 3.310864 0.000000 34 H 9.883770 2.593226 1.778188 0.000000 35 H 8.298863 3.058447 4.284841 4.731613 0.000000 36 H 10.024784 2.492397 4.744204 4.530226 1.775857 37 H 9.105315 2.474200 4.898336 4.856636 1.774408 38 H 8.657882 4.034870 2.573320 3.479223 3.482199 39 H 10.487607 4.308071 4.508496 4.616913 3.521180 40 H 13.918780 4.511524 6.141416 4.677858 6.460483 41 H 12.965136 5.798274 6.571211 6.156885 5.546352 42 H 11.840411 4.756658 3.631754 2.540475 6.742620 43 H 6.622562 5.156264 4.672218 5.294765 5.939014 44 H 11.140106 6.907510 4.774932 5.187968 7.120481 45 H 4.583584 6.827934 6.013163 7.077831 6.645003 46 H 4.597191 5.590503 4.285600 5.829682 3.961801 47 H 2.675920 8.947399 7.748231 9.090504 8.164330 48 H 2.675821 8.060439 6.520033 8.177857 6.189098 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980631 4.816082 0.000000 39 H 3.154551 4.693015 2.392684 0.000000 40 H 4.968663 6.177932 6.022875 4.948371 0.000000 41 H 4.521356 6.287889 4.732903 2.493789 4.298143 42 H 6.245764 7.043001 4.521812 5.253134 4.320220 43 H 6.830250 5.623399 6.644934 8.319756 9.356395 44 H 7.183583 8.308025 3.707793 4.555653 6.826769 45 H 7.949663 6.654828 7.500708 9.294896 11.201943 46 H 5.632600 5.100837 4.220632 5.945029 9.441351 47 H 9.706962 8.492635 8.837129 10.725146 13.291788 48 H 7.933083 7.349385 6.311179 8.010021 11.864741 41 42 43 44 45 41 H 0.000000 42 H 6.040879 0.000000 43 H 10.464146 7.607835 0.000000 44 H 5.538021 4.166697 9.360910 0.000000 45 H 11.637439 9.366064 2.295014 10.335470 0.000000 46 H 8.426576 7.829652 4.766122 7.324061 4.295010 47 H 13.175880 11.238780 4.714298 11.498302 2.454710 48 H 10.460510 10.016753 6.315924 8.905988 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627089 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8567850232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8146705206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2397 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3051 365. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000510 -0.000003592 -0.000002285 2 9 0.000000381 -0.000002301 -0.000000405 3 9 -0.000000329 0.000002062 0.000000502 4 8 -0.000000286 0.000001700 0.000000657 5 7 0.000000259 -0.000001063 0.000003200 6 7 0.000000090 -0.000000408 -0.000001569 7 7 0.000000007 0.000000638 0.000004358 8 7 0.000000303 -0.000000770 0.000005715 9 7 -0.000000473 0.000001974 -0.000000581 10 6 -0.000000026 0.000000212 0.000000162 11 6 0.000000005 -0.000000338 -0.000001729 12 6 0.000000280 -0.000001283 0.000001495 13 6 -0.000000132 0.000000684 0.000000269 14 6 -0.000000268 0.000001160 -0.000003163 15 6 0.000000259 -0.000001249 -0.000001996 16 6 0.000000160 -0.000000533 0.000000055 17 6 -0.000000457 0.000002450 0.000000537 18 6 0.000000214 -0.000001565 -0.000001890 19 6 -0.000000015 -0.000000135 0.000000012 20 6 -0.000000466 0.000002909 0.000000688 21 6 0.000000414 -0.000001697 0.000004351 22 6 0.000000582 -0.000003316 -0.000002257 23 6 -0.000000323 0.000001609 0.000000462 24 6 0.000000068 -0.000000815 -0.000001623 25 6 -0.000000017 0.000000625 0.000005657 26 6 0.000000258 -0.000001803 -0.000002132 27 6 -0.000000180 0.000000896 -0.000000823 28 6 0.000000139 -0.000001120 -0.000001736 29 6 -0.000000434 0.000001583 -0.000000607 30 6 -0.000000234 0.000000603 -0.000001038 31 6 0.000000037 0.000001408 -0.000000906 32 1 0.000000174 -0.000001405 -0.000002188 33 1 0.000000319 -0.000001511 0.000001682 34 1 0.000000464 -0.000002639 0.000001096 35 1 -0.000000442 0.000002218 -0.000002774 36 1 -0.000000383 0.000001780 -0.000003092 37 1 -0.000000222 0.000000711 -0.000004527 38 1 -0.000000271 0.000001817 0.000001978 39 1 -0.000000588 0.000003408 0.000000820 40 1 0.000000202 -0.000001164 -0.000000163 41 1 -0.000000747 0.000004289 0.000000981 42 1 0.000000549 -0.000002926 0.000003857 43 1 0.000000745 -0.000004432 -0.000002372 44 1 -0.000000141 0.000001679 0.000006722 45 1 0.000000502 -0.000003153 -0.000002665 46 1 -0.000000284 0.000001668 -0.000000477 47 1 0.000000303 -0.000001862 -0.000002218 48 1 -0.000000510 0.000002997 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006722 RMS 0.000001849 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 0.000000043 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= 8.19D-12 DEPred=-1.75D-11 R=-4.67D-01 Trust test=-4.67D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.41539631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 -0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 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2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 -0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 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-0.00670 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D86 -3.12337 0.00000 0.00000 0.00000 0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92621 -0.00000 0.00000 -0.00000 -0.00000 -2.92621 D90 0.21700 -0.00000 0.00000 -0.00000 -0.00000 0.21700 D91 0.23001 0.00000 0.00000 -0.00000 -0.00000 0.23001 D92 -2.90996 0.00000 0.00000 0.00000 0.00000 -2.90996 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 0.00000 0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13069 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00929 D104 -3.11928 -0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.814972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700390 2.596307 2 9 0 -3.549645 -1.001943 1.765939 3 9 0 -6.991715 -0.957286 -1.399662 4 8 0 -0.814811 0.237122 -1.265074 5 7 0 -2.120046 2.019268 0.700880 6 7 0 1.556008 -1.052344 0.249753 7 7 0 -1.849467 2.725906 -0.421335 8 7 0 -3.659633 3.572219 0.623148 9 7 0 8.633930 0.988939 -1.670902 10 6 0 -1.514316 -0.222109 -0.134181 11 6 0 -0.878592 -1.580425 0.289260 12 6 0 -1.368015 0.817714 1.004580 13 6 0 -2.998792 -0.433061 -0.467713 14 6 0 -0.819086 -2.561723 -0.885889 15 6 0 0.489740 -1.407796 0.897995 16 6 0 -3.943010 -0.807235 0.486982 17 6 0 -3.470930 -0.246555 -1.766908 18 6 0 2.659360 -0.983904 1.074633 19 6 0 -5.286040 -0.989719 0.207566 20 6 0 -4.810032 -0.418965 -2.100393 21 6 0 -3.204780 2.529841 1.300414 22 6 0 2.418024 -1.299753 2.383120 23 6 0 -5.695250 -0.787650 -1.101097 24 6 0 3.954475 -0.573922 0.498169 25 6 0 -2.799834 3.644682 -0.422106 26 6 0 5.152619 -0.726722 1.207158 27 6 0 3.991118 -0.017069 -0.786128 28 6 0 6.358168 -0.324386 0.655400 29 6 0 5.191242 0.386770 -1.349509 30 6 0 6.380376 0.235449 -0.627521 31 6 0 7.626655 0.651866 -1.204632 32 1 0 -1.529863 -1.997173 1.062293 33 1 0 -0.313985 1.082000 1.108736 34 1 0 -1.736483 0.429519 1.952965 35 1 0 -0.160784 -2.178992 -1.666565 36 1 0 -1.815364 -2.714770 -1.307431 37 1 0 -0.436348 -3.526802 -0.545851 38 1 0 -1.013335 1.183790 -1.365637 39 1 0 -2.758281 0.035149 -2.532157 40 1 0 -5.982871 -1.277075 0.984441 41 1 0 -5.163882 -0.271745 -3.113436 42 1 0 -3.614297 2.120797 2.212596 43 1 0 3.102979 -1.306548 3.217957 44 1 0 -2.867257 4.390584 -1.200814 45 1 0 5.153019 -1.174173 2.194772 46 1 0 3.064935 0.097363 -1.336547 47 1 0 7.281073 -0.447498 1.210428 48 1 0 5.210981 0.819570 -2.343235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755885 4.676630 0.000000 4 O 4.599536 4.266338 6.292764 0.000000 5 N 5.073870 3.507966 6.083199 2.957138 0.000000 6 N 2.560102 5.326261 8.705928 3.094867 4.811621 7 N 5.960420 4.644528 6.400449 2.824262 1.353483 8 N 7.159548 4.716040 5.975864 4.772973 2.188156 9 N 9.347888 12.814640 15.748719 9.487288 11.060513 10 C 3.850970 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106404 6.372679 2.392384 3.829939 12 C 3.663114 2.941144 6.368438 2.407167 1.449661 13 C 5.015002 2.369867 4.133616 2.419649 2.855123 14 C 3.920792 4.113521 6.398401 2.824417 5.019544 15 C 1.744963 4.151467 7.839283 3.014378 4.312147 16 C 5.234457 1.352176 3.588390 3.734435 3.370173 17 C 6.251630 3.613560 3.610532 2.746042 3.612315 18 C 2.534284 6.247397 9.963237 4.362911 5.656983 19 C 6.542919 2.333184 2.343834 4.864741 4.395553 20 C 7.400464 4.108158 2.353839 4.134005 4.585644 21 C 5.943279 3.578987 5.813032 4.189300 1.340436 22 C 1.715501 6.006886 10.147410 5.111020 5.868553 23 C 7.498078 3.587400 1.341171 4.989562 4.889580 24 C 3.981524 7.622485 11.116106 5.149069 6.607991 25 C 7.097815 5.190461 6.301238 4.032665 2.089301 26 C 4.705411 8.724528 12.423105 6.530784 7.790279 27 C 4.969008 8.021604 11.040066 4.836419 6.610914 28 C 6.079411 9.992855 13.521954 7.446820 8.796300 29 C 6.287237 9.382838 12.256975 6.008510 7.766858 30 C 6.759308 10.289077 13.447366 7.223378 8.786572 31 C 8.190312 11.681998 14.707963 8.451864 10.024917 32 H 2.775147 2.359051 6.080660 3.304544 4.075628 33 H 3.334043 3.904386 7.419086 2.568973 2.075254 34 H 3.346793 2.317675 6.385984 3.352949 2.059646 35 H 4.388131 4.965069 6.944453 2.535065 5.202778 36 H 4.787421 3.922641 5.467346 3.117140 5.151433 37 H 3.827390 4.627300 7.092549 3.850667 5.928582 38 H 5.212786 4.584438 6.350307 0.972474 2.488640 39 H 6.458884 4.491709 4.493266 2.328813 3.846635 40 H 6.949298 2.570413 2.608444 5.836262 5.086030 41 H 8.353307 5.191075 2.597685 4.752874 5.390982 42 H 5.823663 3.155185 5.824943 4.845570 2.127998 43 H 2.452358 6.816050 11.106180 6.150573 6.684064 44 H 8.043726 6.192466 6.756509 4.633348 3.130160 45 H 4.439005 8.714925 12.667342 7.041113 8.082528 46 H 4.898491 7.388272 10.111997 3.882920 5.893120 47 H 6.779920 10.859119 14.518435 8.493536 9.732709 48 H 7.108312 9.846410 12.367431 6.149134 8.028068 6 7 8 9 10 6 N 0.000000 7 N 5.130575 0.000000 8 N 6.980610 2.254748 0.000000 9 N 7.612670 10.699537 12.769796 0.000000 10 C 3.203683 2.980868 4.424122 10.335136 0.000000 11 C 2.491527 4.471245 5.864761 10.046490 1.558355 12 C 3.552013 2.430273 3.603373 10.355020 1.549004 13 C 4.652362 3.361871 4.203447 11.780915 1.536038 14 C 3.034630 5.407080 6.926121 10.128325 2.553861 15 C 1.297494 4.929505 6.487942 8.869690 2.547054 16 C 5.509587 4.206072 4.390724 12.886509 2.574251 17 C 5.475977 3.643519 4.508992 12.168126 2.548477 18 C 1.379310 6.027448 7.803317 6.864806 4.411477 19 C 6.842465 5.100139 4.860987 14.184827 3.864185 20 C 6.815483 4.634047 4.966955 13.524303 3.842719 21 C 6.049879 2.199939 1.323682 12.302770 3.533972 22 C 2.314203 6.502490 7.985708 7.765996 4.791807 23 C 7.380759 5.253304 5.111283 14.450133 4.328392 24 C 2.458301 6.739444 8.670684 5.389313 5.516459 25 C 6.441026 1.321873 1.355381 11.804382 4.085038 26 C 3.736077 7.975077 9.822309 4.831796 6.819226 27 C 2.841585 6.462926 8.567557 4.832244 5.547691 28 C 4.873932 8.822070 10.748996 3.509358 7.912641 29 C 4.224170 7.476941 9.611266 3.509702 6.841948 30 C 5.069768 8.600884 10.653637 2.595168 7.923313 31 C 6.470883 9.732014 11.800404 1.160012 9.244839 32 H 3.327990 4.960925 5.978871 10.940288 2.140712 33 H 2.964819 2.720524 4.198851 9.370178 2.164795 34 H 3.992160 3.305066 3.917076 10.999583 2.197761 35 H 2.808733 5.334817 7.110637 9.347877 2.830131 36 H 4.068737 5.512466 6.830424 11.092219 2.771372 37 H 3.274967 6.411612 7.883669 10.194488 3.500355 38 H 3.769788 1.992221 4.082003 9.654060 1.934946 39 H 5.247357 3.538599 4.824857 11.464464 2.713654 40 H 7.577926 5.923267 5.389214 15.027859 4.725702 41 H 7.554952 5.217151 5.567844 13.930178 4.711450 42 H 6.376020 3.227751 2.152911 12.898904 3.925111 43 H 3.356780 7.350636 8.733173 7.730564 5.807946 44 H 7.162045 2.101104 2.150446 12.002894 4.923931 45 H 4.091018 8.431455 10.132180 5.633758 7.126275 46 H 2.472860 5.647849 7.818877 5.649815 4.745238 47 H 5.836532 9.803056 11.670565 3.492225 8.900429 48 H 4.856591 7.561597 9.750092 3.492463 7.155042 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532143 3.910984 3.075254 0.000000 15 C 1.507546 2.900950 3.871062 2.495359 0.000000 16 C 3.166634 3.088521 1.393913 3.836913 4.492090 17 C 3.567527 3.638140 1.394850 3.628839 4.912952 18 C 3.672840 4.412537 5.890410 4.293337 2.217687 19 C 4.447607 4.387820 2.448954 4.860095 5.831906 20 C 4.745065 4.797677 2.438531 4.689784 6.168930 21 C 4.829893 2.528359 3.456514 6.032866 5.414462 22 C 3.915445 4.551718 6.182257 4.770521 2.436298 23 C 5.075606 5.073069 2.792453 5.193325 6.529552 24 C 4.941178 5.524673 7.021445 5.352930 3.586028 25 C 5.612394 3.475239 4.082849 6.531304 6.171832 26 C 6.160102 6.704103 8.326880 6.588576 4.722487 27 C 5.226339 5.711725 7.009513 5.442727 4.126747 28 C 7.354073 7.817943 9.424749 7.674257 5.972527 29 C 6.587739 6.982213 8.278063 6.710633 5.511430 30 C 7.538601 7.939795 9.404320 7.728077 6.302939 31 C 8.919309 9.263489 10.706084 9.042085 7.720026 32 H 1.093349 2.820127 2.635359 2.149264 2.110250 33 H 2.842328 1.091639 3.462483 4.184540 2.624780 34 H 2.746591 1.088989 2.863066 4.224717 3.073232 35 H 2.167667 4.191977 3.541160 1.090550 2.755883 36 H 2.171105 4.245463 2.704038 1.092561 3.447548 37 H 2.163648 4.706024 4.017892 1.092471 2.726264 38 H 3.224550 2.424404 2.713395 3.781105 3.754941 39 H 3.755490 3.879917 2.130492 3.635165 4.939400 40 H 5.160325 5.068080 3.424301 5.640313 6.474508 41 H 5.626250 5.705575 3.422498 5.392886 7.024645 42 H 4.988221 2.864107 3.753012 6.272146 5.569764 43 H 4.950271 5.422298 7.181834 5.813743 3.495924 44 H 6.467462 4.458350 4.880809 7.254568 7.021086 45 H 6.338482 6.921565 8.607560 6.861618 4.845862 46 H 4.583626 5.064665 6.148577 4.728578 3.726971 47 H 8.289283 8.743561 10.415949 8.630010 6.866002 48 H 7.054992 7.381806 8.513932 7.065317 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630824 6.796947 0.000000 19 C 1.383873 2.783068 7.992573 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513222 4.145802 6.839993 4.232406 4.778888 22 C 6.655875 7.280916 1.367531 8.011353 8.551167 23 C 2.364894 2.384049 8.635497 1.385959 1.384967 24 C 7.900939 7.770096 1.475710 9.254430 9.142927 25 C 4.685387 4.171401 7.312102 5.296733 4.834333 26 C 9.124451 9.134617 2.509990 10.489708 10.501858 27 C 8.074376 7.529724 2.484105 9.380786 8.907808 28 C 10.313863 10.123477 3.780463 11.671796 11.503566 29 C 9.393236 8.695317 3.763726 10.681416 10.061735 30 C 10.435593 9.928683 4.269673 11.760258 11.305876 31 C 11.783364 11.148081 5.704806 13.093006 12.514801 32 H 2.751402 3.851855 4.310041 3.981758 4.822119 33 H 4.138309 4.472213 3.620759 5.461269 5.724145 34 H 2.923598 4.159667 4.700283 4.202381 5.157163 35 H 4.563410 3.834247 4.110427 5.585248 4.990131 36 H 3.374238 3.007341 5.356610 4.161323 3.855845 37 H 4.556256 4.632460 4.321539 5.524848 5.586087 38 H 3.997420 2.871703 4.913501 5.045307 4.186119 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647672 1.082442 3.410000 41 H 3.839308 2.163299 8.902258 3.399921 1.083116 42 H 3.414552 4.632641 7.091749 4.060811 5.146071 43 H 7.573209 8.317976 2.212405 8.918435 9.575405 44 H 5.569849 4.710408 8.037802 6.064793 5.264540 45 H 9.262231 9.535611 2.740301 10.628122 10.875714 46 H 7.297591 6.559041 2.673465 8.561823 7.928755 47 H 11.253125 11.158426 4.654719 12.618719 12.536234 48 H 9.718650 8.766091 4.630886 10.952971 10.100180 21 22 23 24 25 21 C 0.000000 22 C 6.888684 0.000000 23 C 4.793270 8.844616 0.000000 24 C 7.844226 2.537824 9.783687 0.000000 25 C 2.091393 7.716397 5.337605 8.016497 0.000000 26 C 8.969950 3.031379 11.090898 1.400558 9.219826 27 C 7.913364 3.763513 9.722074 1.400302 7.723857 28 C 10.000631 4.411472 12.189536 2.421720 10.039100 29 C 9.061347 4.946475 10.952473 2.422072 8.679364 30 C 10.042727 5.207786 12.128139 2.794146 9.794964 31 C 11.274840 6.618959 13.399854 4.229302 10.875706 32 H 4.832795 4.220994 4.847025 5.694018 5.970494 33 H 3.238777 3.841962 6.110398 4.618942 3.884619 34 H 2.644441 4.520547 5.145933 5.959055 4.136297 35 H 6.343657 4.880907 5.734624 4.919114 6.513713 36 H 6.019740 5.791719 4.337036 6.413615 6.495815 37 H 6.910559 4.656829 5.955444 5.393404 7.551925 38 H 3.704336 5.656447 5.086933 5.589496 3.183995 39 H 4.594719 7.261959 3.369083 7.390192 4.181241 40 H 4.723371 8.516564 2.161418 9.974053 6.027751 41 H 5.582924 9.420946 2.144300 9.812209 5.307578 42 H 1.080323 6.936724 4.875447 8.215053 3.150750 43 H 7.627756 1.079889 9.814902 2.942623 8.521029 44 H 3.135670 8.553287 5.900983 8.606329 1.080418 45 H 9.185444 2.744347 11.344474 2.162237 9.660087 46 H 7.223561 4.025711 8.807924 2.146646 6.914853 47 H 10.900722 5.074523 13.184984 3.404342 11.001627 48 H 9.328785 5.884774 11.093779 3.405026 8.708913 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803719 6.149691 8.073711 7.528162 8.391183 33 H 5.758899 4.830359 6.833817 6.069088 6.967475 34 H 7.025159 6.364548 8.232583 7.674733 8.519388 35 H 6.212859 4.763126 7.164343 5.943722 7.049532 36 H 7.669959 6.423751 8.739180 7.662496 8.737060 37 H 6.492306 5.654945 7.606834 6.901570 7.786458 38 H 6.948980 5.179038 7.790907 6.255579 7.490736 39 H 8.783238 6.971781 9.664338 8.044700 9.337173 40 H 11.151306 10.207986 12.382129 11.535878 12.559300 41 H 11.193960 9.449616 12.122893 10.524907 11.819768 42 H 9.272437 8.450157 10.385270 9.655721 10.560033 43 H 2.929255 4.299330 4.257651 5.299991 5.282687 44 H 9.813438 8.163129 10.525442 8.999557 10.154434 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281935 3.310864 0.000000 34 H 9.883735 2.593226 1.778188 0.000000 35 H 8.298876 3.058448 4.284838 4.731612 0.000000 36 H 10.024795 2.492398 4.744203 4.530226 1.775857 37 H 9.105343 2.474201 4.898335 4.856635 1.774409 38 H 8.657846 4.034870 2.573320 3.479222 3.482198 39 H 10.487591 4.308064 4.508501 4.616916 3.521174 40 H 13.918766 4.511528 6.141413 4.677853 6.460494 41 H 12.965124 5.798269 6.571215 6.156886 5.546352 42 H 11.840364 4.756653 3.631758 2.540476 6.742613 43 H 6.622562 5.156265 4.672217 5.294764 5.939011 44 H 11.140028 6.907512 4.774930 5.187968 7.120482 45 H 4.583585 6.827938 6.013145 7.077820 6.645004 46 H 4.597191 5.590499 4.285560 5.829651 3.961813 47 H 2.675920 8.947403 7.748201 9.090481 8.164336 48 H 2.675822 8.060437 6.519986 8.177819 6.189113 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980629 4.816081 0.000000 39 H 3.154537 4.693004 2.392693 0.000000 40 H 4.968678 6.177944 6.022874 4.948371 0.000000 41 H 4.521349 6.287883 4.732909 2.493790 4.298143 42 H 6.245755 7.042994 4.521807 5.253130 4.320190 43 H 6.830250 5.623398 6.644934 8.319755 9.356395 44 H 7.183586 8.308026 3.707792 4.555674 6.826767 45 H 7.949668 6.654840 7.500695 9.294890 11.201943 46 H 5.632606 5.100858 4.220599 5.945014 9.441337 47 H 9.706971 8.492656 8.837105 10.725135 13.291782 48 H 7.933093 7.349412 6.311138 8.010003 11.864724 41 42 43 44 45 41 H 0.000000 42 H 6.040868 0.000000 43 H 10.464145 7.607841 0.000000 44 H 5.538044 4.166698 9.360906 0.000000 45 H 11.637435 9.366054 2.295015 10.335441 0.000000 46 H 8.426565 7.829613 4.766122 7.324006 4.295010 47 H 13.175872 11.238753 4.714298 11.498249 2.454711 48 H 10.460495 10.016702 6.315924 8.905908 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833825 0.0627092 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8579075253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8157929910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3353. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3366 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3353. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 816 242. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000609 -0.000003460 -0.000002425 2 9 0.000000420 -0.000002310 -0.000000277 3 9 -0.000000378 0.000002040 0.000000484 4 8 -0.000000354 0.000001680 0.000000606 5 7 0.000000010 -0.000000743 0.000003553 6 7 -0.000000054 -0.000000543 -0.000001716 7 7 0.000000064 0.000000545 0.000004026 8 7 0.000000324 -0.000000918 0.000005915 9 7 -0.000000323 0.000001873 -0.000000607 10 6 0.000000008 0.000000123 0.000000229 11 6 0.000000051 -0.000000388 -0.000001881 12 6 0.000000314 -0.000001445 0.000001544 13 6 -0.000000069 0.000000709 0.000000254 14 6 -0.000000287 0.000001189 -0.000003111 15 6 0.000000116 -0.000001240 -0.000001819 16 6 0.000000101 -0.000000581 -0.000000173 17 6 -0.000000412 0.000002466 0.000000651 18 6 0.000000292 -0.000001487 -0.000001735 19 6 -0.000000049 -0.000000186 -0.000000024 20 6 -0.000000512 0.000002932 0.000000714 21 6 0.000000345 -0.000001652 0.000004238 22 6 0.000000521 -0.000003329 -0.000002154 23 6 -0.000000195 0.000001589 0.000000482 24 6 0.000000183 -0.000000834 -0.000001573 25 6 0.000000024 0.000000688 0.000005730 26 6 0.000000250 -0.000001775 -0.000002096 27 6 -0.000000150 0.000000918 -0.000000849 28 6 0.000000123 -0.000001094 -0.000001937 29 6 -0.000000157 0.000001635 -0.000000560 30 6 -0.000000119 0.000000617 -0.000001110 31 6 -0.000000402 0.000001403 -0.000000798 32 1 0.000000218 -0.000001441 -0.000002197 33 1 0.000000302 -0.000001502 0.000001629 34 1 0.000000494 -0.000002577 0.000001123 35 1 -0.000000474 0.000002207 -0.000002750 36 1 -0.000000386 0.000001762 -0.000003107 37 1 -0.000000215 0.000000710 -0.000004529 38 1 -0.000000265 0.000001869 0.000001922 39 1 -0.000000591 0.000003506 0.000000833 40 1 0.000000232 -0.000001205 -0.000000185 41 1 -0.000000732 0.000004309 0.000000989 42 1 0.000000631 -0.000002872 0.000003743 43 1 0.000000731 -0.000004459 -0.000002379 44 1 -0.000000149 0.000001664 0.000006693 45 1 0.000000493 -0.000003128 -0.000002678 46 1 -0.000000345 0.000001697 -0.000000483 47 1 0.000000287 -0.000001897 -0.000002220 48 1 -0.000000527 0.000002938 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006693 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000060 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= -4.82D-11 DEPred=-7.81D-12 R= 6.17D+00 Trust test= 6.17D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.01694744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 -0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 -0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 -0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 -0.00000 0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 -0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84359 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 0.00000 0.00000 -0.00000 -0.00000 1.35526 D8 3.03749 0.00000 0.00000 0.00001 0.00001 3.03750 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 0.00000 0.00000 0.00001 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-0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.028785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700325 2.596317 2 9 0 -3.549649 -1.001975 1.765927 3 9 0 -6.991702 -0.957340 -1.399693 4 8 0 -0.814816 0.237158 -1.265060 5 7 0 -2.120087 2.019277 0.700898 6 7 0 1.556018 -1.052323 0.249754 7 7 0 -1.849519 2.725919 -0.421317 8 7 0 -3.659685 3.572217 0.623178 9 7 0 8.633972 0.988825 -1.670930 10 6 0 -1.514322 -0.222088 -0.134174 11 6 0 -0.878584 -1.580399 0.289262 12 6 0 -1.368041 0.817730 1.004594 13 6 0 -2.998793 -0.433058 -0.467716 14 6 0 -0.819067 -2.561692 -0.885890 15 6 0 0.489747 -1.407759 0.897999 16 6 0 -3.943009 -0.807258 0.486969 17 6 0 -3.470927 -0.246542 -1.766911 18 6 0 2.659368 -0.983873 1.074636 19 6 0 -5.286036 -0.989763 0.207544 20 6 0 -4.810024 -0.418971 -2.100405 21 6 0 -3.204821 2.529839 1.300438 22 6 0 2.418027 -1.299698 2.383128 23 6 0 -5.695242 -0.787684 -1.101118 24 6 0 3.954489 -0.573915 0.498168 25 6 0 -2.799893 3.644689 -0.422080 26 6 0 5.152631 -0.726730 1.207156 27 6 0 3.991139 -0.017073 -0.786133 28 6 0 6.358187 -0.324423 0.655391 29 6 0 5.191270 0.386738 -1.349521 30 6 0 6.380403 0.235399 -0.627535 31 6 0 7.626689 0.651782 -1.204654 32 1 0 -1.529850 -1.997157 1.062294 33 1 0 -0.314015 1.082030 1.108756 34 1 0 -1.736508 0.429525 1.952975 35 1 0 -0.160773 -2.178950 -1.666567 36 1 0 -1.815344 -2.714752 -1.307429 37 1 0 -0.436314 -3.526767 -0.545857 38 1 0 -1.013354 1.183824 -1.365620 39 1 0 -2.758279 0.035184 -2.532153 40 1 0 -5.982865 -1.277141 0.984412 41 1 0 -5.163872 -0.271743 -3.113448 42 1 0 -3.614331 2.120791 2.212621 43 1 0 3.102979 -1.306482 3.217967 44 1 0 -2.867325 4.390592 -1.200786 45 1 0 5.153024 -1.174173 2.194774 46 1 0 3.064957 0.097372 -1.336552 47 1 0 7.281091 -0.447550 1.210418 48 1 0 5.211015 0.819529 -2.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.755883 4.676631 0.000000 4 O 4.599522 4.266338 6.292764 0.000000 5 N 5.073849 3.507976 6.083203 2.957139 0.000000 6 N 2.560102 5.326269 8.705930 3.094879 4.811653 7 N 5.960399 4.644531 6.400443 2.824260 1.353484 8 N 7.159525 4.716059 5.975887 4.772980 2.188155 9 N 9.347888 12.814674 15.748740 9.487325 11.060614 10 C 3.850959 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106397 6.372675 2.392383 3.829940 12 C 3.663094 2.941150 6.368440 2.407167 1.449661 13 C 5.014995 2.369867 4.133616 2.419649 2.855123 14 C 3.920802 4.113506 6.398388 2.824421 5.019545 15 C 1.744963 4.151467 7.839282 3.014376 4.312152 16 C 5.234451 1.352176 3.588391 3.734435 3.370180 17 C 6.251625 3.613560 3.610532 2.746042 3.612310 18 C 2.534284 6.247407 9.963240 4.362917 5.657011 19 C 6.542915 2.333184 2.343834 4.864741 4.395560 20 C 7.400461 4.108158 2.353839 4.134005 4.585642 21 C 5.943256 3.579008 5.813054 4.189307 1.340436 22 C 1.715500 6.006890 10.147411 5.111015 5.868558 23 C 7.498074 3.587400 1.341171 4.989562 4.889583 24 C 3.981524 7.622502 11.116114 5.149086 6.608042 25 C 7.097793 5.190471 6.301243 4.032668 2.089301 26 C 4.705410 8.724543 12.423111 6.530801 7.790333 27 C 4.969008 8.021629 11.040080 4.836446 6.610981 28 C 6.079410 9.992876 13.521963 7.446843 8.796370 29 C 6.287237 9.382867 12.256993 6.008542 7.766939 30 C 6.759308 10.289105 13.447381 7.223407 8.786654 31 C 8.190312 11.682029 14.707981 8.451898 10.025010 32 H 2.775147 2.359041 6.080661 3.304544 4.075626 33 H 3.334018 3.904391 7.419087 2.568971 2.075254 34 H 3.346775 2.317683 6.385988 3.352949 2.059646 35 H 4.388143 4.965054 6.944433 2.535065 5.202779 36 H 4.787428 3.922619 5.467330 3.117150 5.151434 37 H 3.827406 4.627286 7.092539 3.850669 5.928583 38 H 5.212770 4.584441 6.350307 0.972474 2.488642 39 H 6.458879 4.491709 4.493266 2.328812 3.846626 40 H 6.949293 2.570413 2.608444 5.836262 5.086040 41 H 8.353303 5.191075 2.597685 4.752873 5.390977 42 H 5.823640 3.155215 5.824976 4.845578 2.127998 43 H 2.452358 6.816054 11.106182 6.150567 6.684065 44 H 8.043704 6.192473 6.756510 4.633351 3.130160 45 H 4.439003 8.714934 12.667344 7.041124 8.082570 46 H 4.898492 7.388298 10.112013 3.882949 5.893183 47 H 6.779919 10.859139 14.518443 8.493558 9.732779 48 H 7.108313 9.846443 12.367453 6.149170 8.028157 6 7 8 9 10 6 N 0.000000 7 N 5.130607 0.000000 8 N 6.980642 2.254748 0.000000 9 N 7.612670 10.699655 12.769920 0.000000 10 C 3.203697 2.980865 4.424129 10.335172 0.000000 11 C 2.491528 4.471243 5.864766 10.046491 1.558355 12 C 3.552042 2.430273 3.603374 10.355094 1.549004 13 C 4.652370 3.361863 4.203457 11.780946 1.536038 14 C 3.034619 5.407078 6.926127 10.128297 2.553861 15 C 1.297494 4.929509 6.487948 8.869691 2.547055 16 C 5.509594 4.206071 4.390743 12.886540 2.574251 17 C 5.475983 3.643503 4.508999 12.168152 2.548476 18 C 1.379310 6.027478 7.803345 6.864806 4.411487 19 C 6.842470 5.100138 4.861011 14.184854 3.864185 20 C 6.815488 4.634033 4.966967 13.524325 3.842718 21 C 6.049909 2.199939 1.323682 12.302876 3.533978 22 C 2.314203 6.502496 7.985710 7.765996 4.791807 23 C 7.380762 5.253296 5.111304 14.450157 4.328391 24 C 2.458302 6.739500 8.670737 5.389314 5.516478 25 C 6.441058 1.321873 1.355381 11.804512 4.085039 26 C 3.736075 7.975138 9.822367 4.831795 6.819244 27 C 2.841588 6.463001 8.567629 4.832245 5.547718 28 C 4.873931 8.822149 10.749074 3.509357 7.912665 29 C 4.224172 7.477034 9.611358 3.509702 6.841980 30 C 5.069769 8.600978 10.653731 2.595168 7.923343 31 C 6.470884 9.732121 11.800515 1.160012 9.244872 32 H 3.327989 4.960921 5.978875 10.940286 2.140712 33 H 2.964855 2.720528 4.198848 9.370262 2.164794 34 H 3.992187 3.305066 3.917075 10.999653 2.197762 35 H 2.808727 5.334815 7.110642 9.347853 2.830129 36 H 4.068731 5.512464 6.830433 11.092196 2.771374 37 H 3.274944 6.411610 7.883675 10.194432 3.500355 38 H 3.769808 1.992219 4.082010 9.654125 1.934946 39 H 5.247365 3.538577 4.824856 11.464490 2.713655 40 H 7.577930 5.923269 5.389241 15.027886 4.725701 41 H 7.554955 5.217134 5.567852 13.930197 4.711450 42 H 6.376049 3.227751 2.152911 12.899001 3.925120 43 H 3.356780 7.350638 8.733170 7.730564 5.807945 44 H 7.162077 2.101104 2.150446 12.003037 4.923931 45 H 4.091015 8.431504 10.132224 5.633757 7.126287 46 H 2.472866 5.647919 7.818945 5.649816 4.745267 47 H 5.836530 9.803137 11.670645 3.492224 8.900451 48 H 4.856594 7.561699 9.750195 3.492464 7.155078 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166629 3.088525 1.393913 3.836899 4.492090 17 C 3.567529 3.638137 1.394850 3.628840 4.912953 18 C 3.672840 4.412562 5.890418 4.293330 2.217687 19 C 4.447602 4.387824 2.448954 4.860079 5.831905 20 C 4.745066 4.797676 2.438531 4.689780 6.168930 21 C 4.829898 2.528359 3.456527 6.032872 5.414468 22 C 3.915445 4.551722 6.182258 4.770523 2.436298 23 C 5.075603 5.073070 2.792453 5.193313 6.529552 24 C 4.941178 5.524715 7.021460 5.352916 3.586028 25 C 5.612395 3.475239 4.082850 6.531306 6.171836 26 C 6.160100 6.704145 8.326893 6.588559 4.722485 27 C 5.226343 5.711778 7.009535 5.442713 4.126749 28 C 7.354072 7.817995 9.424767 7.674236 5.972526 29 C 6.587743 6.982275 8.278090 6.710614 5.511432 30 C 7.538602 7.939858 9.404344 7.728055 6.302940 31 C 8.919310 9.263558 10.706112 9.042059 7.720027 32 H 1.093349 2.820125 2.635361 2.149263 2.110249 33 H 2.842329 1.091639 3.462483 4.184543 2.624786 34 H 2.746592 1.088989 2.863067 4.224717 3.073239 35 H 2.167667 4.191979 3.541150 1.090550 2.755887 36 H 2.171105 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726262 38 H 3.224551 2.424405 2.713395 3.781108 3.754942 39 H 3.755495 3.879912 2.130492 3.635174 4.939403 40 H 5.160318 5.068086 3.424301 5.640293 6.474506 41 H 5.626252 5.705572 3.422498 5.392885 7.024645 42 H 4.988229 2.864108 3.753030 6.272154 5.569771 43 H 4.950271 5.422298 7.181834 5.813746 3.495925 44 H 6.467463 4.458351 4.880807 7.254569 7.021090 45 H 6.338477 6.921597 8.607568 6.861602 4.845858 46 H 4.583634 5.064717 6.148601 4.728569 3.726976 47 H 8.289280 8.743614 10.415966 8.629986 6.866000 48 H 7.054998 7.381873 8.513963 7.065299 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796952 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390731 8.135835 2.424668 0.000000 21 C 3.513243 4.145810 6.840019 4.232431 4.778901 22 C 6.655877 7.280916 1.367531 8.011355 8.551168 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900953 7.770107 1.475710 9.254442 9.142936 25 C 4.685394 4.171395 7.312131 5.296742 4.834329 26 C 9.124463 9.134627 2.509989 10.489718 10.501866 27 C 8.074397 7.529742 2.484105 9.380804 8.907823 28 C 10.313881 10.123492 3.780463 11.671810 11.503577 29 C 9.393262 8.695339 3.763727 10.681439 10.061753 30 C 10.435616 9.928703 4.269673 11.760279 11.305893 31 C 11.783392 11.148104 5.704807 13.093030 12.514821 32 H 2.751399 3.851861 4.310039 3.981755 4.822124 33 H 4.138312 4.472209 3.620790 5.461273 5.724143 34 H 2.923603 4.159666 4.700308 4.202387 5.157163 35 H 4.563394 3.834239 4.110425 5.585228 4.990118 36 H 3.374219 3.007347 5.356605 4.161301 3.855844 37 H 4.556245 4.632464 4.321522 5.524835 5.586086 38 H 3.997422 2.871698 4.913516 5.045308 4.186116 39 H 3.350879 1.082974 6.587739 3.866006 2.145302 40 H 2.151569 3.865455 8.647678 1.082442 3.410000 41 H 3.839308 2.163298 8.902261 3.399921 1.083116 42 H 3.414583 4.632656 7.091772 4.060847 5.146092 43 H 7.573211 8.317975 2.212405 8.918437 9.575404 44 H 5.569853 4.710398 8.037832 6.064798 5.264531 45 H 9.262238 9.535616 2.740300 10.628126 10.875717 46 H 7.297615 6.559060 2.673466 8.561844 7.928771 47 H 11.253141 11.158440 4.654718 12.618733 12.536245 48 H 9.718680 8.766117 4.630886 10.952998 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793291 8.844617 0.000000 24 C 7.844275 2.537824 9.783696 0.000000 25 C 2.091393 7.716400 5.337609 8.016554 0.000000 26 C 8.970003 3.031379 11.090906 1.400558 9.219889 27 C 7.913430 3.763512 9.722090 1.400302 7.723933 28 C 10.000700 4.411473 12.189547 2.421720 10.039184 29 C 9.061429 4.946474 10.952493 2.422072 8.679462 30 C 10.042810 5.207786 12.128156 2.794146 9.795065 31 C 11.274937 6.618959 13.399874 4.229302 10.875823 32 H 4.832798 4.220993 4.847026 5.694017 5.970494 33 H 3.238773 3.841966 6.110399 4.618993 3.884620 34 H 2.644441 4.520554 5.145936 5.959094 4.136296 35 H 6.343662 4.880914 5.734605 4.919105 6.513714 36 H 6.019747 5.791720 4.337022 6.413606 6.495819 37 H 6.910566 4.656828 5.955435 5.393373 7.551927 38 H 3.704342 5.656444 5.086933 5.589527 3.183998 39 H 4.594720 7.261958 3.369083 7.390203 4.181227 40 H 4.723400 8.516566 2.161418 9.974065 6.027764 41 H 5.582933 9.420946 2.144300 9.812216 5.307570 42 H 1.080323 6.936725 4.875478 8.215097 3.150750 43 H 7.627753 1.079889 9.814903 2.942623 8.521028 44 H 3.135670 8.553291 5.900982 8.606388 1.080418 45 H 9.185484 2.744348 11.344477 2.162237 9.660137 46 H 7.223623 4.025710 8.807942 2.146646 6.914925 47 H 10.900793 5.074524 13.184995 3.404342 11.001713 48 H 9.328876 5.884773 11.093803 3.405026 8.709022 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803714 6.149694 8.073706 7.528164 8.391181 33 H 5.758951 4.830423 6.833880 6.069161 6.967547 34 H 7.025198 6.364598 8.232633 7.674791 8.519446 35 H 6.212849 4.763113 7.164328 5.943705 7.049514 36 H 7.669944 6.423743 8.739161 7.662483 8.737043 37 H 6.492269 5.654911 7.606789 6.901528 7.786410 38 H 6.949012 5.179083 7.790950 6.255634 7.490788 39 H 8.783248 6.971798 9.664352 8.044721 9.337193 40 H 11.151316 10.208005 12.382144 11.535901 12.559321 41 H 11.193966 9.449628 12.122902 10.524922 11.819781 42 H 9.272484 8.450216 10.385333 9.655796 10.560108 43 H 2.929257 4.299328 4.257653 5.299990 5.282687 44 H 9.813505 8.163209 10.525532 8.999662 10.154541 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282015 3.310861 0.000000 34 H 9.883799 2.593223 1.778188 0.000000 35 H 8.298854 3.058447 4.284844 4.731613 0.000000 36 H 10.024775 2.492396 4.744206 4.530224 1.775857 37 H 9.105290 2.474202 4.898337 4.856636 1.774408 38 H 8.657905 4.034870 2.573320 3.479223 3.482199 39 H 10.487613 4.308073 4.508495 4.616913 3.521174 40 H 13.918791 4.511523 6.141417 4.677860 6.460472 41 H 12.965140 5.798275 6.571212 6.156886 5.546341 42 H 11.840451 4.756659 3.631752 2.540475 6.742620 43 H 6.622562 5.156264 4.672216 5.294767 5.939019 44 H 11.140155 6.907511 4.774931 5.187967 7.120481 45 H 4.583584 6.827929 6.013186 7.077851 6.644996 46 H 4.597191 5.590507 4.285620 5.829699 3.961803 47 H 2.675920 8.947396 7.748263 9.090530 8.164320 48 H 2.675821 8.060441 6.520063 8.177881 6.189094 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980637 4.816083 0.000000 39 H 3.154556 4.693015 2.392684 0.000000 40 H 4.968651 6.177926 6.022877 4.948371 0.000000 41 H 4.521353 6.287886 4.732904 2.493789 4.298143 42 H 6.245765 7.043004 4.521814 5.253138 4.320231 43 H 6.830251 5.623400 6.644929 8.319753 9.356398 44 H 7.183589 8.308027 3.707795 4.555656 6.826776 45 H 7.949652 6.654807 7.500718 9.294897 11.201947 46 H 5.632604 5.100831 4.220645 5.945033 9.441358 47 H 9.706950 8.492609 8.837146 10.725149 13.291795 48 H 7.933082 7.349370 6.311200 8.010028 11.864751 41 42 43 44 45 41 H 0.000000 42 H 6.040887 0.000000 43 H 10.464144 7.607836 0.000000 44 H 5.538030 4.166697 9.360906 0.000000 45 H 11.637437 9.366088 2.295019 10.335494 0.000000 46 H 8.426579 7.829671 4.766119 7.324080 4.295010 47 H 13.175880 11.238816 4.714301 11.498342 2.454711 48 H 10.460515 10.016785 6.315922 8.906026 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833833 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8558791362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8137646582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000550 -0.000003651 -0.000002255 2 9 0.000000352 -0.000002272 -0.000000513 3 9 -0.000000333 0.000002072 0.000000514 4 8 -0.000000189 0.000001685 0.000000664 5 7 0.000000554 -0.000001184 0.000003002 6 7 0.000000111 -0.000000235 -0.000001637 7 7 -0.000000131 0.000000627 0.000004617 8 7 0.000000129 -0.000000497 0.000005578 9 7 -0.000000293 0.000002139 -0.000000679 10 6 -0.000000092 0.000000281 0.000000154 11 6 -0.000000006 -0.000000408 -0.000001684 12 6 0.000000195 -0.000001162 0.000001552 13 6 -0.000000217 0.000000648 0.000000193 14 6 -0.000000263 0.000001160 -0.000003178 15 6 0.000000290 -0.000001272 -0.000001980 16 6 0.000000164 -0.000000538 0.000000147 17 6 -0.000000408 0.000002386 0.000000618 18 6 0.000000047 -0.000001685 -0.000001951 19 6 0.000000136 -0.000000106 0.000000190 20 6 -0.000000440 0.000002927 0.000000662 21 6 0.000000551 -0.000001806 0.000004305 22 6 0.000000572 -0.000003310 -0.000002203 23 6 -0.000000423 0.000001658 0.000000319 24 6 0.000000045 -0.000000794 -0.000001617 25 6 0.000000010 0.000000559 0.000005642 26 6 0.000000436 -0.000001879 -0.000002040 27 6 -0.000000217 0.000000949 -0.000000964 28 6 0.000000223 -0.000000999 -0.000001894 29 6 -0.000000273 0.000001602 -0.000000545 30 6 0.000000041 0.000000700 -0.000001125 31 6 -0.000000578 0.000001107 -0.000000583 32 1 0.000000197 -0.000001386 -0.000002213 33 1 0.000000300 -0.000001544 0.000001686 34 1 0.000000484 -0.000002655 0.000001081 35 1 -0.000000423 0.000002214 -0.000002796 36 1 -0.000000367 0.000001800 -0.000003083 37 1 -0.000000239 0.000000714 -0.000004503 38 1 -0.000000295 0.000001784 0.000001989 39 1 -0.000000603 0.000003360 0.000000815 40 1 0.000000156 -0.000001145 -0.000000152 41 1 -0.000000762 0.000004279 0.000000964 42 1 0.000000520 -0.000002952 0.000003952 43 1 0.000000751 -0.000004443 -0.000002384 44 1 -0.000000141 0.000001673 0.000006735 45 1 0.000000477 -0.000003163 -0.000002677 46 1 -0.000000278 0.000001627 -0.000000472 47 1 0.000000229 -0.000001847 -0.000002211 48 1 -0.000000552 0.000002982 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006735 RMS 0.000001851 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 0.000000102 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= 6.09D-11 DEPred=-2.03D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.42581721D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215206D-03 Quartic linear search produced a step of -0.88585. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 -0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 -0.00000 -0.00000 0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 -0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 -0.00000 0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 -0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 -0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 -0.00000 0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.247937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700392 2.596305 2 9 0 -3.549642 -1.001950 1.765938 3 9 0 -6.991715 -0.957294 -1.399660 4 8 0 -0.814814 0.237126 -1.265076 5 7 0 -2.120049 2.019271 0.700882 6 7 0 1.556008 -1.052336 0.249754 7 7 0 -1.849469 2.725912 -0.421331 8 7 0 -3.659641 3.572216 0.623148 9 7 0 8.633936 0.988920 -1.670905 10 6 0 -1.514316 -0.222105 -0.134182 11 6 0 -0.878591 -1.580422 0.289258 12 6 0 -1.368016 0.817717 1.004579 13 6 0 -2.998793 -0.433060 -0.467713 14 6 0 -0.819084 -2.561719 -0.885891 15 6 0 0.489740 -1.407792 0.897995 16 6 0 -3.943008 -0.807239 0.486981 17 6 0 -3.470932 -0.246550 -1.766906 18 6 0 2.659360 -0.983898 1.074634 19 6 0 -5.286039 -0.989727 0.207566 20 6 0 -4.810034 -0.418963 -2.100391 21 6 0 -3.204786 2.529837 1.300413 22 6 0 2.418024 -1.299753 2.383120 23 6 0 -5.695250 -0.787655 -1.101095 24 6 0 3.954476 -0.573918 0.498170 25 6 0 -2.799839 3.644684 -0.422102 26 6 0 5.152619 -0.726714 1.207162 27 6 0 3.991121 -0.017073 -0.786129 28 6 0 6.358169 -0.324382 0.655403 29 6 0 5.191246 0.386762 -1.349512 30 6 0 6.380379 0.235444 -0.627521 31 6 0 7.626660 0.651854 -1.204634 32 1 0 -1.529862 -1.997170 1.062291 33 1 0 -0.313986 1.082004 1.108734 34 1 0 -1.736482 0.429520 1.952964 35 1 0 -0.160776 -2.178990 -1.666564 36 1 0 -1.815360 -2.714762 -1.307437 37 1 0 -0.436350 -3.526800 -0.545852 38 1 0 -1.013337 1.183795 -1.365637 39 1 0 -2.758285 0.035159 -2.532155 40 1 0 -5.982868 -1.277088 0.984441 41 1 0 -5.163886 -0.271740 -3.113433 42 1 0 -3.614305 2.120791 2.212593 43 1 0 3.102979 -1.306552 3.217956 44 1 0 -2.867262 4.390588 -1.200809 45 1 0 5.153017 -1.174159 2.194779 46 1 0 3.064939 0.097356 -1.336551 47 1 0 7.281073 -0.447493 1.210433 48 1 0 5.210987 0.819554 -2.343240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447668 0.000000 3 F 8.755883 4.676630 0.000000 4 O 4.599539 4.266339 6.292763 0.000000 5 N 5.073874 3.507971 6.083203 2.957139 0.000000 6 N 2.560102 5.326257 8.705927 3.094870 4.811619 7 N 5.960423 4.644534 6.400456 2.824264 1.353484 8 N 7.159551 4.716043 5.975863 4.772971 2.188156 9 N 9.347888 12.814642 15.748724 9.487295 11.060524 10 C 3.850972 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106401 6.372677 2.392384 3.829940 12 C 3.663117 2.941148 6.368440 2.407167 1.449661 13 C 5.015002 2.369867 4.133616 2.419649 2.855124 14 C 3.920790 4.113518 6.398400 2.824418 5.019545 15 C 1.744963 4.151463 7.839282 3.014381 4.312147 16 C 5.234456 1.352176 3.588390 3.734435 3.370177 17 C 6.251631 3.613560 3.610532 2.746041 3.612314 18 C 2.534284 6.247394 9.963237 4.362915 5.656983 19 C 6.542916 2.333184 2.343834 4.864740 4.395557 20 C 7.400464 4.108158 2.353839 4.134004 4.585645 21 C 5.943282 3.578989 5.813029 4.189299 1.340436 22 C 1.715501 6.006883 10.147408 5.111024 5.868556 23 C 7.498076 3.587400 1.341171 4.989562 4.889583 24 C 3.981525 7.622483 11.116108 5.149074 6.607993 25 C 7.097818 5.190466 6.301242 4.032664 2.089301 26 C 4.705410 8.724525 12.423105 6.530789 7.790279 27 C 4.969009 8.021605 11.040069 4.836426 6.610922 28 C 6.079411 9.992853 13.521955 7.446826 8.796303 29 C 6.287238 9.382839 12.256979 6.008517 7.766867 30 C 6.759309 10.289078 13.447369 7.223384 8.786579 31 C 8.190312 11.681999 14.707966 8.451871 10.024926 32 H 2.775146 2.359046 6.080657 3.304544 4.075627 33 H 3.334048 3.904389 7.419087 2.568972 2.075253 34 H 3.346794 2.317679 6.385987 3.352950 2.059646 35 H 4.388127 4.965069 6.944459 2.535070 5.202783 36 H 4.787421 3.922639 5.467344 3.117135 5.151432 37 H 3.827388 4.627292 7.092542 3.850670 5.928582 38 H 5.212789 4.584440 6.350310 0.972474 2.488641 39 H 6.458886 4.491709 4.493266 2.328811 3.846632 40 H 6.949294 2.570413 2.608444 5.836262 5.086036 41 H 8.353307 5.191075 2.597684 4.752873 5.390982 42 H 5.823666 3.155184 5.824936 4.845567 2.127998 43 H 2.452358 6.816048 11.106179 6.150579 6.684069 44 H 8.043729 6.192471 6.756515 4.633348 3.130160 45 H 4.439004 8.714920 12.667341 7.041117 8.082525 46 H 4.898492 7.388274 10.112001 3.882927 5.893131 47 H 6.779919 10.859116 14.518436 8.493541 9.732711 48 H 7.108314 9.846414 12.367437 6.149141 8.028081 6 7 8 9 10 6 N 0.000000 7 N 5.130573 0.000000 8 N 6.980609 2.254749 0.000000 9 N 7.612669 10.699549 12.769814 0.000000 10 C 3.203682 2.980870 4.424121 10.335141 0.000000 11 C 2.491527 4.471247 5.864759 10.046489 1.558355 12 C 3.552010 2.430273 3.603373 10.355027 1.549004 13 C 4.652361 3.361874 4.203443 11.780920 1.536038 14 C 3.034631 5.407083 6.926119 10.128320 2.553861 15 C 1.297494 4.929505 6.487941 8.869690 2.547054 16 C 5.509585 4.206078 4.390725 12.886512 2.574251 17 C 5.475978 3.643521 4.508985 12.168133 2.548476 18 C 1.379310 6.027449 7.803319 6.864806 4.411478 19 C 6.842463 5.100147 4.860988 14.184830 3.864185 20 C 6.815485 4.634051 4.966949 13.524309 3.842718 21 C 6.049877 2.199939 1.323682 12.302784 3.533969 22 C 2.314203 6.502493 7.985712 7.765996 4.791809 23 C 7.380758 5.253310 5.111281 14.450138 4.328392 24 C 2.458301 6.739447 8.670688 5.389313 5.516460 25 C 6.441025 1.321873 1.355382 11.804398 4.085037 26 C 3.736077 7.975077 9.822311 4.831795 6.819227 27 C 2.841584 6.462935 8.567567 4.832244 5.547694 28 C 4.873933 8.822073 10.749001 3.509358 7.912644 29 C 4.224170 7.476952 9.611280 3.509702 6.841952 30 C 5.069768 8.600892 10.653648 2.595168 7.923317 31 C 6.470883 9.732024 11.800419 1.160012 9.244843 32 H 3.327990 4.960926 5.978868 10.940287 2.140711 33 H 2.964815 2.720522 4.198852 9.370185 2.164794 34 H 3.992156 3.305066 3.917077 10.999588 2.197761 35 H 2.808731 5.334824 7.110641 9.347869 2.830135 36 H 4.068737 5.512466 6.830419 11.092212 2.771370 37 H 3.274973 6.411615 7.883666 10.194487 3.500355 38 H 3.769788 1.992223 4.082003 9.654069 1.934946 39 H 5.247360 3.538598 4.824847 11.464472 2.713654 40 H 7.577923 5.923275 5.389218 15.027861 4.725702 41 H 7.554954 5.217154 5.567836 13.930185 4.711450 42 H 6.376018 3.227751 2.152911 12.898918 3.925107 43 H 3.356780 7.350641 8.733180 7.730565 5.807949 44 H 7.162044 2.101104 2.150446 12.002912 4.923931 45 H 4.091019 8.431452 10.132178 5.633758 7.126275 46 H 2.472859 5.647861 7.818891 5.649815 4.745242 47 H 5.836533 9.803058 11.670569 3.492224 8.900431 48 H 4.856590 7.561612 9.750110 3.492463 7.155047 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532143 3.910984 3.075255 0.000000 15 C 1.507546 2.900950 3.871062 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836911 4.492088 17 C 3.567528 3.638139 1.394850 3.628842 4.912953 18 C 3.672840 4.412537 5.890411 4.293337 2.217687 19 C 4.447605 4.387823 2.448954 4.860092 5.831903 20 C 4.745066 4.797677 2.438531 4.689787 6.168931 21 C 4.829891 2.528359 3.456510 6.032864 5.414461 22 C 3.915445 4.551720 6.182257 4.770520 2.436298 23 C 5.075605 5.073070 2.792453 5.193325 6.529551 24 C 4.941178 5.524674 7.021447 5.352929 3.586028 25 C 5.612393 3.475239 4.082850 6.531304 6.171832 26 C 6.160103 6.704102 8.326881 6.588577 4.722487 27 C 5.226339 5.711730 7.009517 5.442724 4.126747 28 C 7.354073 7.817944 9.424751 7.674257 5.972527 29 C 6.587739 6.982219 8.278068 6.710629 5.511430 30 C 7.538601 7.939800 9.404323 7.728075 6.302939 31 C 8.919308 9.263494 10.706088 9.042081 7.720026 32 H 1.093349 2.820127 2.635357 2.149263 2.110250 33 H 2.842328 1.091639 3.462483 4.184539 2.624779 34 H 2.746591 1.088989 2.863067 4.224717 3.073230 35 H 2.167667 4.191979 3.541165 1.090550 2.755881 36 H 2.171105 4.245462 2.704037 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726267 38 H 3.224551 2.424404 2.713397 3.781107 3.754942 39 H 3.755492 3.879914 2.130492 3.635171 4.939403 40 H 5.160322 5.068084 3.424301 5.640309 6.474505 41 H 5.626251 5.705574 3.422498 5.392889 7.024646 42 H 4.988218 2.864107 3.753005 6.272142 5.569762 43 H 4.950271 5.422302 7.181835 5.813741 3.495924 44 H 6.467462 4.458350 4.880811 7.254570 7.021086 45 H 6.338482 6.921562 8.607560 6.861620 4.845862 46 H 4.583626 5.064672 6.148582 4.728573 3.726971 47 H 8.289283 8.743562 10.415950 8.630010 6.866003 48 H 7.054991 7.381814 8.513938 7.065312 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630823 6.796949 0.000000 19 C 1.383873 2.783068 7.992572 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513221 4.145794 6.839994 4.232406 4.778881 22 C 6.655873 7.280918 1.367531 8.011351 8.551169 23 C 2.364894 2.384049 8.635497 1.385959 1.384967 24 C 7.900939 7.770099 1.475710 9.254430 9.142930 25 C 4.685391 4.171399 7.312103 5.296738 4.834332 26 C 9.124450 9.134620 2.509990 10.489707 10.501861 27 C 8.074378 7.529729 2.484105 9.380788 8.907813 28 C 10.313863 10.123481 3.780464 11.671796 11.503569 29 C 9.393239 8.695323 3.763726 10.681419 10.061740 30 C 10.435594 9.928688 4.269674 11.760260 11.305881 31 C 11.783367 11.148086 5.704806 13.093009 12.514806 32 H 2.751399 3.851854 4.310040 3.981754 4.822118 33 H 4.138311 4.472211 3.620759 5.461271 5.724145 34 H 2.923601 4.159667 4.700281 4.202385 5.157164 35 H 4.563413 3.834257 4.110423 5.585251 4.990140 36 H 3.374236 3.007341 5.356610 4.161321 3.855845 37 H 4.556249 4.632462 4.321544 5.524840 5.586085 38 H 3.997423 2.871704 4.913503 5.045310 4.186121 39 H 3.350879 1.082974 6.587737 3.866006 2.145302 40 H 2.151569 3.865455 8.647670 1.082442 3.410000 41 H 3.839308 2.163299 8.902261 3.399921 1.083116 42 H 3.414548 4.632631 7.091749 4.060806 5.146061 43 H 7.573208 8.317979 2.212405 8.918433 9.575406 44 H 5.569854 4.710407 8.037804 6.064799 5.264541 45 H 9.262229 9.535613 2.740301 10.628119 10.875716 46 H 7.297595 6.559046 2.673466 8.561827 7.928760 47 H 11.253124 11.158430 4.654719 12.618719 12.536237 48 H 9.718655 8.766098 4.630886 10.952976 10.100187 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793267 8.844616 0.000000 24 C 7.844229 2.537825 9.783688 0.000000 25 C 2.091393 7.716400 5.337608 8.016501 0.000000 26 C 8.969952 3.031379 11.090899 1.400558 9.219828 27 C 7.913374 3.763514 9.722077 1.400302 7.723867 28 C 10.000636 4.411472 12.189537 2.421720 10.039105 29 C 9.061359 4.946476 10.952478 2.422072 8.679377 30 C 10.042737 5.207787 12.128142 2.794146 9.794975 31 C 11.274852 6.618960 13.399858 4.229301 10.875719 32 H 4.832791 4.220993 4.847023 5.694018 5.970493 33 H 3.238779 3.841966 6.110399 4.618943 3.884618 34 H 2.644442 4.520546 5.145935 5.959053 4.136297 35 H 6.343658 4.880902 5.734629 4.919109 6.513718 36 H 6.019735 5.791719 4.337035 6.413614 6.495812 37 H 6.910556 4.656830 5.955438 5.393408 7.551925 38 H 3.704335 5.656450 5.086935 5.589499 3.183995 39 H 4.594710 7.261962 3.369083 7.390197 4.181234 40 H 4.723374 8.516561 2.161418 9.974052 6.027759 41 H 5.582916 9.420948 2.144300 9.812213 5.307576 42 H 1.080323 6.936728 4.875440 8.215056 3.150750 43 H 7.627762 1.079889 9.814902 2.942624 8.521035 44 H 3.135670 8.553290 5.900988 8.606333 1.080418 45 H 9.185442 2.744345 11.344473 2.162237 9.660085 46 H 7.223572 4.025713 8.807928 2.146646 6.914867 47 H 10.900726 5.074523 13.184986 3.404342 11.001631 48 H 9.328800 5.884776 11.093785 3.405026 8.708931 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803719 6.149690 8.073711 7.528161 8.391182 33 H 5.758899 4.830364 6.833819 6.069095 6.967479 34 H 7.025155 6.364551 8.232582 7.674737 8.519390 35 H 6.212856 4.763119 7.164339 5.943715 7.049526 36 H 7.669959 6.423746 8.739178 7.662489 8.737055 37 H 6.492312 5.654946 7.606838 6.901570 7.786459 38 H 6.948982 5.179045 7.790911 6.255587 7.490742 39 H 8.783243 6.971787 9.664343 8.044707 9.337180 40 H 11.151304 10.207987 12.382128 11.535881 12.559301 41 H 11.193964 9.449621 12.122897 10.524913 11.819774 42 H 9.272439 8.450165 10.385275 9.655732 10.560042 43 H 2.929254 4.299332 4.257651 5.299993 5.282689 44 H 9.813440 8.163140 10.525447 8.999572 10.154445 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281941 3.310864 0.000000 34 H 9.883738 2.593226 1.778188 0.000000 35 H 8.298869 3.058447 4.284837 4.731613 0.000000 36 H 10.024790 2.492400 4.744200 4.530227 1.775857 37 H 9.105343 2.474198 4.898336 4.856634 1.774409 38 H 8.657853 4.034869 2.573318 3.479222 3.482204 39 H 10.487597 4.308065 4.508498 4.616915 3.521187 40 H 13.918768 4.511523 6.141415 4.677857 6.460495 41 H 12.965130 5.798268 6.571214 6.156887 5.546363 42 H 11.840375 4.756648 3.631761 2.540477 6.742613 43 H 6.622563 5.156264 4.672223 5.294765 5.939005 44 H 11.140042 6.907512 4.774928 5.187968 7.120488 45 H 4.583584 6.827938 6.013142 7.077814 6.645002 46 H 4.597191 5.590499 4.285567 5.829656 3.961805 47 H 2.675919 8.947403 7.748201 9.090478 8.164332 48 H 2.675821 8.060436 6.519995 8.177825 6.189104 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980625 4.816084 0.000000 39 H 3.154538 4.693009 2.392692 0.000000 40 H 4.968675 6.177933 6.022877 4.948371 0.000000 41 H 4.521350 6.287884 4.732910 2.493790 4.298143 42 H 6.245749 7.042989 4.521805 5.253119 4.320188 43 H 6.830249 5.623398 6.644939 8.319759 9.356392 44 H 7.183583 8.308028 3.707793 4.555669 6.826776 45 H 7.949670 6.654848 7.500695 9.294894 11.201939 46 H 5.632599 5.100856 4.220607 5.945021 9.441340 47 H 9.706970 8.492661 8.837108 10.725140 13.291780 48 H 7.933085 7.349409 6.311148 8.010010 11.864728 41 42 43 44 45 41 H 0.000000 42 H 6.040858 0.000000 43 H 10.464148 7.607847 0.000000 44 H 5.538043 4.166697 9.360912 0.000000 45 H 11.637438 9.366052 2.295010 10.335439 0.000000 46 H 8.426571 7.829624 4.766125 7.324021 4.295010 47 H 13.175876 11.238757 4.714297 11.498253 2.454711 48 H 10.460503 10.016717 6.315927 8.905927 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833826 0.0627091 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8576297937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8155152607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3061 377. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000564 -0.000003418 -0.000002453 2 9 0.000000446 -0.000002304 -0.000000273 3 9 -0.000000367 0.000002038 0.000000489 4 8 -0.000000237 0.000001678 0.000000658 5 7 0.000000003 -0.000001065 0.000003436 6 7 0.000000123 -0.000000624 -0.000001764 7 7 0.000000034 0.000000650 0.000004028 8 7 0.000000372 -0.000000947 0.000005811 9 7 -0.000000361 0.000001930 -0.000000611 10 6 -0.000000004 0.000000170 0.000000293 11 6 0.000000006 -0.000000291 -0.000001836 12 6 0.000000412 -0.000001485 0.000001554 13 6 -0.000000054 0.000000739 0.000000249 14 6 -0.000000282 0.000001254 -0.000003112 15 6 0.000000020 -0.000001284 -0.000001715 16 6 0.000000043 -0.000000590 -0.000000128 17 6 -0.000000464 0.000002478 0.000000547 18 6 0.000000446 -0.000001475 -0.000001694 19 6 -0.000000057 -0.000000168 -0.000000038 20 6 -0.000000524 0.000002909 0.000000722 21 6 0.000000375 -0.000001501 0.000004352 22 6 0.000000469 -0.000003350 -0.000002278 23 6 -0.000000191 0.000001612 0.000000488 24 6 0.000000073 -0.000000845 -0.000001657 25 6 -0.000000018 0.000000725 0.000005686 26 6 0.000000211 -0.000001847 -0.000002134 27 6 -0.000000142 0.000000937 -0.000000788 28 6 0.000000137 -0.000001153 -0.000001888 29 6 -0.000000298 0.000001615 -0.000000552 30 6 -0.000000121 0.000000652 -0.000001119 31 6 -0.000000266 0.000001356 -0.000000812 32 1 0.000000209 -0.000001472 -0.000002183 33 1 0.000000308 -0.000001480 0.000001678 34 1 0.000000451 -0.000002603 0.000001086 35 1 -0.000000473 0.000002220 -0.000002798 36 1 -0.000000389 0.000001750 -0.000003096 37 1 -0.000000191 0.000000720 -0.000004530 38 1 -0.000000293 0.000001850 0.000001951 39 1 -0.000000611 0.000003465 0.000000832 40 1 0.000000236 -0.000001186 -0.000000172 41 1 -0.000000727 0.000004308 0.000000992 42 1 0.000000602 -0.000002919 0.000003782 43 1 0.000000720 -0.000004413 -0.000002363 44 1 -0.000000151 0.000001667 0.000006702 45 1 0.000000516 -0.000003137 -0.000002674 46 1 -0.000000315 0.000001738 -0.000000466 47 1 0.000000299 -0.000001913 -0.000002213 48 1 -0.000000537 0.000003012 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000064 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.73D-11 DEPred=-4.25D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.09044563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215195D-03 Quartic linear search produced a step of -0.12591. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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A2 1.87485 -0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26766 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 -0.00000 0.00000 0.00000 1.95216 A7 1.79224 -0.00000 0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87562 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 -0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 -0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 -0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 -0.00000 -0.00000 0.00000 -0.00000 -3.13070 D102 0.02393 -0.00000 -0.00000 0.00000 0.00000 0.02393 D103 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 -0.00000 0.00000 0.00000 -3.11928 D105 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.908100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700386 2.596308 2 9 0 -3.549644 -1.001938 1.765942 3 9 0 -6.991713 -0.957311 -1.399661 4 8 0 -0.814815 0.237125 -1.265077 5 7 0 -2.120050 2.019274 0.700877 6 7 0 1.556007 -1.052334 0.249756 7 7 0 -1.849466 2.725915 -0.421335 8 7 0 -3.659639 3.572221 0.623140 9 7 0 8.633937 0.988916 -1.670906 10 6 0 -1.514317 -0.222104 -0.134182 11 6 0 -0.878592 -1.580419 0.289261 12 6 0 -1.368017 0.817721 1.004577 13 6 0 -2.998793 -0.433061 -0.467712 14 6 0 -0.819084 -2.561719 -0.885885 15 6 0 0.489740 -1.407788 0.897997 16 6 0 -3.943009 -0.807235 0.486983 17 6 0 -3.470932 -0.246560 -1.766908 18 6 0 2.659360 -0.983896 1.074635 19 6 0 -5.286039 -0.989728 0.207568 20 6 0 -4.810033 -0.418979 -2.100392 21 6 0 -3.204788 2.529841 1.300405 22 6 0 2.418025 -1.299749 2.383122 23 6 0 -5.695249 -0.787666 -1.101095 24 6 0 3.954476 -0.573917 0.498171 25 6 0 -2.799835 3.644690 -0.422108 26 6 0 5.152622 -0.726742 1.207151 27 6 0 3.991117 -0.017043 -0.786116 28 6 0 6.358172 -0.324411 0.655391 29 6 0 5.191242 0.386791 -1.349498 30 6 0 6.380379 0.235444 -0.627521 31 6 0 7.626660 0.651852 -1.204635 32 1 0 -1.529862 -1.997166 1.062295 33 1 0 -0.313987 1.082008 1.108732 34 1 0 -1.736483 0.429526 1.952963 35 1 0 -0.160777 -2.178992 -1.666559 36 1 0 -1.815360 -2.714763 -1.307432 37 1 0 -0.436351 -3.526799 -0.545845 38 1 0 -1.013335 1.183795 -1.365638 39 1 0 -2.758284 0.035146 -2.532157 40 1 0 -5.982868 -1.277086 0.984444 41 1 0 -5.163883 -0.271764 -3.113436 42 1 0 -3.614311 2.120794 2.212584 43 1 0 3.102980 -1.306546 3.217958 44 1 0 -2.867254 4.390595 -1.200814 45 1 0 5.153022 -1.174209 2.194757 46 1 0 3.064932 0.097409 -1.336528 47 1 0 7.281080 -0.447545 1.210411 48 1 0 5.210980 0.819607 -2.343217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447671 0.000000 3 F 8.755882 4.676631 0.000000 4 O 4.599540 4.266338 6.292762 0.000000 5 N 5.073875 3.507966 6.083208 2.957138 0.000000 6 N 2.560102 5.326260 8.705925 3.094871 4.811620 7 N 5.960423 4.644532 6.400468 2.824266 1.353484 8 N 7.159552 4.716039 5.975877 4.772971 2.188155 9 N 9.347888 12.814643 15.748724 9.487297 11.060526 10 C 3.850972 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372674 2.392384 3.829939 12 C 3.663118 2.941145 6.368442 2.407167 1.449661 13 C 5.015002 2.369867 4.133616 2.419649 2.855124 14 C 3.920789 4.113522 6.398394 2.824418 5.019544 15 C 1.744963 4.151466 7.839280 3.014381 4.312147 16 C 5.234456 1.352176 3.588390 3.734434 3.370175 17 C 6.251630 3.613560 3.610532 2.746041 3.612319 18 C 2.534284 6.247397 9.963236 4.362916 5.656985 19 C 6.542917 2.333184 2.343834 4.864740 4.395558 20 C 7.400462 4.108158 2.353839 4.134003 4.585650 21 C 5.943284 3.578983 5.813036 4.189298 1.340436 22 C 1.715501 6.006886 10.147408 5.111026 5.868559 23 C 7.498075 3.587400 1.341171 4.989561 4.889587 24 C 3.981524 7.622485 11.116106 5.149075 6.607995 25 C 7.097819 5.190465 6.301259 4.032666 2.089301 26 C 4.705411 8.724530 12.423104 6.530793 7.790294 27 C 4.969007 8.021602 11.040068 4.836423 6.610907 28 C 6.079411 9.992857 13.521954 7.446830 8.796317 29 C 6.287236 9.382837 12.256979 6.008515 7.766855 30 C 6.759308 10.289079 13.447368 7.223386 8.786580 31 C 8.190312 11.682000 14.707966 8.451873 10.024928 32 H 2.775146 2.359050 6.080654 3.304544 4.075627 33 H 3.334049 3.904387 7.419089 2.568973 2.075253 34 H 3.346796 2.317675 6.385988 3.352949 2.059646 35 H 4.388126 4.965072 6.944454 2.535069 5.202782 36 H 4.787421 3.922644 5.467337 3.117135 5.151431 37 H 3.827387 4.627297 7.092535 3.850670 5.928582 38 H 5.212788 4.584439 6.350315 0.972474 2.488639 39 H 6.458884 4.491709 4.493266 2.328810 3.846637 40 H 6.949294 2.570413 2.608444 5.836261 5.086035 41 H 8.353305 5.191075 2.597684 4.752872 5.390989 42 H 5.823669 3.155175 5.824937 4.845565 2.127998 43 H 2.452359 6.816051 11.106179 6.150580 6.684072 44 H 8.043729 6.192472 6.756537 4.633351 3.130160 45 H 4.439005 8.714928 12.667340 7.041122 8.082549 46 H 4.898490 7.388268 10.111999 3.882919 5.893100 47 H 6.779920 10.859123 14.518435 8.493546 9.732731 48 H 7.108312 9.846409 12.367436 6.149137 8.028058 6 7 8 9 10 6 N 0.000000 7 N 5.130573 0.000000 8 N 6.980609 2.254748 0.000000 9 N 7.612669 10.699548 12.769813 0.000000 10 C 3.203683 2.980872 4.424121 10.335142 0.000000 11 C 2.491527 4.471248 5.864759 10.046489 1.558355 12 C 3.552011 2.430272 3.603373 10.355028 1.549003 13 C 4.652362 3.361879 4.203446 11.780921 1.536038 14 C 3.034631 5.407085 6.926120 10.128320 2.553861 15 C 1.297494 4.929505 6.487941 8.869690 2.547054 16 C 5.509586 4.206081 4.390726 12.886513 2.574251 17 C 5.475977 3.643532 4.508994 12.168133 2.548476 18 C 1.379310 6.027448 7.803320 6.864806 4.411479 19 C 6.842463 5.100153 4.860993 14.184831 3.864185 20 C 6.815482 4.634064 4.966962 13.524309 3.842718 21 C 6.049878 2.199939 1.323682 12.302786 3.533969 22 C 2.314203 6.502494 7.985714 7.765996 4.791811 23 C 7.380757 5.253320 5.111292 14.450138 4.328392 24 C 2.458301 6.739445 8.670688 5.389313 5.516461 25 C 6.441024 1.321873 1.355381 11.804396 4.085040 26 C 3.736075 7.975089 9.822327 4.831795 6.819231 27 C 2.841587 6.462916 8.567548 4.832244 5.547691 28 C 4.873931 8.822083 10.749015 3.509358 7.912647 29 C 4.224172 7.476935 9.611262 3.509702 6.841949 30 C 5.069768 8.600890 10.653647 2.595168 7.923318 31 C 6.470883 9.732022 11.800418 1.160012 9.244844 32 H 3.327990 4.960928 5.978870 10.940287 2.140711 33 H 2.964816 2.720520 4.198851 9.370187 2.164795 34 H 3.992157 3.305066 3.917077 10.999589 2.197761 35 H 2.808731 5.334826 7.110641 9.347868 2.830134 36 H 4.068737 5.512468 6.830420 11.092212 2.771369 37 H 3.274973 6.411617 7.883667 10.194487 3.500355 38 H 3.769787 1.992224 4.082002 9.654068 1.934947 39 H 5.247358 3.538610 4.824857 11.464472 2.713654 40 H 7.577923 5.923280 5.389221 15.027862 4.725701 41 H 7.554951 5.217169 5.567852 13.930185 4.711450 42 H 6.376019 3.227751 2.152911 12.898923 3.925106 43 H 3.356780 7.350640 8.733182 7.730564 5.807950 44 H 7.162043 2.101104 2.150446 12.002907 4.923934 45 H 4.091015 8.431474 10.132206 5.633758 7.126281 46 H 2.472865 5.647825 7.818854 5.649815 4.745234 47 H 5.836530 9.803076 11.670593 3.492225 8.900436 48 H 4.856594 7.561583 9.750080 3.492463 7.155042 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910983 3.075254 0.000000 15 C 1.507546 2.900950 3.871062 2.495359 0.000000 16 C 3.166632 3.088522 1.393913 3.836912 4.492089 17 C 3.567525 3.638141 1.394850 3.628837 4.912951 18 C 3.672840 4.412538 5.890412 4.293337 2.217687 19 C 4.447604 4.387823 2.448954 4.860091 5.831903 20 C 4.745062 4.797680 2.438531 4.689780 6.168928 21 C 4.829890 2.528359 3.456510 6.032863 5.414462 22 C 3.915445 4.551722 6.182258 4.770519 2.436298 23 C 5.075602 5.073072 2.792453 5.193320 6.529549 24 C 4.941178 5.524675 7.021447 5.352929 3.586028 25 C 5.612395 3.475239 4.082856 6.531307 6.171832 26 C 6.160100 6.704114 8.326883 6.588567 4.722486 27 C 5.226342 5.711719 7.009514 5.442735 4.126748 28 C 7.354071 7.817954 9.424753 7.674248 5.972526 29 C 6.587741 6.982210 8.278066 6.710638 5.511431 30 C 7.538601 7.939801 9.404324 7.728075 6.302939 31 C 8.919309 9.263495 10.706089 9.042081 7.720026 32 H 1.093349 2.820126 2.635357 2.149264 2.110250 33 H 2.842328 1.091639 3.462483 4.184539 2.624780 34 H 2.746590 1.088989 2.863066 4.224716 3.073230 35 H 2.167667 4.191978 3.541165 1.090550 2.755880 36 H 2.171106 4.245461 2.704035 1.092561 3.447548 37 H 2.163648 4.706024 4.017889 1.092471 2.726267 38 H 3.224550 2.424403 2.713399 3.781107 3.754941 39 H 3.755488 3.879917 2.130492 3.635163 4.939400 40 H 5.160322 5.068083 3.424301 5.640308 6.474505 41 H 5.626247 5.705577 3.422498 5.392880 7.024643 42 H 4.988216 2.864108 3.753001 6.272139 5.569763 43 H 4.950271 5.422304 7.181836 5.813740 3.495925 44 H 6.467465 4.458350 4.880819 7.254574 7.021086 45 H 6.338477 6.921580 8.607563 6.861603 4.845859 46 H 4.583631 5.064648 6.148577 4.728596 3.726974 47 H 8.289280 8.743577 10.415954 8.629997 6.866000 48 H 7.054995 7.381798 8.513934 7.065328 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630824 6.796948 0.000000 19 C 1.383874 2.783068 7.992572 0.000000 20 C 2.756263 1.390730 8.135831 2.424668 0.000000 21 C 3.513219 4.145799 6.839997 4.232407 4.778888 22 C 6.655874 7.280917 1.367531 8.011352 8.551167 23 C 2.364894 2.384049 8.635497 1.385958 1.384967 24 C 7.900939 7.770098 1.475710 9.254430 9.142929 25 C 4.685395 4.171412 7.312103 5.296747 4.834350 26 C 9.124453 9.134620 2.509989 10.489709 10.501859 27 C 8.074376 7.529728 2.484105 9.380786 8.907811 28 C 10.313866 10.123482 3.780463 11.671798 11.503568 29 C 9.393237 8.695322 3.763726 10.681418 10.061739 30 C 10.435595 9.928688 4.269673 11.760261 11.305880 31 C 11.783368 11.148087 5.704806 13.093010 12.514806 32 H 2.751399 3.851852 4.310040 3.981753 4.822114 33 H 4.138310 4.472214 3.620762 5.461272 5.724147 34 H 2.923599 4.159668 4.700283 4.202384 5.157165 35 H 4.563414 3.834252 4.110422 5.585250 4.990134 36 H 3.374237 3.007334 5.356609 4.161320 3.855836 37 H 4.556250 4.632456 4.321543 5.524839 5.586077 38 H 3.997423 2.871709 4.913502 5.045312 4.186127 39 H 3.350879 1.082974 6.587736 3.866006 2.145302 40 H 2.151569 3.865455 8.647670 1.082442 3.410001 41 H 3.839308 2.163298 8.902259 3.399921 1.083116 42 H 3.414542 4.632631 7.091753 4.060802 5.146062 43 H 7.573209 8.317979 2.212404 8.918434 9.575405 44 H 5.569860 4.710424 8.037803 6.064811 5.264563 45 H 9.262233 9.535613 2.740300 10.628122 10.875714 46 H 7.297589 6.559043 2.673466 8.561823 7.928758 47 H 11.253128 11.158430 4.654718 12.618722 12.536237 48 H 9.718651 8.766096 4.630886 10.952973 10.100186 21 22 23 24 25 21 C 0.000000 22 C 6.888691 0.000000 23 C 4.793272 8.844615 0.000000 24 C 7.844231 2.537824 9.783688 0.000000 25 C 2.091393 7.716401 5.337623 8.016500 0.000000 26 C 8.969969 3.031380 11.090899 1.400558 9.219841 27 C 7.913358 3.763512 9.722076 1.400302 7.723846 28 C 10.000651 4.411474 12.189537 2.421720 10.039116 29 C 9.061345 4.946474 10.952477 2.422072 8.679358 30 C 10.042738 5.207786 12.128142 2.794146 9.794972 31 C 11.274854 6.618959 13.399858 4.229302 10.875717 32 H 4.832791 4.220993 4.847020 5.694018 5.970496 33 H 3.238779 3.841969 6.110401 4.618945 3.884616 34 H 2.644442 4.520549 5.145936 5.959055 4.136297 35 H 6.343658 4.880901 5.734625 4.919108 6.513720 36 H 6.019734 5.791718 4.337029 6.413613 6.495816 37 H 6.910555 4.656829 5.955432 5.393407 7.551928 38 H 3.704334 5.656449 5.086940 5.589498 3.183996 39 H 4.594715 7.261961 3.369083 7.390196 4.181249 40 H 4.723373 8.516561 2.161419 9.974052 6.027766 41 H 5.582924 9.420947 2.144300 9.812211 5.307597 42 H 1.080323 6.936733 4.875440 8.215060 3.150750 43 H 7.627766 1.079889 9.814902 2.942623 8.521034 44 H 3.135670 8.553290 5.901007 8.606330 1.080418 45 H 9.185470 2.744349 11.344473 2.162237 9.660109 46 H 7.223540 4.025709 8.807926 2.146646 6.914828 47 H 10.900750 5.074525 13.184986 3.404342 11.001651 48 H 9.328775 5.884773 11.093784 3.405026 8.708898 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149693 8.073709 7.528163 8.391182 33 H 5.758913 4.830350 6.833831 6.069083 6.967481 34 H 7.025167 6.364541 8.232592 7.674728 8.519391 35 H 6.212845 4.763131 7.164329 5.943725 7.049526 36 H 7.669950 6.423756 8.739170 7.662498 8.737055 37 H 6.492298 5.654961 7.606826 6.901583 7.786459 38 H 6.948987 5.179034 7.790916 6.255578 7.490741 39 H 8.783242 6.971785 9.664343 8.044706 9.337179 40 H 11.151306 10.207985 12.382130 11.535879 12.559301 41 H 11.193961 9.449620 12.122896 10.524913 11.819773 42 H 9.272458 8.450152 10.385292 9.655721 10.560046 43 H 2.929258 4.299327 4.257653 5.299989 5.282687 44 H 9.813452 8.163117 10.525458 8.999550 10.154440 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281943 3.310864 0.000000 34 H 9.883739 2.593225 1.778188 0.000000 35 H 8.298869 3.058448 4.284838 4.731612 0.000000 36 H 10.024790 2.492401 4.744200 4.530226 1.775857 37 H 9.105343 2.474199 4.898336 4.856634 1.774408 38 H 8.657852 4.034869 2.573315 3.479220 3.482204 39 H 10.487597 4.308062 4.508501 4.616916 3.521180 40 H 13.918768 4.511523 6.141415 4.677856 6.460495 41 H 12.965130 5.798264 6.571217 6.156889 5.546355 42 H 11.840380 4.756646 3.631763 2.540478 6.742611 43 H 6.622562 5.156265 4.672225 5.294768 5.939004 44 H 11.140037 6.907515 4.774926 5.187968 7.120492 45 H 4.583585 6.827933 6.013166 7.077833 6.644984 46 H 4.597191 5.590503 4.285537 5.829635 3.961832 47 H 2.675920 8.947400 7.748220 9.090494 8.164318 48 H 2.675821 8.060439 6.519975 8.177810 6.189122 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980626 4.816084 0.000000 39 H 3.154529 4.693001 2.392699 0.000000 40 H 4.968675 6.177932 6.022879 4.948371 0.000000 41 H 4.521339 6.287873 4.732917 2.493790 4.298143 42 H 6.245746 7.042987 4.521804 5.253121 4.320182 43 H 6.830249 5.623397 6.644937 8.319758 9.356393 44 H 7.183589 8.308032 3.707795 4.555687 6.826785 45 H 7.949653 6.654823 7.500704 9.294892 11.201942 46 H 5.632619 5.100886 4.220586 5.945018 9.441336 47 H 9.706958 8.492642 8.837116 10.725140 13.291783 48 H 7.933100 7.349431 6.311133 8.010009 11.864724 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464146 7.607853 0.000000 44 H 5.538070 4.166698 9.360910 0.000000 45 H 11.637434 9.366082 2.295022 10.335462 0.000000 46 H 8.426570 7.829595 4.766118 7.323980 4.295010 47 H 13.175874 11.238783 4.714302 11.498272 2.454711 48 H 10.460503 10.016695 6.315921 8.905892 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833824 0.0627091 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8574336245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8153190984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2392 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000597 -0.000003589 -0.000002228 2 9 0.000000360 -0.000002270 -0.000000547 3 9 -0.000000341 0.000002078 0.000000529 4 8 -0.000000119 0.000001774 0.000000667 5 7 0.000000463 -0.000000967 0.000003104 6 7 0.000000194 -0.000000449 -0.000001679 7 7 -0.000000098 0.000000439 0.000004484 8 7 0.000000054 -0.000000461 0.000005761 9 7 -0.000000314 0.000001984 -0.000000599 10 6 -0.000000130 0.000000272 0.000000196 11 6 -0.000000083 -0.000000425 -0.000001865 12 6 0.000000153 -0.000001132 0.000001670 13 6 -0.000000155 0.000000649 0.000000115 14 6 -0.000000271 0.000001173 -0.000003174 15 6 0.000000421 -0.000001176 -0.000001846 16 6 0.000000040 -0.000000722 0.000000116 17 6 -0.000000278 0.000002434 0.000000801 18 6 -0.000000171 -0.000001653 -0.000002137 19 6 0.000000275 -0.000000175 0.000000251 20 6 -0.000000614 0.000002966 0.000000691 21 6 0.000000650 -0.000001769 0.000004217 22 6 0.000000562 -0.000003234 -0.000002106 23 6 -0.000000377 0.000001628 0.000000176 24 6 0.000000097 -0.000000787 -0.000001561 25 6 -0.000000032 0.000000507 0.000005691 26 6 0.000000384 -0.000001802 -0.000002014 27 6 -0.000000231 0.000000862 -0.000000922 28 6 0.000000196 -0.000001066 -0.000001729 29 6 -0.000000303 0.000001598 -0.000000668 30 6 -0.000000139 0.000000630 -0.000001036 31 6 -0.000000304 0.000001306 -0.000000846 32 1 0.000000226 -0.000001452 -0.000002231 33 1 0.000000267 -0.000001554 0.000001658 34 1 0.000000508 -0.000002641 0.000001108 35 1 -0.000000476 0.000002242 -0.000002786 36 1 -0.000000374 0.000001757 -0.000003061 37 1 -0.000000198 0.000000730 -0.000004498 38 1 -0.000000321 0.000001752 0.000001904 39 1 -0.000000604 0.000003487 0.000000815 40 1 0.000000153 -0.000001198 -0.000000189 41 1 -0.000000748 0.000004334 0.000000971 42 1 0.000000580 -0.000002908 0.000003877 43 1 0.000000706 -0.000004463 -0.000002341 44 1 -0.000000159 0.000001657 0.000006686 45 1 0.000000490 -0.000003045 -0.000002684 46 1 -0.000000275 0.000001591 -0.000000483 47 1 0.000000254 -0.000001802 -0.000002199 48 1 -0.000000518 0.000002889 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006686 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000108 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= 1.05D-11 DEPred=-1.91D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.07399215D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215199D-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 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 -0.00000 -0.00000 2.26765 A6 1.95216 -0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87562 0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 -0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 -0.00000 0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 0.00000 0.00000 -0.00000 -0.00000 1.93198 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94872 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 0.00000 0.00000 -0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06032 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 0.00000 0.00000 -0.00000 -0.00000 2.11998 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D3 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D4 3.12251 -0.00000 0.00000 0.00001 0.00001 3.12251 D5 -2.84358 0.00000 0.00000 -0.00002 -0.00002 -2.84359 D6 -0.75780 -0.00000 0.00000 -0.00002 -0.00002 -0.75781 D7 1.35528 -0.00000 0.00000 -0.00002 -0.00002 1.35526 D8 3.03749 -0.00000 0.00000 -0.00001 -0.00001 3.03748 D9 0.00976 -0.00000 0.00000 -0.00000 -0.00000 0.00976 D10 -1.02780 0.00000 0.00000 0.00002 0.00002 -1.02778 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0.02393 -0.00000 0.00000 -0.00001 -0.00001 0.02392 D103 0.00928 0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 0.00000 0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.008650D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700350 2.596308 2 9 0 -3.549639 -1.002006 1.765919 3 9 0 -6.991708 -0.957296 -1.399682 4 8 0 -0.814811 0.237161 -1.265057 5 7 0 -2.120081 2.019271 0.700909 6 7 0 1.556019 -1.052326 0.249751 7 7 0 -1.849519 2.725914 -0.421307 8 7 0 -3.659697 3.572194 0.623182 9 7 0 8.633969 0.988835 -1.670928 10 6 0 -1.514318 -0.222089 -0.134174 11 6 0 -0.878582 -1.580404 0.289254 12 6 0 -1.368036 0.817723 1.004599 13 6 0 -2.998791 -0.433054 -0.467716 14 6 0 -0.819065 -2.561690 -0.885904 15 6 0 0.489748 -1.407769 0.897994 16 6 0 -3.943005 -0.807268 0.486967 17 6 0 -3.470930 -0.246512 -1.766905 18 6 0 2.659368 -0.983881 1.074633 19 6 0 -5.286032 -0.989761 0.207544 20 6 0 -4.810030 -0.418926 -2.100396 21 6 0 -3.204823 2.529823 1.300444 22 6 0 2.418027 -1.299717 2.383123 23 6 0 -5.695244 -0.787655 -1.101112 24 6 0 3.954489 -0.573919 0.498167 25 6 0 -2.799903 3.644672 -0.422074 26 6 0 5.152623 -0.726660 1.207186 27 6 0 3.991148 -0.017148 -0.786165 28 6 0 6.358178 -0.324350 0.655421 29 6 0 5.191278 0.386666 -1.349552 30 6 0 6.380402 0.235401 -0.627536 31 6 0 7.626687 0.651788 -1.204654 32 1 0 -1.529849 -1.997166 1.062282 33 1 0 -0.314009 1.082020 1.108760 34 1 0 -1.736500 0.429514 1.952980 35 1 0 -0.160760 -2.178949 -1.666573 36 1 0 -1.815340 -2.714737 -1.307453 37 1 0 -0.436325 -3.526770 -0.545873 38 1 0 -1.013350 1.183827 -1.365615 39 1 0 -2.758286 0.035226 -2.532145 40 1 0 -5.982861 -1.277150 0.984409 41 1 0 -5.163882 -0.271677 -3.113435 42 1 0 -3.614329 2.120771 2.212628 43 1 0 3.102978 -1.306511 3.217963 44 1 0 -2.867342 4.390573 -1.200783 45 1 0 5.153011 -1.174044 2.194831 46 1 0 3.064974 0.097240 -1.336607 47 1 0 7.281074 -0.447419 1.210473 48 1 0 5.211030 0.819401 -2.343306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447655 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599523 4.266338 6.292767 0.000000 5 N 5.073853 3.507991 6.083189 2.957138 0.000000 6 N 2.560102 5.326259 8.705934 3.094875 4.811648 7 N 5.960406 4.644541 6.400419 2.824257 1.353483 8 N 7.159532 4.716065 5.975831 4.772973 2.188157 9 N 9.347890 12.814666 15.748738 9.487316 11.060605 10 C 3.850961 2.891566 5.669553 1.406812 2.467389 11 C 2.834394 3.106385 6.372682 2.392382 3.829940 12 C 3.663098 2.941159 6.368434 2.407166 1.449661 13 C 5.014997 2.369866 4.133616 2.419651 2.855120 14 C 3.920800 4.113491 6.398403 2.824419 5.019544 15 C 1.744963 4.151455 7.839287 3.014375 4.312152 16 C 5.234449 1.352176 3.588390 3.734437 3.370185 17 C 6.251631 3.613559 3.610532 2.746045 3.612294 18 C 2.534284 6.247397 9.963243 4.362913 5.657007 19 C 6.542913 2.333184 2.343834 4.864742 4.395558 20 C 7.400467 4.108158 2.353839 4.134008 4.585624 21 C 5.943261 3.579019 5.813018 4.189302 1.340437 22 C 1.715500 6.006880 10.147412 5.111013 5.868556 23 C 7.498077 3.587400 1.341171 4.989565 4.889571 24 C 3.981525 7.622492 11.116116 5.149081 6.608036 25 C 7.097800 5.190476 6.301195 4.032660 2.089301 26 C 4.705409 8.724526 12.423113 6.530789 7.790294 27 C 4.969012 8.021630 11.040082 4.836450 6.611014 28 C 6.079410 9.992860 13.521964 7.446831 8.796334 29 C 6.287241 9.382867 12.256994 6.008543 7.766966 30 C 6.759310 10.289096 13.447381 7.223401 8.786647 31 C 8.190314 11.682020 14.707979 8.451890 10.025002 32 H 2.775148 2.359024 6.080665 3.304543 4.075626 33 H 3.334025 3.904398 7.419081 2.568968 2.075254 34 H 3.346776 2.317696 6.385984 3.352950 2.059646 35 H 4.388135 4.965047 6.944459 2.535072 5.202784 36 H 4.787429 3.922608 5.467347 3.117140 5.151428 37 H 3.827406 4.627261 7.092548 3.850670 5.928581 38 H 5.212775 4.584445 6.350301 0.972474 2.488642 39 H 6.458889 4.491709 4.493266 2.328816 3.846606 40 H 6.949290 2.570415 2.608442 5.836264 5.086043 41 H 8.353312 5.191075 2.597686 4.752876 5.390954 42 H 5.823643 3.155229 5.824944 4.845574 2.127998 43 H 2.452356 6.816044 11.106182 6.150566 6.684065 44 H 8.043712 6.192476 6.756453 4.633341 3.130160 45 H 4.439002 8.714911 12.667348 7.041110 8.082508 46 H 4.898497 7.388309 10.112016 3.882966 5.893256 47 H 6.779918 10.859117 14.518443 8.493542 9.732725 48 H 7.108318 9.846449 12.367453 6.149177 8.028208 6 7 8 9 10 6 N 0.000000 7 N 5.130605 0.000000 8 N 6.980639 2.254749 0.000000 9 N 7.612669 10.699649 12.769922 0.000000 10 C 3.203695 2.980861 4.424119 10.335167 0.000000 11 C 2.491527 4.471241 5.864757 10.046488 1.558355 12 C 3.552038 2.430273 3.603374 10.355086 1.549004 13 C 4.652370 3.361854 4.203435 11.780941 1.536038 14 C 3.034619 5.407074 6.926115 10.128294 2.553861 15 C 1.297494 4.929509 6.487947 8.869690 2.547055 16 C 5.509590 4.206070 4.390730 12.886534 2.574251 17 C 5.475989 3.643477 4.508953 12.168150 2.548477 18 C 1.379310 6.027477 7.803346 6.864807 4.411485 19 C 6.842467 5.100130 4.860983 14.184849 3.864184 20 C 6.815495 4.634004 4.966909 13.524324 3.842719 21 C 6.049905 2.199938 1.323682 12.302873 3.533972 22 C 2.314203 6.502498 7.985715 7.765998 4.791806 23 C 7.380765 5.253276 5.111255 14.450154 4.328392 24 C 2.458301 6.739499 8.670739 5.389314 5.516475 25 C 6.441056 1.321873 1.355381 11.804513 4.085029 26 C 3.736082 7.975102 9.822332 4.831794 6.819234 27 C 2.841579 6.463041 8.567676 4.832245 5.547725 28 C 4.873936 8.822116 10.749042 3.509357 7.912655 29 C 4.224166 7.477068 9.611401 3.509702 6.841984 30 C 5.069768 8.600975 10.653735 2.595168 7.923339 31 C 6.470882 9.732117 11.800518 1.160012 9.244867 32 H 3.327989 4.960918 5.978865 10.940285 2.140711 33 H 2.964849 2.720530 4.198855 9.370253 2.164793 34 H 3.992182 3.305067 3.917076 10.999644 2.197763 35 H 2.808720 5.334818 7.110639 9.347841 2.830135 36 H 4.068728 5.512450 6.830410 11.092187 2.771369 37 H 3.274954 6.411607 7.883661 10.194443 3.500355 38 H 3.769807 1.992217 4.082005 9.654118 1.934946 39 H 5.247374 3.538545 4.824808 11.464490 2.713657 40 H 7.577927 5.923266 5.389222 15.027881 4.725702 41 H 7.554965 5.217097 5.567784 13.930197 4.711451 42 H 6.376043 3.227750 2.152911 12.898996 3.925114 43 H 3.356780 7.350644 8.733180 7.730571 5.807944 44 H 7.162075 2.101103 2.150446 12.003041 4.923920 45 H 4.091028 8.431446 10.132161 5.633755 7.126273 46 H 2.472849 5.648003 7.819033 5.649815 4.745285 47 H 5.836537 9.803085 11.670591 3.492223 8.900437 48 H 4.856585 7.561760 9.750268 3.492464 7.155087 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075252 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166625 3.088528 1.393914 3.836896 4.492086 17 C 3.567538 3.638131 1.394850 3.628857 4.912960 18 C 3.672840 4.412557 5.890417 4.293330 2.217687 19 C 4.447601 4.387824 2.448954 4.860081 5.831903 20 C 4.745075 4.797669 2.438531 4.689801 6.168938 21 C 4.829893 2.528358 3.456512 6.032865 5.414466 22 C 3.915444 4.551719 6.182257 4.770522 2.436297 23 C 5.075609 5.073066 2.792453 5.193326 6.529555 24 C 4.941178 5.524709 7.021458 5.352916 3.586029 25 C 5.612387 3.475239 4.082829 6.531293 6.171835 26 C 6.160107 6.704114 8.326887 6.588583 4.722490 27 C 5.226334 5.711803 7.009539 5.442683 4.126745 28 C 7.354077 7.817968 9.424760 7.674255 5.972529 29 C 6.587735 6.982294 8.278092 6.710588 5.511429 30 C 7.538601 7.939852 9.404341 7.728053 6.302940 31 C 8.919308 9.263550 10.706107 9.042056 7.720026 32 H 1.093349 2.820126 2.635361 2.149263 2.110249 33 H 2.842330 1.091639 3.462482 4.184542 2.624786 34 H 2.746594 1.088990 2.863069 4.224719 3.073237 35 H 2.167668 4.191983 3.541162 1.090550 2.755881 36 H 2.171105 4.245461 2.704032 1.092561 3.447548 37 H 2.163647 4.706025 4.017888 1.092471 2.726266 38 H 3.224551 2.424407 2.713393 3.781107 3.754943 39 H 3.755508 3.879904 2.130493 3.635198 4.939414 40 H 5.160316 5.068088 3.424301 5.640292 6.474503 41 H 5.626264 5.705563 3.422498 5.392911 7.024656 42 H 4.988224 2.864106 3.753019 6.272148 5.569767 43 H 4.950270 5.422298 7.181833 5.813744 3.495923 44 H 6.467453 4.458350 4.880783 7.254554 7.021089 45 H 6.338492 6.921549 8.607560 6.861646 4.845869 46 H 4.583618 5.064772 6.148612 4.728510 3.726967 47 H 8.289288 8.743573 10.415956 8.630017 6.866006 48 H 7.054985 7.381909 8.513967 7.065256 6.144657 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630827 6.796956 0.000000 19 C 1.383873 2.783067 7.992576 0.000000 20 C 2.756263 1.390731 8.135840 2.424668 0.000000 21 C 3.513237 4.145778 6.840017 4.232415 4.778863 22 C 6.655872 7.280919 1.367532 8.011351 8.551172 23 C 2.364894 2.384049 8.635503 1.385959 1.384966 24 C 7.900949 7.770109 1.475711 9.254438 9.142940 25 C 4.685383 4.171350 7.312133 5.296719 4.834275 26 C 9.124454 9.134628 2.509991 10.489711 10.501870 27 C 8.074400 7.529746 2.484106 9.380806 8.907827 28 C 10.313871 10.123492 3.780465 11.671803 11.503580 29 C 9.393264 8.695341 3.763727 10.681439 10.061755 30 C 10.435612 9.928703 4.269674 11.760275 11.305894 31 C 11.783386 11.148102 5.704807 13.093025 12.514820 32 H 2.751393 3.851867 4.310039 3.981752 4.822132 33 H 4.138315 4.472203 3.620785 5.461272 5.724136 34 H 2.923608 4.159663 4.700302 4.202388 5.157159 35 H 4.563400 3.834268 4.110416 5.585239 4.990150 36 H 3.374216 3.007359 5.356604 4.161305 3.855862 37 H 4.556233 4.632477 4.321532 5.524827 5.586102 38 H 3.997423 2.871690 4.913515 5.045308 4.186108 39 H 3.350880 1.082974 6.587746 3.866006 2.145302 40 H 2.151570 3.865455 8.647674 1.082442 3.410000 41 H 3.839309 2.163299 8.902268 3.399922 1.083116 42 H 3.414579 4.632631 7.091768 4.060833 5.146061 43 H 7.573206 8.317978 2.212406 8.918433 9.575408 44 H 5.569839 4.710347 8.037835 6.064771 5.264469 45 H 9.262226 9.535619 2.740303 10.628119 10.875724 46 H 7.297624 6.559067 2.673466 8.561850 7.928776 47 H 11.253129 11.158438 4.654720 12.618723 12.536247 48 H 9.718685 8.766119 4.630887 10.953001 10.100204 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793259 8.844618 0.000000 24 C 7.844272 2.537825 9.783698 0.000000 25 C 2.091392 7.716405 5.337567 8.016557 0.000000 26 C 8.969965 3.031375 11.090906 1.400558 9.219854 27 C 7.913469 3.763519 9.722092 1.400302 7.723980 28 C 10.000666 4.411471 12.189546 2.421721 10.039153 29 C 9.061463 4.946481 10.952494 2.422072 8.679505 30 C 10.042809 5.207789 12.128155 2.794147 9.795068 31 C 11.274934 6.618962 13.399872 4.229302 10.875825 32 H 4.832792 4.220993 4.847031 5.694017 5.970485 33 H 3.238777 3.841965 6.110394 4.618986 3.884625 34 H 2.644441 4.520548 5.145934 5.959087 4.136297 35 H 6.343662 4.880904 5.734628 4.919096 6.513711 36 H 6.019734 5.791720 4.337036 6.413602 6.495795 37 H 6.910556 4.656834 5.955441 5.393385 7.551915 38 H 3.704339 5.656446 5.086928 5.589525 3.183991 39 H 4.594687 7.261966 3.369082 7.390210 4.181176 40 H 4.723391 8.516562 2.161418 9.974061 6.027749 41 H 5.582888 9.420953 2.144300 9.812222 5.307505 42 H 1.080323 6.936723 4.875451 8.215093 3.150749 43 H 7.627757 1.079889 9.814904 2.942627 8.521038 44 H 3.135670 8.553298 5.900933 8.606393 1.080418 45 H 9.185420 2.744337 11.344478 2.162238 9.660076 46 H 7.223700 4.025720 8.807946 2.146646 6.915015 47 H 10.900738 5.074520 13.184993 3.404343 11.001661 48 H 9.328935 5.884781 11.093804 3.405026 8.709096 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453945 2.454078 1.435155 32 H 6.803721 6.149686 8.073711 7.528157 8.391181 33 H 5.758913 4.830454 6.833847 6.069184 6.967540 34 H 7.025167 6.364619 8.232604 7.674807 8.519439 35 H 6.212864 4.763071 7.164338 5.943669 7.049502 36 H 7.669965 6.423709 8.739177 7.662452 8.737035 37 H 6.492316 5.654884 7.606830 6.901507 7.786422 38 H 6.948993 5.179103 7.790931 6.255649 7.490784 39 H 8.783254 6.971804 9.664356 8.044725 9.337195 40 H 11.151308 10.208007 12.382136 11.535902 12.559317 41 H 11.193974 9.449632 12.122908 10.524924 11.819784 42 H 9.272445 8.450251 10.385297 9.655826 10.560104 43 H 2.929248 4.299342 4.257650 5.300004 5.282694 44 H 9.813472 8.163259 10.525503 8.999709 10.154547 45 H 1.084248 3.402156 2.131709 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282006 3.310863 0.000000 34 H 9.883791 2.593226 1.778188 0.000000 35 H 8.298842 3.058447 4.284843 4.731617 0.000000 36 H 10.024766 2.492400 4.744201 4.530226 1.775857 37 H 9.105301 2.474197 4.898339 4.856635 1.774409 38 H 8.657899 4.034869 2.573320 3.479225 3.482205 39 H 10.487613 4.308083 4.508487 4.616910 3.521211 40 H 13.918786 4.511518 6.141420 4.677864 6.460480 41 H 12.965141 5.798285 6.571202 6.156880 5.546379 42 H 11.840446 4.756654 3.631755 2.540474 6.742621 43 H 6.622569 5.156263 4.672218 5.294763 5.939008 44 H 11.140160 6.907500 4.774936 5.187968 7.120476 45 H 4.583583 6.827944 6.013126 7.077800 6.645031 46 H 4.597190 5.590493 4.285689 5.829746 3.961727 47 H 2.675920 8.947405 7.748214 9.090488 8.164343 48 H 2.675821 8.060430 6.520106 8.177913 6.189039 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980624 4.816084 0.000000 39 H 3.154571 4.693038 2.392671 0.000000 40 H 4.968653 6.177914 6.022878 4.948371 0.000000 41 H 4.521377 6.287910 4.732893 2.493788 4.298142 42 H 6.245756 7.042994 4.521812 5.253112 4.320224 43 H 6.830251 5.623404 6.644932 8.319760 9.356393 44 H 7.183559 8.308013 3.707786 4.555597 6.826757 45 H 7.949695 6.654882 7.500690 9.294905 11.201938 46 H 5.632542 5.100765 4.220692 5.945041 9.441365 47 H 9.706978 8.492668 8.837119 10.725152 13.291785 48 H 7.933032 7.349325 6.311228 8.010030 11.864755 41 42 43 44 45 41 H 0.000000 42 H 6.040850 0.000000 43 H 10.464150 7.607836 0.000000 44 H 5.537951 4.166697 9.360919 0.000000 45 H 11.637450 9.366023 2.294991 10.335435 0.000000 46 H 8.426582 7.829741 4.766138 7.324174 4.295011 47 H 13.175887 11.238760 4.714292 11.498290 2.454709 48 H 10.460513 10.016839 6.315940 8.906106 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8568882980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8147737668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000407 -0.000003329 -0.000002308 2 9 0.000000427 -0.000002416 -0.000000139 3 9 -0.000000428 0.000001986 0.000000392 4 8 -0.000000577 0.000001521 0.000000616 5 7 -0.000000460 -0.000000923 0.000003429 6 7 -0.000000318 -0.000000637 -0.000001397 7 7 -0.000000103 0.000000708 0.000004034 8 7 0.000000589 -0.000001239 0.000005624 9 7 -0.000000678 0.000001830 -0.000000556 10 6 0.000000165 0.000000077 0.000000153 11 6 0.000000079 -0.000000325 -0.000001608 12 6 0.000000516 -0.000001429 0.000001281 13 6 -0.000000173 0.000000714 0.000000509 14 6 -0.000000296 0.000001233 -0.000003151 15 6 0.000000260 -0.000001287 -0.000002400 16 6 0.000000554 -0.000000130 -0.000000299 17 6 -0.000000657 0.000002510 0.000000347 18 6 0.000000654 -0.000001378 -0.000001503 19 6 -0.000000515 -0.000000178 -0.000000370 20 6 -0.000000188 0.000002906 0.000000648 21 6 0.000000422 -0.000001684 0.000004645 22 6 0.000000629 -0.000003462 -0.000002324 23 6 -0.000000116 0.000001583 0.000000991 24 6 0.000000143 -0.000000840 -0.000001601 25 6 0.000000239 0.000000949 0.000005627 26 6 0.000000168 -0.000001862 -0.000002260 27 6 -0.000000174 0.000001056 -0.000000731 28 6 -0.000000004 -0.000001089 -0.000001875 29 6 -0.000000407 0.000001501 -0.000000538 30 6 -0.000000262 0.000000553 -0.000001064 31 6 0.000000381 0.000001606 -0.000000966 32 1 0.000000140 -0.000001458 -0.000002139 33 1 0.000000400 -0.000001446 0.000001787 34 1 0.000000339 -0.000002644 0.000001055 35 1 -0.000000474 0.000002209 -0.000002771 36 1 -0.000000419 0.000001740 -0.000003112 37 1 -0.000000178 0.000000699 -0.000004587 38 1 -0.000000249 0.000001908 0.000002042 39 1 -0.000000540 0.000003380 0.000000831 40 1 0.000000303 -0.000001162 -0.000000109 41 1 -0.000000747 0.000004262 0.000001005 42 1 0.000000513 -0.000002932 0.000003800 43 1 0.000000815 -0.000004391 -0.000002432 44 1 -0.000000140 0.000001701 0.000006764 45 1 0.000000474 -0.000003227 -0.000002598 46 1 -0.000000335 0.000001696 -0.000000508 47 1 0.000000334 -0.000001903 -0.000002199 48 1 -0.000000514 0.000003042 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000001859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000119 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= 7.69D-11 DEPred=-1.01D-10 R=-7.62D-01 Trust test=-7.62D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.11427326D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53088 0.46912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 -0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.013231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700337 2.596313 2 9 0 -3.549645 -1.001987 1.765924 3 9 0 -6.991704 -0.957319 -1.399690 4 8 0 -0.814813 0.237159 -1.265058 5 7 0 -2.120084 2.019273 0.700904 6 7 0 1.556017 -1.052325 0.249753 7 7 0 -1.849514 2.725918 -0.421310 8 7 0 -3.659689 3.572206 0.623178 9 7 0 8.633968 0.988832 -1.670932 10 6 0 -1.514320 -0.222089 -0.134173 11 6 0 -0.878584 -1.580402 0.289259 12 6 0 -1.368039 0.817726 1.004597 13 6 0 -2.998792 -0.433056 -0.467716 14 6 0 -0.819067 -2.561692 -0.885896 15 6 0 0.489747 -1.407765 0.897997 16 6 0 -3.943008 -0.807261 0.486968 17 6 0 -3.470927 -0.246530 -1.766908 18 6 0 2.659367 -0.983877 1.074635 19 6 0 -5.286035 -0.989760 0.207543 20 6 0 -4.810026 -0.418952 -2.100402 21 6 0 -3.204822 2.529830 1.300440 22 6 0 2.418027 -1.299707 2.383126 23 6 0 -5.695242 -0.787670 -1.101117 24 6 0 3.954488 -0.573917 0.498167 25 6 0 -2.799893 3.644683 -0.422076 26 6 0 5.152627 -0.726697 1.207170 27 6 0 3.991142 -0.017108 -0.786148 28 6 0 6.358181 -0.324387 0.655405 29 6 0 5.191272 0.386705 -1.349536 30 6 0 6.380401 0.235401 -0.627536 31 6 0 7.626687 0.651787 -1.204656 32 1 0 -1.529850 -1.997162 1.062289 33 1 0 -0.314012 1.082023 1.108761 34 1 0 -1.736506 0.429519 1.952977 35 1 0 -0.160768 -2.178950 -1.666569 36 1 0 -1.815343 -2.714745 -1.307439 37 1 0 -0.436320 -3.526769 -0.545864 38 1 0 -1.013350 1.183825 -1.365616 39 1 0 -2.758280 0.035200 -2.532150 40 1 0 -5.982864 -1.277142 0.984410 41 1 0 -5.163874 -0.271715 -3.113444 42 1 0 -3.614334 2.120779 2.212621 43 1 0 3.102979 -1.306496 3.217965 44 1 0 -2.867325 4.390587 -1.200781 45 1 0 5.153018 -1.174111 2.194800 46 1 0 3.064963 0.097310 -1.336578 47 1 0 7.281082 -0.447487 1.210443 48 1 0 5.211020 0.819469 -2.343277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447662 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599521 4.266338 6.292765 0.000000 5 N 5.073850 3.507981 6.083197 2.957139 0.000000 6 N 2.560102 5.326265 8.705931 3.094876 4.811649 7 N 5.960401 4.644536 6.400436 2.824260 1.353483 8 N 7.159528 4.716060 5.975862 4.772976 2.188156 9 N 9.347889 12.814670 15.748737 9.487318 11.060607 10 C 3.850959 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106392 6.372678 2.392383 3.829940 12 C 3.663095 2.941153 6.368438 2.407166 1.449661 13 C 5.014996 2.369866 4.133616 2.419650 2.855121 14 C 3.920801 4.113500 6.398394 2.824420 5.019544 15 C 1.744963 4.151463 7.839284 3.014375 4.312152 16 C 5.234451 1.352176 3.588390 3.734436 3.370181 17 C 6.251627 3.613560 3.610532 2.746043 3.612304 18 C 2.534284 6.247403 9.963241 4.362914 5.657008 19 C 6.542915 2.333184 2.343834 4.864741 4.395558 20 C 7.400464 4.108158 2.353839 4.134006 4.585635 21 C 5.943258 3.579010 5.813036 4.189303 1.340436 22 C 1.715500 6.006887 10.147412 5.111013 5.868556 23 C 7.498076 3.587400 1.341171 4.989564 4.889578 24 C 3.981525 7.622498 11.116114 5.149081 6.608038 25 C 7.097795 5.190473 6.301225 4.032664 2.089301 26 C 4.705410 8.724536 12.423111 6.530793 7.790313 27 C 4.969010 8.021629 11.040079 4.836446 6.610994 28 C 6.079410 9.992869 13.521962 7.446835 8.796351 29 C 6.287239 9.382867 12.256991 6.008540 7.766949 30 C 6.759309 10.289101 13.447379 7.223402 8.786648 31 C 8.190313 11.682025 14.707978 8.451892 10.025004 32 H 2.775147 2.359035 6.080663 3.304544 4.075626 33 H 3.334019 3.904393 7.419085 2.568971 2.075254 34 H 3.346776 2.317687 6.385985 3.352949 2.059646 35 H 4.388140 4.965052 6.944444 2.535068 5.202781 36 H 4.787429 3.922615 5.467337 3.117145 5.151431 37 H 3.827406 4.627276 7.092542 3.850669 5.928582 38 H 5.212771 4.584442 6.350305 0.972474 2.488641 39 H 6.458883 4.491709 4.493266 2.328814 3.846619 40 H 6.949294 2.570414 2.608443 5.836263 5.086040 41 H 8.353307 5.191075 2.597685 4.752875 5.390968 42 H 5.823644 3.155216 5.824956 4.845574 2.127998 43 H 2.452357 6.816051 11.106182 6.150565 6.684064 44 H 8.043706 6.192476 6.756491 4.633347 3.130160 45 H 4.439003 8.714925 12.667345 7.041115 8.082539 46 H 4.898495 7.388303 10.112012 3.882955 5.893215 47 H 6.779918 10.859129 14.518442 8.493548 9.732752 48 H 7.108315 9.846446 12.367450 6.149171 8.028178 6 7 8 9 10 6 N 0.000000 7 N 5.130603 0.000000 8 N 6.980639 2.254749 0.000000 9 N 7.612669 10.699646 12.769916 0.000000 10 C 3.203695 2.980864 4.424123 10.335168 0.000000 11 C 2.491528 4.471243 5.864761 10.046489 1.558355 12 C 3.552039 2.430273 3.603374 10.355089 1.549004 13 C 4.652369 3.361861 4.203446 11.780942 1.536038 14 C 3.034619 5.407077 6.926120 10.128296 2.553860 15 C 1.297494 4.929508 6.487947 8.869690 2.547055 16 C 5.509592 4.206072 4.390735 12.886536 2.574251 17 C 5.475984 3.643496 4.508979 12.168148 2.548477 18 C 1.379310 6.027474 7.803344 6.864806 4.411485 19 C 6.842468 5.100137 4.860996 14.184850 3.864184 20 C 6.815489 4.634025 4.966941 13.524321 3.842719 21 C 6.049907 2.199939 1.323682 12.302873 3.533974 22 C 2.314203 6.502494 7.985711 7.765997 4.791806 23 C 7.380763 5.253291 5.111281 14.450153 4.328392 24 C 2.458301 6.739495 8.670736 5.389314 5.516475 25 C 6.441055 1.321873 1.355381 11.804505 4.085035 26 C 3.736078 7.975116 9.822348 4.831795 6.819238 27 C 2.841584 6.463015 8.567648 4.832245 5.547720 28 C 4.873933 8.822128 10.749056 3.509358 7.912659 29 C 4.224169 7.477044 9.611375 3.509702 6.841981 30 C 5.069768 8.600971 10.653730 2.595168 7.923340 31 C 6.470883 9.732114 11.800513 1.160012 9.244868 32 H 3.327989 4.960921 5.978870 10.940286 2.140711 33 H 2.964852 2.720528 4.198851 9.370257 2.164794 34 H 3.992186 3.305066 3.917076 10.999649 2.197762 35 H 2.808723 5.334817 7.110639 9.347847 2.830131 36 H 4.068730 5.512460 6.830421 11.092191 2.771372 37 H 3.274949 6.411609 7.883668 10.194437 3.500355 38 H 3.769805 1.992219 4.082006 9.654118 1.934946 39 H 5.247367 3.538568 4.824836 11.464485 2.713655 40 H 7.577928 5.923269 5.389230 15.027883 4.725701 41 H 7.554958 5.217123 5.567823 13.930193 4.711450 42 H 6.376046 3.227750 2.152911 12.898999 3.925116 43 H 3.356780 7.350637 8.733173 7.730568 5.807944 44 H 7.162073 2.101104 2.150446 12.003029 4.923927 45 H 4.091021 8.431472 10.132193 5.633757 7.126279 46 H 2.472858 5.647954 7.818983 5.649815 4.745274 47 H 5.836533 9.803107 11.670616 3.492224 8.900444 48 H 4.856590 7.561723 9.750225 3.492464 7.155081 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075250 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166628 3.088525 1.393913 3.836898 4.492089 17 C 3.567532 3.638135 1.394850 3.628846 4.912955 18 C 3.672840 4.412559 5.890417 4.293330 2.217687 19 C 4.447602 4.387823 2.448954 4.860080 5.831904 20 C 4.745069 4.797673 2.438531 4.689788 6.168933 21 C 4.829895 2.528359 3.456518 6.032867 5.414468 22 C 3.915445 4.551720 6.182257 4.770522 2.436298 23 C 5.075605 5.073068 2.792453 5.193319 6.529553 24 C 4.941178 5.524711 7.021458 5.352916 3.586028 25 C 5.612392 3.475239 4.082842 6.531301 6.171835 26 C 6.160103 6.704130 8.326889 6.588570 4.722488 27 C 5.226339 5.711789 7.009535 5.442699 4.126747 28 C 7.354074 7.817982 9.424763 7.674245 5.972527 29 C 6.587739 6.982283 8.278089 6.710602 5.511430 30 C 7.538601 7.939854 9.404341 7.728054 6.302940 31 C 8.919309 9.263553 10.706108 9.042058 7.720027 32 H 1.093349 2.820125 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462482 4.184543 2.624785 34 H 2.746593 1.088989 2.863067 4.224717 3.073239 35 H 2.167668 4.191980 3.541155 1.090550 2.755884 36 H 2.171105 4.245462 2.704033 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092471 2.726263 38 H 3.224550 2.424405 2.713394 3.781107 3.754941 39 H 3.755500 3.879909 2.130492 3.635182 4.939406 40 H 5.160318 5.068086 3.424301 5.640294 6.474506 41 H 5.626257 5.705568 3.422498 5.392894 7.024649 42 H 4.988225 2.864107 3.753021 6.272149 5.569770 43 H 4.950271 5.422297 7.181834 5.813745 3.495924 44 H 6.467459 4.458351 4.880799 7.254564 7.021089 45 H 6.338484 6.921574 8.607564 6.861623 4.845863 46 H 4.583626 5.064742 6.148604 4.728541 3.726971 47 H 8.289284 8.743594 10.415960 8.630001 6.866003 48 H 7.054991 7.381889 8.513962 7.065279 6.144660 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630830 6.796952 0.000000 19 C 1.383873 2.783068 7.992578 0.000000 20 C 2.756263 1.390731 8.135836 2.424668 0.000000 21 C 3.513236 4.145794 6.840018 4.232420 4.778882 22 C 6.655876 7.280917 1.367531 8.011354 8.551169 23 C 2.364894 2.384049 8.635502 1.385959 1.384967 24 C 7.900951 7.770106 1.475710 9.254440 9.142936 25 C 4.685390 4.171379 7.312129 5.296733 4.834309 26 C 9.124459 9.134626 2.509990 10.489715 10.501866 27 C 8.074398 7.529741 2.484105 9.380804 8.907822 28 C 10.313876 10.123490 3.780464 11.671807 11.503576 29 C 9.393262 8.695337 3.763727 10.681437 10.061751 30 C 10.435614 9.928700 4.269674 11.760276 11.305890 31 C 11.783388 11.148100 5.704807 13.093027 12.514817 32 H 2.751397 3.851863 4.310040 3.981755 4.822127 33 H 4.138313 4.472208 3.620787 5.461272 5.724141 34 H 2.923603 4.159664 4.700306 4.202385 5.157161 35 H 4.563397 3.834250 4.110421 5.585233 4.990131 36 H 3.374219 3.007351 5.356605 4.161304 3.855850 37 H 4.556241 4.632468 4.321527 5.524833 5.586092 38 H 3.997422 2.871695 4.913513 5.045308 4.186114 39 H 3.350879 1.082974 6.587740 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410000 41 H 3.839308 2.163299 8.902263 3.399921 1.083116 42 H 3.414575 4.632642 7.091772 4.060834 5.146074 43 H 7.573209 8.317976 2.212405 8.918436 9.575406 44 H 5.569849 4.710381 8.037830 6.064789 5.264510 45 H 9.262233 9.535616 2.740302 10.628123 10.875719 46 H 7.297618 6.559061 2.673466 8.561846 7.928771 47 H 11.253135 11.158437 4.654719 12.618728 12.536243 48 H 9.718681 8.766114 4.630887 10.952997 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888686 0.000000 23 C 4.793274 8.844618 0.000000 24 C 7.844273 2.537825 9.783696 0.000000 25 C 2.091393 7.716400 5.337593 8.016551 0.000000 26 C 8.969984 3.031378 11.090905 1.400558 9.219868 27 C 7.913447 3.763516 9.722089 1.400302 7.723950 28 C 10.000683 4.411472 12.189546 2.421720 10.039163 29 C 9.061443 4.946477 10.952491 2.422072 8.679477 30 C 10.042808 5.207787 12.128154 2.794147 9.795060 31 C 11.274934 6.618961 13.399871 4.229302 10.875818 32 H 4.832794 4.220993 4.847029 5.694017 5.970490 33 H 3.238776 3.841964 6.110397 4.618989 3.884622 34 H 2.644441 4.520553 5.145933 5.959092 4.136296 35 H 6.343660 4.880909 5.734615 4.919100 6.513712 36 H 6.019739 5.791720 4.337027 6.413604 6.495809 37 H 6.910560 4.656831 5.955438 5.393379 7.551922 38 H 3.704339 5.656443 5.086931 5.589523 3.183995 39 H 4.594706 7.261960 3.369083 7.390203 4.181209 40 H 4.723392 8.516565 2.161418 9.974063 6.027758 41 H 5.582912 9.420948 2.144300 9.812217 5.307546 42 H 1.080323 6.936726 4.875460 8.215096 3.150750 43 H 7.627755 1.079889 9.814904 2.942625 8.521030 44 H 3.135670 8.553291 5.900966 8.606385 1.080418 45 H 9.185454 2.744343 11.344477 2.162237 9.660104 46 H 7.223658 4.025715 8.807942 2.146646 6.914963 47 H 10.900766 5.074522 13.184993 3.404343 11.001683 48 H 9.328902 5.884777 11.093801 3.405026 8.709051 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803717 6.149690 8.073709 7.528161 8.391181 33 H 5.758932 4.830437 6.833863 6.069172 6.967543 34 H 7.025185 6.364608 8.232620 7.674799 8.519443 35 H 6.212856 4.763093 7.164333 5.943688 7.049508 36 H 7.669954 6.423726 8.739169 7.662468 8.737039 37 H 6.492292 5.654899 7.606809 6.901518 7.786416 38 H 6.948999 5.179089 7.790937 6.255637 7.490783 39 H 8.783248 6.971797 9.664351 8.044719 9.337190 40 H 11.151313 10.208005 12.382140 11.535901 12.559318 41 H 11.193967 9.449627 12.122902 10.524920 11.819780 42 H 9.272467 8.450233 10.385318 9.655810 10.560107 43 H 2.929253 4.299334 4.257652 5.299996 5.282691 44 H 9.813483 8.163226 10.525511 8.999677 10.154536 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282010 3.310861 0.000000 34 H 9.883796 2.593223 1.778188 0.000000 35 H 8.298848 3.058448 4.284844 4.731615 0.000000 36 H 10.024771 2.492398 4.744204 4.530224 1.775857 37 H 9.105295 2.474200 4.898338 4.856635 1.774408 38 H 8.657899 4.034869 2.573320 3.479223 3.482201 39 H 10.487609 4.308077 4.508494 4.616912 3.521188 40 H 13.918787 4.511522 6.141417 4.677859 6.460476 41 H 12.965137 5.798279 6.571209 6.156882 5.546356 42 H 11.840450 4.756655 3.631755 2.540475 6.742618 43 H 6.622566 5.156264 4.672215 5.294767 5.939014 44 H 11.140149 6.907507 4.774933 5.187968 7.120479 45 H 4.583584 6.827937 6.013156 7.077828 6.645013 46 H 4.597191 5.590500 4.285653 5.829721 3.961767 47 H 2.675920 8.947400 7.748238 9.090512 8.164331 48 H 2.675821 8.060436 6.520083 8.177896 6.189068 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980631 4.816083 0.000000 39 H 3.154560 4.693022 2.392681 0.000000 40 H 4.968653 6.177922 6.022877 4.948371 0.000000 41 H 4.521361 6.287894 4.732901 2.493789 4.298143 42 H 6.245757 7.042997 4.521811 5.253124 4.320220 43 H 6.830252 5.623402 6.644928 8.319755 9.356397 44 H 7.183578 8.308022 3.707791 4.555637 6.826770 45 H 7.949672 6.654843 7.500701 9.294898 11.201943 46 H 5.632574 5.100800 4.220664 5.945033 9.441360 47 H 9.706964 8.492637 8.837130 10.725147 13.291791 48 H 7.933058 7.349349 6.311209 8.010025 11.864751 41 42 43 44 45 41 H 0.000000 42 H 6.040867 0.000000 43 H 10.464146 7.607839 0.000000 44 H 5.538003 4.166697 9.360908 0.000000 45 H 11.637441 9.366060 2.295006 10.335460 0.000000 46 H 8.426577 7.829703 4.766128 7.324119 4.295011 47 H 13.175881 11.238792 4.714296 11.498310 2.454710 48 H 10.460510 10.016810 6.315930 8.906056 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833836 0.0627087 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8564652480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8143507413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1515 418. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1630 981. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000003499 -0.000002372 2 9 0.000000398 -0.000002318 -0.000000276 3 9 -0.000000338 0.000002059 0.000000483 4 8 -0.000000353 0.000001632 0.000000638 5 7 0.000000064 -0.000000969 0.000003406 6 7 -0.000000256 -0.000000586 -0.000001695 7 7 0.000000121 0.000000728 0.000004057 8 7 0.000000424 -0.000001009 0.000005803 9 7 -0.000000312 0.000001973 -0.000000651 10 6 0.000000073 0.000000117 0.000000156 11 6 0.000000141 -0.000000465 -0.000001714 12 6 0.000000376 -0.000001414 0.000001491 13 6 -0.000000125 0.000000713 0.000000300 14 6 -0.000000288 0.000001189 -0.000003154 15 6 0.000000240 -0.000001127 -0.000002036 16 6 0.000000183 -0.000000528 -0.000000082 17 6 -0.000000535 0.000002497 0.000000492 18 6 0.000000255 -0.000001489 -0.000001694 19 6 -0.000000119 -0.000000164 -0.000000043 20 6 -0.000000381 0.000002928 0.000000707 21 6 0.000000208 -0.000001477 0.000004348 22 6 0.000000506 -0.000003385 -0.000002054 23 6 -0.000000283 0.000001591 0.000000528 24 6 0.000000187 -0.000000814 -0.000001578 25 6 -0.000000039 0.000000645 0.000005746 26 6 0.000000450 -0.000001795 -0.000002027 27 6 -0.000000150 0.000000994 -0.000001030 28 6 0.000000107 -0.000000911 -0.000002107 29 6 0.000000017 0.000001529 -0.000000458 30 6 -0.000000014 0.000000670 -0.000001185 31 6 -0.000000667 0.000001229 -0.000000596 32 1 0.000000194 -0.000001429 -0.000002200 33 1 0.000000327 -0.000001471 0.000001686 34 1 0.000000440 -0.000002645 0.000001108 35 1 -0.000000471 0.000002203 -0.000002754 36 1 -0.000000387 0.000001763 -0.000003101 37 1 -0.000000220 0.000000719 -0.000004543 38 1 -0.000000262 0.000001921 0.000001957 39 1 -0.000000587 0.000003443 0.000000841 40 1 0.000000238 -0.000001191 -0.000000159 41 1 -0.000000754 0.000004310 0.000001001 42 1 0.000000597 -0.000002914 0.000003788 43 1 0.000000787 -0.000004441 -0.000002410 44 1 -0.000000140 0.000001651 0.000006718 45 1 0.000000446 -0.000003108 -0.000002626 46 1 -0.000000362 0.000001590 -0.000000519 47 1 0.000000236 -0.000001813 -0.000002175 48 1 -0.000000551 0.000002869 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000103 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= -1.41D-11 DEPred=-5.01D-11 R= 2.81D-01 Trust test= 2.81D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.95133221D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215199D-03 Quartic linear search produced a step of -0.36341. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 0.00000 -0.00000 0.00000 -0.00000 3.24183 R3 2.55524 0.00000 -0.00000 0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 -0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00232 D100 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D101 -3.13070 0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D102 0.02392 -0.00000 -0.00000 -0.00000 -0.00000 0.02392 D103 0.00928 0.00000 -0.00000 0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 -0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 -0.00000 0.00000 0.00000 3.13288 D106 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D107 -0.00713 0.00000 -0.00000 0.00000 0.00000 -0.00713 D108 3.13707 -0.00000 0.00000 -0.00000 -0.00000 3.13707 D109 -0.00524 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 -0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D116 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D120 -0.00490 0.00000 -0.00000 0.00000 0.00000 -0.00490 D121 0.00318 0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D123 -3.14045 0.00000 0.00000 -0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.890667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700322 2.596315 2 9 0 -3.549646 -1.002004 1.765918 3 9 0 -6.991702 -0.957318 -1.399699 4 8 0 -0.814812 0.237169 -1.265051 5 7 0 -2.120092 2.019272 0.700913 6 7 0 1.556020 -1.052324 0.249752 7 7 0 -1.849525 2.725920 -0.421298 8 7 0 -3.659704 3.572198 0.623190 9 7 0 8.633976 0.988807 -1.670940 10 6 0 -1.514320 -0.222086 -0.134171 11 6 0 -0.878581 -1.580399 0.289258 12 6 0 -1.368044 0.817726 1.004604 13 6 0 -2.998791 -0.433054 -0.467717 14 6 0 -0.819062 -2.561684 -0.885901 15 6 0 0.489749 -1.407760 0.897996 16 6 0 -3.943007 -0.807269 0.486963 17 6 0 -3.470926 -0.246519 -1.766908 18 6 0 2.659369 -0.983872 1.074634 19 6 0 -5.286034 -0.989768 0.207536 20 6 0 -4.810024 -0.418941 -2.100404 21 6 0 -3.204834 2.529823 1.300450 22 6 0 2.418027 -1.299693 2.383127 23 6 0 -5.695241 -0.787669 -1.101123 24 6 0 3.954492 -0.573917 0.498166 25 6 0 -2.799907 3.644681 -0.422063 26 6 0 5.152627 -0.726677 1.207178 27 6 0 3.991150 -0.017133 -0.786161 28 6 0 6.358183 -0.324374 0.655411 29 6 0 5.191281 0.386672 -1.349551 30 6 0 6.380407 0.235389 -0.627541 31 6 0 7.626693 0.651767 -1.204663 32 1 0 -1.529847 -1.997162 1.062286 33 1 0 -0.314019 1.082026 1.108771 34 1 0 -1.736513 0.429514 1.952982 35 1 0 -0.160765 -2.178938 -1.666573 36 1 0 -1.815338 -2.714740 -1.307443 37 1 0 -0.436312 -3.526761 -0.545872 38 1 0 -1.013352 1.183835 -1.365606 39 1 0 -2.758279 0.035219 -2.532147 40 1 0 -5.982863 -1.277158 0.984399 41 1 0 -5.163872 -0.271696 -3.113445 42 1 0 -3.614344 2.120769 2.212630 43 1 0 3.102977 -1.306478 3.217967 44 1 0 -2.867342 4.390586 -1.200768 45 1 0 5.153016 -1.174071 2.194817 46 1 0 3.064974 0.097269 -1.336598 47 1 0 7.281081 -0.447457 1.210457 48 1 0 5.211033 0.819416 -2.343300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447658 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599515 4.266338 6.292766 0.000000 5 N 5.073840 3.507986 6.083193 2.957138 0.000000 6 N 2.560102 5.326267 8.705933 3.094877 4.811658 7 N 5.960391 4.644539 6.400429 2.824258 1.353484 8 N 7.159518 4.716064 5.975852 4.772975 2.188156 9 N 9.347889 12.814678 15.748739 9.487323 11.060630 10 C 3.850954 2.891567 5.669553 1.406811 2.467389 11 C 2.834394 3.106389 6.372680 2.392383 3.829940 12 C 3.663086 2.941156 6.368436 2.407166 1.449661 13 C 5.014993 2.369866 4.133616 2.419650 2.855120 14 C 3.920806 4.113494 6.398394 2.824421 5.019544 15 C 1.744963 4.151462 7.839286 3.014373 4.312153 16 C 5.234449 1.352176 3.588390 3.734436 3.370182 17 C 6.251626 3.613560 3.610532 2.746044 3.612299 18 C 2.534284 6.247405 9.963242 4.362912 5.657013 19 C 6.542914 2.333184 2.343834 4.864742 4.395558 20 C 7.400463 4.108158 2.353839 4.134007 4.585629 21 C 5.943248 3.579016 5.813031 4.189304 1.340437 22 C 1.715500 6.006886 10.147412 5.111007 5.868552 23 C 7.498076 3.587400 1.341171 4.989564 4.889574 24 C 3.981525 7.622502 11.116116 5.149082 6.608049 25 C 7.097785 5.190476 6.301215 4.032663 2.089301 26 C 4.705409 8.724537 12.423113 6.530792 7.790314 27 C 4.969011 8.021638 11.040082 4.836453 6.611023 28 C 6.079410 9.992871 13.521964 7.446835 8.796357 29 C 6.287240 9.382876 12.256994 6.008548 7.766979 30 C 6.759310 10.289107 13.447381 7.223406 8.786667 31 C 8.190313 11.682032 14.707980 8.451896 10.025025 32 H 2.775148 2.359030 6.080666 3.304544 4.075625 33 H 3.334007 3.904395 7.419083 2.568971 2.075254 34 H 3.346768 2.317690 6.385983 3.352949 2.059646 35 H 4.388145 4.965046 6.944442 2.535068 5.202780 36 H 4.787432 3.922606 5.467337 3.117148 5.151431 37 H 3.827415 4.627270 7.092545 3.850669 5.928582 38 H 5.212762 4.584443 6.350304 0.972474 2.488641 39 H 6.458881 4.491709 4.493266 2.328815 3.846613 40 H 6.949293 2.570414 2.608443 5.836263 5.086041 41 H 8.353308 5.191075 2.597685 4.752876 5.390961 42 H 5.823634 3.155225 5.824953 4.845575 2.127998 43 H 2.452357 6.816050 11.106182 6.150559 6.684058 44 H 8.043696 6.192478 6.756478 4.633345 3.130160 45 H 4.439002 8.714923 12.667347 7.041111 8.082530 46 H 4.898496 7.388315 10.112016 3.882966 5.893256 47 H 6.779918 10.859130 14.518443 8.493547 9.732752 48 H 7.108316 9.846458 12.367453 6.149182 8.028218 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.980648 2.254749 0.000000 9 N 7.612669 10.699671 12.769946 0.000000 10 C 3.203699 2.980863 4.424122 10.335175 0.000000 11 C 2.491527 4.471242 5.864760 10.046489 1.558355 12 C 3.552048 2.430273 3.603374 10.355106 1.549004 13 C 4.652372 3.361858 4.203443 11.780947 1.536038 14 C 3.034616 5.407076 6.926118 10.128288 2.553860 15 C 1.297494 4.929508 6.487948 8.869690 2.547054 16 C 5.509594 4.206071 4.390734 12.886541 2.574251 17 C 5.475987 3.643488 4.508970 12.168151 2.548477 18 C 1.379310 6.027479 7.803350 6.864806 4.411487 19 C 6.842470 5.100134 4.860993 14.184855 3.864184 20 C 6.815492 4.634015 4.966930 13.524323 3.842719 21 C 6.049915 2.199939 1.323682 12.302898 3.533974 22 C 2.314203 6.502489 7.985708 7.765998 4.791803 23 C 7.380765 5.253285 5.111272 14.450156 4.328392 24 C 2.458302 6.739507 8.670749 5.389313 5.516479 25 C 6.441063 1.321873 1.355381 11.804535 4.085034 26 C 3.736080 7.975118 9.822350 4.831794 6.819239 27 C 2.841582 6.463045 8.567680 4.832244 5.547729 28 C 4.873934 8.822135 10.749064 3.509357 7.912661 29 C 4.224168 7.477078 9.611411 3.509702 6.841990 30 C 5.069768 8.600992 10.653753 2.595168 7.923346 31 C 6.470882 9.732137 11.800540 1.160012 9.244875 32 H 3.327989 4.960919 5.978868 10.940285 2.140711 33 H 2.964863 2.720530 4.198852 9.370277 2.164794 34 H 3.992194 3.305066 3.917075 10.999667 2.197762 35 H 2.808721 5.334815 7.110637 9.347839 2.830131 36 H 4.068727 5.512459 6.830419 11.092185 2.771372 37 H 3.274942 6.411608 7.883666 10.194423 3.500355 38 H 3.769809 1.992218 4.082006 9.654129 1.934946 39 H 5.247370 3.538558 4.824826 11.464488 2.713656 40 H 7.577930 5.923268 5.389230 15.027888 4.725701 41 H 7.554960 5.217112 5.567808 13.930193 4.711450 42 H 6.376055 3.227750 2.152911 12.899023 3.925116 43 H 3.356780 7.350630 8.733167 7.730569 5.807940 44 H 7.162082 2.101103 2.150446 12.003061 4.923925 45 H 4.091024 8.431463 10.132182 5.633756 7.126277 46 H 2.472855 5.647998 7.819028 5.649815 4.745288 47 H 5.836535 9.803108 11.670617 3.492224 8.900444 48 H 4.856588 7.561767 9.750274 3.492464 7.155093 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075250 0.000000 15 C 1.507546 2.900956 3.871064 2.495359 0.000000 16 C 3.166627 3.088526 1.393913 3.836895 4.492089 17 C 3.567535 3.638133 1.394850 3.628849 4.912957 18 C 3.672840 4.412564 5.890418 4.293329 2.217687 19 C 4.447601 4.387823 2.448954 4.860077 5.831905 20 C 4.745072 4.797671 2.438531 4.689791 6.168935 21 C 4.829895 2.528359 3.456517 6.032867 5.414469 22 C 3.915445 4.551717 6.182256 4.770525 2.436298 23 C 5.075607 5.073067 2.792453 5.193319 6.529555 24 C 4.941178 5.524721 7.021461 5.352913 3.586029 25 C 5.612391 3.475239 4.082837 6.531298 6.171835 26 C 6.160105 6.704131 8.326891 6.588574 4.722489 27 C 5.226338 5.711812 7.009542 5.442686 4.126747 28 C 7.354075 7.817987 9.424765 7.674246 5.972528 29 C 6.587738 6.982307 8.278096 6.710589 5.511430 30 C 7.538601 7.939869 9.404345 7.728048 6.302940 31 C 8.919308 9.263569 10.706113 9.042050 7.720026 32 H 1.093349 2.820124 2.635363 2.149263 2.110250 33 H 2.842330 1.091639 3.462482 4.184544 2.624786 34 H 2.746593 1.088989 2.863067 4.224717 3.073241 35 H 2.167668 4.191981 3.541152 1.090550 2.755885 36 H 2.171105 4.245462 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017889 1.092470 2.726263 38 H 3.224550 2.424405 2.713393 3.781108 3.754940 39 H 3.755504 3.879907 2.130493 3.635188 4.939408 40 H 5.160317 5.068086 3.424301 5.640289 6.474506 41 H 5.626260 5.705565 3.422498 5.392900 7.024651 42 H 4.988226 2.864107 3.753022 6.272149 5.569771 43 H 4.950271 5.422292 7.181832 5.813748 3.495924 44 H 6.467457 4.458350 4.880793 7.254561 7.021089 45 H 6.338487 6.921567 8.607563 6.861633 4.845865 46 H 4.583623 5.064774 6.148613 4.728520 3.726970 47 H 8.289286 8.743594 10.415961 8.630006 6.866004 48 H 7.054989 7.381919 8.513971 7.065260 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630831 6.796953 0.000000 19 C 1.383873 2.783068 7.992579 0.000000 20 C 2.756263 1.390731 8.135838 2.424668 0.000000 21 C 3.513238 4.145789 6.840024 4.232420 4.778875 22 C 6.655875 7.280916 1.367532 8.011354 8.551169 23 C 2.364894 2.384049 8.635504 1.385959 1.384966 24 C 7.900954 7.770108 1.475710 9.254443 9.142938 25 C 4.685388 4.171368 7.312134 5.296729 4.834296 26 C 9.124460 9.134627 2.509990 10.489716 10.501867 27 C 8.074405 7.529745 2.484106 9.380809 8.907825 28 C 10.313878 10.123491 3.780464 11.671809 11.503578 29 C 9.393269 8.695341 3.763727 10.681443 10.061754 30 C 10.435619 9.928703 4.269674 11.760280 11.305893 31 C 11.783394 11.148103 5.704807 13.093031 12.514819 32 H 2.751397 3.851867 4.310040 3.981756 4.822132 33 H 4.138313 4.472206 3.620792 5.461272 5.724139 34 H 2.923604 4.159663 4.700312 4.202385 5.157159 35 H 4.563393 3.834250 4.110421 5.585229 4.990131 36 H 3.374213 3.007356 5.356604 4.161299 3.855855 37 H 4.556238 4.632473 4.321524 5.524831 5.586097 38 H 3.997422 2.871693 4.913513 5.045308 4.186112 39 H 3.350880 1.082974 6.587741 3.866006 2.145302 40 H 2.151569 3.865455 8.647679 1.082442 3.410000 41 H 3.839308 2.163299 8.902264 3.399921 1.083116 42 H 3.414578 4.632639 7.091777 4.060836 5.146070 43 H 7.573209 8.317974 2.212406 8.918436 9.575405 44 H 5.569846 4.710368 8.037835 6.064783 5.264494 45 H 9.262232 9.535617 2.740302 10.628123 10.875721 46 H 7.297627 6.559066 2.673466 8.561853 7.928774 47 H 11.253136 11.158438 4.654719 12.618729 12.536245 48 H 9.718691 8.766120 4.630887 10.953005 10.100203 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793269 8.844618 0.000000 24 C 7.844285 2.537825 9.783698 0.000000 25 C 2.091393 7.716396 5.337584 8.016564 0.000000 26 C 8.969986 3.031377 11.090907 1.400558 9.219870 27 C 7.913477 3.763517 9.722093 1.400302 7.723983 28 C 10.000690 4.411472 12.189548 2.421720 10.039172 29 C 9.061476 4.946479 10.952495 2.422072 8.679513 30 C 10.042829 5.207788 12.128157 2.794147 9.795084 31 C 11.274957 6.618961 13.399874 4.229302 10.875845 32 H 4.832794 4.220994 4.847032 5.694017 5.970488 33 H 3.238776 3.841958 6.110396 4.619001 3.884623 34 H 2.644440 4.520551 5.145932 5.959102 4.136296 35 H 6.343659 4.880913 5.734612 4.919098 6.513710 36 H 6.019738 5.791722 4.337028 6.413602 6.495806 37 H 6.910560 4.656835 5.955440 5.393372 7.551920 38 H 3.704339 5.656437 5.086930 5.589527 3.183994 39 H 4.594699 7.261959 3.369083 7.390205 4.181196 40 H 4.723394 8.516566 2.161418 9.974066 6.027756 41 H 5.582903 9.420948 2.144300 9.812218 5.307530 42 H 1.080323 6.936723 4.875459 8.215107 3.150750 43 H 7.627749 1.079889 9.814904 2.942626 8.521024 44 H 3.135670 8.553286 5.900954 8.606398 1.080418 45 H 9.185443 2.744341 11.344478 2.162238 9.660094 46 H 7.223699 4.025717 8.807946 2.146646 6.915008 47 H 10.900767 5.074521 13.184994 3.404343 11.001684 48 H 9.328945 5.884779 11.093806 3.405026 8.709101 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720181 2.453944 2.454078 1.435155 32 H 6.803719 6.149689 8.073709 7.528160 8.391181 33 H 5.758933 4.830466 6.833870 6.069200 6.967561 34 H 7.025187 6.364631 8.232627 7.674822 8.519459 35 H 6.212861 4.763079 7.164336 5.943674 7.049503 36 H 7.669958 6.423715 8.739170 7.662457 8.737034 37 H 6.492295 5.654878 7.606808 6.901497 7.786404 38 H 6.948998 5.179105 7.790939 6.255654 7.490792 39 H 8.783249 6.971800 9.664352 8.044723 9.337193 40 H 11.151314 10.208011 12.382143 11.535907 12.559323 41 H 11.193969 9.449628 12.122904 10.524921 11.819781 42 H 9.272468 8.450261 10.385324 9.655841 10.560127 43 H 2.929251 4.299338 4.257651 5.299999 5.282692 44 H 9.813485 8.163259 10.525519 8.999715 10.154561 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282029 3.310860 0.000000 34 H 9.883813 2.593222 1.778188 0.000000 35 H 8.298841 3.058448 4.284846 4.731615 0.000000 36 H 10.024764 2.492397 4.744205 4.530222 1.775857 37 H 9.105282 2.474200 4.898339 4.856635 1.774408 38 H 8.657909 4.034869 2.573320 3.479223 3.482201 39 H 10.487612 4.308081 4.508492 4.616910 3.521191 40 H 13.918792 4.511521 6.141418 4.677860 6.460471 41 H 12.965138 5.798284 6.571206 6.156880 5.546358 42 H 11.840472 4.756655 3.631754 2.540474 6.742618 43 H 6.622567 5.156264 4.672207 5.294763 5.939018 44 H 11.140178 6.907505 4.774935 5.187967 7.120476 45 H 4.583583 6.827939 6.013147 7.077822 6.645025 46 H 4.597191 5.590498 4.285694 5.829752 3.961741 47 H 2.675919 8.947402 7.748239 9.090513 8.164337 48 H 2.675821 8.060434 6.520119 8.177925 6.189047 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980634 4.816083 0.000000 39 H 3.154569 4.693029 2.392677 0.000000 40 H 4.968646 6.177919 6.022877 4.948371 0.000000 41 H 4.521369 6.287902 4.732898 2.493788 4.298143 42 H 6.245757 7.042998 4.521811 5.253120 4.320225 43 H 6.830254 5.623407 6.644921 8.319753 9.356398 44 H 7.183574 8.308019 3.707790 4.555621 6.826767 45 H 7.949682 6.654856 7.500695 9.294899 11.201943 46 H 5.632556 5.100769 4.220689 5.945037 9.441368 47 H 9.706969 8.492641 8.837129 10.725149 13.291792 48 H 7.933042 7.349320 6.311232 8.010029 11.864759 41 42 43 44 45 41 H 0.000000 42 H 6.040861 0.000000 43 H 10.464146 7.607833 0.000000 44 H 5.537983 4.166697 9.360901 0.000000 45 H 11.637444 9.366049 2.295000 10.335451 0.000000 46 H 8.426578 7.829742 4.766132 7.324165 4.295011 47 H 13.175882 11.238791 4.714294 11.498311 2.454709 48 H 10.460511 10.016850 6.315934 8.906109 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833841 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8563594605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8142449502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3165 2913. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000491 -0.000003484 -0.000002273 2 9 0.000000388 -0.000002289 -0.000000259 3 9 -0.000000406 0.000002035 0.000000446 4 8 -0.000000429 0.000001685 0.000000642 5 7 0.000000015 -0.000000940 0.000003390 6 7 0.000000002 -0.000000566 -0.000001591 7 7 -0.000000038 0.000000554 0.000004286 8 7 0.000000354 -0.000000849 0.000005736 9 7 -0.000000509 0.000001904 -0.000000572 10 6 0.000000042 0.000000184 0.000000167 11 6 0.000000058 -0.000000428 -0.000001749 12 6 0.000000320 -0.000001347 0.000001446 13 6 -0.000000171 0.000000655 0.000000432 14 6 -0.000000298 0.000001194 -0.000003129 15 6 0.000000185 -0.000001174 -0.000002046 16 6 0.000000337 -0.000000463 -0.000000250 17 6 -0.000000484 0.000002502 0.000000563 18 6 0.000000433 -0.000001412 -0.000001708 19 6 -0.000000189 -0.000000132 -0.000000102 20 6 -0.000000389 0.000002900 0.000000652 21 6 0.000000489 -0.000001732 0.000004282 22 6 0.000000562 -0.000003358 -0.000002342 23 6 -0.000000213 0.000001573 0.000000682 24 6 0.000000078 -0.000000851 -0.000001618 25 6 0.000000064 0.000000773 0.000005672 26 6 0.000000136 -0.000001819 -0.000002166 27 6 -0.000000211 0.000000902 -0.000000710 28 6 0.000000111 -0.000001161 -0.000001768 29 6 -0.000000477 0.000001627 -0.000000628 30 6 -0.000000193 0.000000581 -0.000001024 31 6 0.000000151 0.000001514 -0.000000974 32 1 0.000000206 -0.000001456 -0.000002177 33 1 0.000000302 -0.000001475 0.000001690 34 1 0.000000447 -0.000002621 0.000001093 35 1 -0.000000457 0.000002204 -0.000002765 36 1 -0.000000390 0.000001763 -0.000003112 37 1 -0.000000208 0.000000689 -0.000004547 38 1 -0.000000220 0.000001848 0.000001930 39 1 -0.000000573 0.000003416 0.000000818 40 1 0.000000244 -0.000001170 -0.000000145 41 1 -0.000000746 0.000004273 0.000000981 42 1 0.000000548 -0.000002926 0.000003822 43 1 0.000000778 -0.000004438 -0.000002402 44 1 -0.000000151 0.000001688 0.000006733 45 1 0.000000493 -0.000003184 -0.000002662 46 1 -0.000000295 0.000001696 -0.000000483 47 1 0.000000321 -0.000001887 -0.000002216 48 1 -0.000000507 0.000003002 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000063 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 1.59D-11 DEPred=-2.89D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.24223534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A5 2.26765 0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95216 0.00000 0.00000 -0.00000 -0.00000 1.95216 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 -0.00000 0.00000 0.00000 0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A32 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 -0.00000 0.00000 -0.00000 -0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 -0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 0.00000 0.00000 0.00000 0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11080 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07402 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -2.84359 -0.00000 0.00000 0.00001 0.00001 -2.84358 D6 -0.75781 0.00000 0.00000 0.00001 0.00001 -0.75781 D7 1.35526 0.00000 0.00000 0.00001 0.00001 1.35527 D8 3.03749 0.00000 0.00000 0.00001 0.00001 3.03750 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02778 -0.00000 0.00000 -0.00001 -0.00001 -1.02779 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.178114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700316 2.596320 2 9 0 -3.549655 -1.001978 1.765924 3 9 0 -6.991699 -0.957340 -1.399706 4 8 0 -0.814814 0.237163 -1.265052 5 7 0 -2.120091 2.019275 0.700907 6 7 0 1.556018 -1.052324 0.249754 7 7 0 -1.849513 2.725925 -0.421301 8 7 0 -3.659690 3.572213 0.623182 9 7 0 8.633970 0.988816 -1.670942 10 6 0 -1.514322 -0.222087 -0.134170 11 6 0 -0.878584 -1.580399 0.289264 12 6 0 -1.368046 0.817728 1.004602 13 6 0 -2.998792 -0.433057 -0.467716 14 6 0 -0.819066 -2.561689 -0.885890 15 6 0 0.489747 -1.407758 0.898001 16 6 0 -3.943011 -0.807259 0.486966 17 6 0 -3.470923 -0.246541 -1.766912 18 6 0 2.659368 -0.983871 1.074636 19 6 0 -5.286037 -0.989764 0.207536 20 6 0 -4.810019 -0.418970 -2.100410 21 6 0 -3.204830 2.529833 1.300441 22 6 0 2.418027 -1.299690 2.383129 23 6 0 -5.695239 -0.787684 -1.101127 24 6 0 3.954489 -0.573915 0.498166 25 6 0 -2.799887 3.644693 -0.422067 26 6 0 5.152630 -0.726717 1.207159 27 6 0 3.991140 -0.017089 -0.786142 28 6 0 6.358185 -0.324411 0.655392 29 6 0 5.191271 0.386719 -1.349532 30 6 0 6.380403 0.235394 -0.627541 31 6 0 7.626689 0.651775 -1.204663 32 1 0 -1.529849 -1.997158 1.062295 33 1 0 -0.314020 1.082027 1.108771 34 1 0 -1.736518 0.429519 1.952980 35 1 0 -0.160773 -2.178944 -1.666567 36 1 0 -1.815343 -2.714750 -1.307429 37 1 0 -0.436311 -3.526764 -0.545860 38 1 0 -1.013349 1.183830 -1.365608 39 1 0 -2.758273 0.035187 -2.532152 40 1 0 -5.982868 -1.277143 0.984402 41 1 0 -5.163863 -0.271742 -3.113455 42 1 0 -3.614348 2.120777 2.212618 43 1 0 3.102979 -1.306470 3.217968 44 1 0 -2.867313 4.390602 -1.200768 45 1 0 5.153023 -1.174146 2.194783 46 1 0 3.064959 0.097345 -1.336565 47 1 0 7.281088 -0.447527 1.210423 48 1 0 5.211017 0.819497 -2.343267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447669 0.000000 3 F 8.755886 4.676631 0.000000 4 O 4.599515 4.266339 6.292764 0.000000 5 N 5.073840 3.507974 6.083204 2.957138 0.000000 6 N 2.560102 5.326275 8.705929 3.094877 4.811656 7 N 5.960388 4.644534 6.400453 2.824262 1.353484 8 N 7.159518 4.716057 5.975886 4.772977 2.188155 9 N 9.347889 12.814680 15.748734 9.487320 11.060621 10 C 3.850955 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106399 6.372676 2.392383 3.829940 12 C 3.663086 2.941149 6.368440 2.407167 1.449661 13 C 5.014994 2.369867 4.133616 2.419649 2.855123 14 C 3.920806 4.113506 6.398385 2.824421 5.019544 15 C 1.744963 4.151472 7.839283 3.014373 4.312152 16 C 5.234454 1.352176 3.588391 3.734435 3.370179 17 C 6.251623 3.613560 3.610532 2.746042 3.612312 18 C 2.534284 6.247413 9.963240 4.362912 5.657012 19 C 6.542919 2.333184 2.343834 4.864741 4.395560 20 C 7.400460 4.108158 2.353839 4.134005 4.585644 21 C 5.943251 3.579003 5.813049 4.189304 1.340436 22 C 1.715500 6.006896 10.147412 5.111008 5.868553 23 C 7.498076 3.587400 1.341171 4.989563 4.889584 24 C 3.981524 7.622508 11.116113 5.149081 6.608045 25 C 7.097783 5.190473 6.301252 4.032667 2.089301 26 C 4.705410 8.724549 12.423110 6.530795 7.790329 27 C 4.969009 8.021636 11.040076 4.836444 6.610994 28 C 6.079410 9.992881 13.521961 7.446837 8.796369 29 C 6.287238 9.382874 12.256988 6.008540 7.766952 30 C 6.759309 10.289111 13.447377 7.223404 8.786660 31 C 8.190313 11.682035 14.707976 8.451894 10.025017 32 H 2.775148 2.359045 6.080664 3.304544 4.075625 33 H 3.334005 3.904389 7.419088 2.568974 2.075254 34 H 3.346771 2.317679 6.385985 3.352949 2.059645 35 H 4.388146 4.965054 6.944428 2.535065 5.202778 36 H 4.787431 3.922617 5.467327 3.117153 5.151434 37 H 3.827413 4.627289 7.092539 3.850669 5.928582 38 H 5.212760 4.584441 6.350310 0.972474 2.488640 39 H 6.458875 4.491709 4.493266 2.328813 3.846629 40 H 6.949299 2.570413 2.608444 5.836262 5.086039 41 H 8.353303 5.191075 2.597684 4.752874 5.390980 42 H 5.823639 3.155205 5.824962 4.845574 2.127998 43 H 2.452358 6.816060 11.106184 6.150559 6.684058 44 H 8.043693 6.192477 6.756524 4.633351 3.130160 45 H 4.439003 8.714938 12.667344 7.041116 8.082560 46 H 4.898493 7.388306 10.112009 3.882950 5.893204 47 H 6.779919 10.859143 14.518441 8.493551 9.732774 48 H 7.108314 9.846451 12.367446 6.149170 8.028176 6 7 8 9 10 6 N 0.000000 7 N 5.130607 0.000000 8 N 6.980645 2.254748 0.000000 9 N 7.612669 10.699653 12.769926 0.000000 10 C 3.203698 2.980868 4.424127 10.335173 0.000000 11 C 2.491528 4.471245 5.864765 10.046490 1.558355 12 C 3.552048 2.430273 3.603374 10.355102 1.549003 13 C 4.652371 3.361869 4.203455 11.780944 1.536038 14 C 3.034616 5.407081 6.926125 10.128292 2.553860 15 C 1.297494 4.929506 6.487948 8.869690 2.547054 16 C 5.509596 4.206076 4.390741 12.886540 2.574251 17 C 5.475981 3.643513 4.508998 12.168145 2.548477 18 C 1.379310 6.027472 7.803345 6.864806 4.411486 19 C 6.842471 5.100145 4.861009 14.184853 3.864185 20 C 6.815485 4.634044 4.966967 13.524317 3.842718 21 C 6.049915 2.199939 1.323682 12.302888 3.533976 22 C 2.314203 6.502484 7.985705 7.765997 4.791804 23 C 7.380762 5.253306 5.111302 14.450152 4.328392 24 C 2.458301 6.739496 8.670740 5.389314 5.516478 25 C 6.441058 1.321873 1.355381 11.804511 4.085040 26 C 3.736076 7.975125 9.822363 4.831795 6.819242 27 C 2.841586 6.463007 8.567642 4.832245 5.547721 28 C 4.873931 8.822139 10.749071 3.509358 7.912664 29 C 4.224171 7.477040 9.611372 3.509702 6.841982 30 C 5.069768 8.600976 10.653737 2.595168 7.923344 31 C 6.470883 9.732120 11.800522 1.160012 9.244873 32 H 3.327989 4.960923 5.978875 10.940286 2.140712 33 H 2.964862 2.720526 4.198848 9.370274 2.164795 34 H 3.992196 3.305066 3.917075 10.999666 2.197761 35 H 2.808724 5.334817 7.110638 9.347846 2.830128 36 H 4.068729 5.512470 6.830430 11.092191 2.771375 37 H 3.274939 6.411612 7.883674 10.194424 3.500355 38 H 3.769805 1.992221 4.082007 9.654120 1.934946 39 H 5.247360 3.538588 4.824857 11.464480 2.713655 40 H 7.577932 5.923275 5.389239 15.027887 4.725701 41 H 7.554952 5.217146 5.567853 13.930185 4.711450 42 H 6.376056 3.227751 2.152911 12.899018 3.925116 43 H 3.356780 7.350623 8.733164 7.730566 5.807941 44 H 7.162076 2.101104 2.150446 12.003030 4.923933 45 H 4.091017 8.431486 10.132214 5.633758 7.126284 46 H 2.472863 5.647936 7.818966 5.649815 4.745272 47 H 5.836531 9.803122 11.670638 3.492225 8.900449 48 H 4.856593 7.561713 9.750216 3.492463 7.155082 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910984 3.075248 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166631 3.088523 1.393913 3.836899 4.492093 17 C 3.567529 3.638138 1.394850 3.628837 4.912951 18 C 3.672840 4.412564 5.890418 4.293329 2.217687 19 C 4.447603 4.387823 2.448954 4.860078 5.831907 20 C 4.745065 4.797676 2.438531 4.689777 6.168929 21 C 4.829897 2.528359 3.456522 6.032869 5.414469 22 C 3.915445 4.551719 6.182257 4.770524 2.436298 23 C 5.075604 5.073070 2.792453 5.193311 6.529553 24 C 4.941178 5.524720 7.021459 5.352914 3.586028 25 C 5.612396 3.475239 4.082854 6.531307 6.171834 26 C 6.160101 6.704145 8.326892 6.588561 4.722486 27 C 5.226341 5.711791 7.009535 5.442704 4.126748 28 C 7.354072 7.817997 9.424765 7.674236 5.972526 29 C 6.587741 6.982288 8.278089 6.710605 5.511431 30 C 7.538602 7.939865 9.404343 7.728051 6.302940 31 C 8.919309 9.263566 10.706111 9.042055 7.720027 32 H 1.093349 2.820123 2.635363 2.149264 2.110250 33 H 2.842329 1.091639 3.462483 4.184544 2.624785 34 H 2.746592 1.088989 2.863065 4.224716 3.073243 35 H 2.167667 4.191979 3.541146 1.090550 2.755886 36 H 2.171105 4.245463 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224550 2.424405 2.713396 3.781109 3.754937 39 H 3.755494 3.879913 2.130492 3.635170 4.939399 40 H 5.160320 5.068084 3.424301 5.640293 6.474510 41 H 5.626251 5.705573 3.422498 5.392881 7.024644 42 H 4.988226 2.864108 3.753021 6.272148 5.569774 43 H 4.950271 5.422294 7.181833 5.813748 3.495925 44 H 6.467464 4.458351 4.880814 7.254572 7.021087 45 H 6.338479 6.921591 8.607566 6.861608 4.845860 46 H 4.583631 5.064736 6.148602 4.728554 3.726974 47 H 8.289281 8.743612 10.415964 8.629989 6.866001 48 H 7.054995 7.381890 8.513962 7.065286 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796949 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390730 8.135832 2.424668 0.000000 21 C 3.513237 4.145806 6.840023 4.232425 4.778897 22 C 6.655880 7.280913 1.367531 8.011358 8.551166 23 C 2.364894 2.384049 8.635502 1.385958 1.384967 24 C 7.900955 7.770102 1.475710 9.254443 9.142932 25 C 4.685398 4.171403 7.312126 5.296748 4.834338 26 C 9.124465 9.134623 2.509989 10.489719 10.501862 27 C 8.074400 7.529737 2.484105 9.380805 8.907817 28 C 10.313882 10.123487 3.780463 11.671811 11.503572 29 C 9.393264 8.695333 3.763726 10.681439 10.061746 30 C 10.435618 9.928698 4.269674 11.760280 11.305886 31 C 11.783393 11.148098 5.704807 13.093030 12.514814 32 H 2.751403 3.851862 4.310040 3.981759 4.822126 33 H 4.138311 4.472212 3.620792 5.461272 5.724145 34 H 2.923599 4.159665 4.700316 4.202383 5.157161 35 H 4.563392 3.834233 4.110424 5.585225 4.990112 36 H 3.374218 3.007345 5.356605 4.161299 3.855841 37 H 4.556247 4.632462 4.321520 5.524837 5.586084 38 H 3.997422 2.871702 4.913509 5.045310 4.186120 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647682 1.082442 3.410001 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414571 4.632647 7.091781 4.060833 5.146081 43 H 7.573214 8.317972 2.212405 8.918441 9.575403 44 H 5.569860 4.710409 8.037825 6.064807 5.264546 45 H 9.262239 9.535613 2.740301 10.628128 10.875715 46 H 7.297618 6.559055 2.673466 8.561845 7.928765 47 H 11.253142 11.158435 4.654718 12.618734 12.536240 48 H 9.718682 8.766111 4.630886 10.952998 10.100195 21 22 23 24 25 21 C 0.000000 22 C 6.888685 0.000000 23 C 4.793285 8.844618 0.000000 24 C 7.844281 2.537824 9.783695 0.000000 25 C 2.091393 7.716390 5.337617 8.016551 0.000000 26 C 8.970003 3.031379 11.090905 1.400558 9.219877 27 C 7.913446 3.763513 9.722087 1.400302 7.723941 28 C 10.000703 4.411473 12.189545 2.421720 10.039174 29 C 9.061446 4.946475 10.952489 2.422072 8.679470 30 C 10.042821 5.207786 12.128153 2.794146 9.795063 31 C 11.274948 6.618960 13.399870 4.229302 10.875822 32 H 4.832797 4.220994 4.847030 5.694017 5.970496 33 H 3.238774 3.841958 6.110399 4.619000 3.884618 34 H 2.644441 4.520557 5.145933 5.959104 4.136297 35 H 6.343658 4.880915 5.734600 4.919102 6.513713 36 H 6.019743 5.791721 4.337019 6.413603 6.495823 37 H 6.910563 4.656831 5.955435 5.393369 7.551928 38 H 3.704339 5.656434 5.086935 5.589521 3.183997 39 H 4.594718 7.261953 3.369083 7.390196 4.181236 40 H 4.723393 8.516571 2.161419 9.974068 6.027769 41 H 5.582930 9.420943 2.144300 9.812210 5.307581 42 H 1.080323 6.936730 4.875465 8.215109 3.150750 43 H 7.627751 1.079889 9.814905 2.942623 8.521015 44 H 3.135670 8.553278 5.900995 8.606381 1.080418 45 H 9.185478 2.744346 11.344477 2.162237 9.660119 46 H 7.223646 4.025711 8.807939 2.146646 6.914942 47 H 10.900792 5.074523 13.184993 3.404342 11.001698 48 H 9.328898 5.884774 11.093798 3.405026 8.709038 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073707 7.528162 8.391181 33 H 5.758950 4.830441 6.833882 6.069179 6.967558 34 H 7.025204 6.364614 8.232640 7.674807 8.519458 35 H 6.212851 4.763103 7.164328 5.943695 7.049509 36 H 7.669946 6.423734 8.739162 7.662474 8.737038 37 H 6.492272 5.654898 7.606789 6.901515 7.786404 38 H 6.949002 5.179083 7.790941 6.255634 7.490784 39 H 8.783241 6.971790 9.664344 8.044713 9.337184 40 H 11.151319 10.208007 12.382146 11.535903 12.559323 41 H 11.193960 9.449620 12.122895 10.524913 11.819773 42 H 9.272490 8.450236 10.385342 9.655816 10.560124 43 H 2.929255 4.299329 4.257652 5.299991 5.282688 44 H 9.813489 8.163213 10.525517 8.999666 10.154535 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282026 3.310858 0.000000 34 H 9.883812 2.593220 1.778188 0.000000 35 H 8.298849 3.058448 4.284847 4.731613 0.000000 36 H 10.024770 2.492396 4.744207 4.530221 1.775857 37 H 9.105283 2.474203 4.898337 4.856635 1.774408 38 H 8.657901 4.034870 2.573321 3.479222 3.482199 39 H 10.487604 4.308074 4.508499 4.616913 3.521167 40 H 13.918792 4.511526 6.141416 4.677855 6.460470 41 H 12.965130 5.798277 6.571214 6.156884 5.546334 42 H 11.840468 4.756656 3.631755 2.540475 6.742615 43 H 6.622563 5.156265 4.672206 5.294769 5.939021 44 H 11.140149 6.907514 4.774929 5.187968 7.120482 45 H 4.583584 6.827932 6.013177 7.077851 6.645003 46 H 4.597191 5.590504 4.285647 5.829719 3.961785 47 H 2.675920 8.947397 7.748261 9.090535 8.164323 48 H 2.675822 8.060439 6.520086 8.177901 6.189079 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980641 4.816083 0.000000 39 H 3.154554 4.693011 2.392689 0.000000 40 H 4.968648 6.177928 6.022878 4.948371 0.000000 41 H 4.521350 6.287883 4.732908 2.493789 4.298143 42 H 6.245756 7.043000 4.521810 5.253132 4.320216 43 H 6.830253 5.623404 6.644917 8.319747 9.356404 44 H 7.183595 8.308030 3.707795 4.555669 6.826785 45 H 7.949658 6.654816 7.500705 9.294890 11.201951 46 H 5.632590 5.100811 4.220651 5.945025 9.441361 47 H 9.706953 8.492613 8.837135 10.725141 13.291798 48 H 7.933070 7.349352 6.311204 8.010018 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040877 0.000000 43 H 10.464142 7.607840 0.000000 44 H 5.538047 4.166698 9.360889 0.000000 45 H 11.637433 9.366089 2.295016 10.335472 0.000000 46 H 8.426570 7.829695 4.766121 7.324094 4.295010 47 H 13.175873 11.238822 4.714299 11.498321 2.454710 48 H 10.460503 10.016810 6.315924 8.906038 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833831 0.0627086 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8559236705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8138091880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3440 2643. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000691 -0.000003574 -0.000002403 2 9 0.000000396 -0.000002283 -0.000000428 3 9 -0.000000277 0.000002073 0.000000545 4 8 -0.000000173 0.000001669 0.000000655 5 7 0.000000376 -0.000000929 0.000003321 6 7 -0.000000183 -0.000000435 -0.000001805 7 7 0.000000181 0.000000765 0.000003986 8 7 0.000000272 -0.000000832 0.000005941 9 7 -0.000000321 0.000001971 -0.000000605 10 6 -0.000000039 0.000000193 0.000000198 11 6 0.000000101 -0.000000493 -0.000001836 12 6 0.000000303 -0.000001473 0.000001615 13 6 -0.000000046 0.000000747 0.000000144 14 6 -0.000000275 0.000001182 -0.000003137 15 6 0.000000331 -0.000001150 -0.000001821 16 6 -0.000000076 -0.000000708 0.000000188 17 6 -0.000000455 0.000002435 0.000000564 18 6 -0.000000119 -0.000001690 -0.000001934 19 6 0.000000159 -0.000000170 0.000000163 20 6 -0.000000527 0.000002956 0.000000750 21 6 0.000000039 -0.000001433 0.000004265 22 6 0.000000465 -0.000003287 -0.000001875 23 6 -0.000000378 0.000001630 0.000000189 24 6 0.000000263 -0.000000782 -0.000001542 25 6 -0.000000061 0.000000400 0.000005789 26 6 0.000000580 -0.000001779 -0.000001919 27 6 -0.000000134 0.000000976 -0.000001173 28 6 0.000000162 -0.000000986 -0.000001981 29 6 -0.000000030 0.000001620 -0.000000542 30 6 -0.000000228 0.000000607 -0.000001072 31 6 -0.000000498 0.000001279 -0.000000748 32 1 0.000000217 -0.000001406 -0.000002231 33 1 0.000000296 -0.000001511 0.000001607 34 1 0.000000502 -0.000002620 0.000001154 35 1 -0.000000459 0.000002202 -0.000002756 36 1 -0.000000373 0.000001782 -0.000003094 37 1 -0.000000248 0.000000739 -0.000004501 38 1 -0.000000317 0.000001896 0.000001958 39 1 -0.000000626 0.000003471 0.000000838 40 1 0.000000185 -0.000001197 -0.000000188 41 1 -0.000000738 0.000004316 0.000000999 42 1 0.000000653 -0.000002901 0.000003788 43 1 0.000000746 -0.000004462 -0.000002374 44 1 -0.000000135 0.000001634 0.000006695 45 1 0.000000461 -0.000003091 -0.000002696 46 1 -0.000000360 0.000001610 -0.000000487 47 1 0.000000241 -0.000001832 -0.000002206 48 1 -0.000000544 0.000002870 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006695 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000092 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= -1.55D-11 DEPred=-2.18D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.66494468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215209D-03 Quartic linear search produced a step of -0.29572. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 -0.00000 0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R12 2.49798 0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 0.00000 -0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 -0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 -0.00000 0.00000 0.00000 2.61901 R46 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.856497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700294 2.596323 2 9 0 -3.549655 -1.001994 1.765918 3 9 0 -6.991695 -0.957343 -1.399717 4 8 0 -0.814812 0.237175 -1.265045 5 7 0 -2.120102 2.019274 0.700917 6 7 0 1.556022 -1.052324 0.249753 7 7 0 -1.849529 2.725926 -0.421291 8 7 0 -3.659708 3.572206 0.623195 9 7 0 8.633982 0.988784 -1.670951 10 6 0 -1.514323 -0.222082 -0.134166 11 6 0 -0.878581 -1.580394 0.289263 12 6 0 -1.368053 0.817729 1.004609 13 6 0 -2.998791 -0.433055 -0.467717 14 6 0 -0.819061 -2.561681 -0.885893 15 6 0 0.489750 -1.407750 0.898000 16 6 0 -3.943011 -0.807268 0.486960 17 6 0 -3.470921 -0.246531 -1.766913 18 6 0 2.659370 -0.983863 1.074636 19 6 0 -5.286035 -0.989775 0.207527 20 6 0 -4.810016 -0.418961 -2.100414 21 6 0 -3.204843 2.529827 1.300452 22 6 0 2.418026 -1.299668 2.383132 23 6 0 -5.695236 -0.787686 -1.101135 24 6 0 3.954493 -0.573915 0.498164 25 6 0 -2.799908 3.644690 -0.422055 26 6 0 5.152632 -0.726705 1.207163 27 6 0 3.991149 -0.017107 -0.786152 28 6 0 6.358189 -0.324408 0.655394 29 6 0 5.191281 0.386693 -1.349544 30 6 0 6.380410 0.235379 -0.627547 31 6 0 7.626699 0.651751 -1.204671 32 1 0 -1.529845 -1.997157 1.062293 33 1 0 -0.314029 1.082032 1.108781 34 1 0 -1.736525 0.429516 1.952986 35 1 0 -0.160772 -2.178930 -1.666571 36 1 0 -1.815338 -2.714746 -1.307429 37 1 0 -0.436299 -3.526754 -0.545866 38 1 0 -1.013352 1.183842 -1.365598 39 1 0 -2.758271 0.035205 -2.532149 40 1 0 -5.982867 -1.277163 0.984389 41 1 0 -5.163859 -0.271725 -3.113458 42 1 0 -3.614358 2.120769 2.212629 43 1 0 3.102976 -1.306441 3.217972 44 1 0 -2.867338 4.390598 -1.200757 45 1 0 5.153022 -1.174120 2.194794 46 1 0 3.064970 0.097318 -1.336580 47 1 0 7.281090 -0.447515 1.210430 48 1 0 5.211031 0.819455 -2.343286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447665 0.000000 3 F 8.755886 4.676631 0.000000 4 O 4.599507 4.266339 6.292765 0.000000 5 N 5.073827 3.507978 6.083200 2.957137 0.000000 6 N 2.560102 5.326278 8.705931 3.094879 4.811668 7 N 5.960375 4.644535 6.400443 2.824259 1.353484 8 N 7.159504 4.716061 5.975878 4.772977 2.188155 9 N 9.347889 12.814690 15.748738 9.487328 11.060651 10 C 3.850948 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106396 6.372677 2.392383 3.829940 12 C 3.663074 2.941152 6.368439 2.407166 1.449661 13 C 5.014991 2.369867 4.133616 2.419650 2.855122 14 C 3.920811 4.113499 6.398384 2.824424 5.019544 15 C 1.744963 4.151471 7.839285 3.014370 4.312153 16 C 5.234451 1.352176 3.588391 3.734436 3.370180 17 C 6.251621 3.613560 3.610532 2.746043 3.612307 18 C 2.534284 6.247415 9.963242 4.362910 5.657018 19 C 6.542917 2.333184 2.343834 4.864741 4.395559 20 C 7.400460 4.108158 2.353839 4.134006 4.585638 21 C 5.943237 3.579010 5.813047 4.189304 1.340436 22 C 1.715500 6.006895 10.147413 5.111001 5.868546 23 C 7.498076 3.587400 1.341171 4.989564 4.889581 24 C 3.981525 7.622513 11.116115 5.149082 6.608059 25 C 7.097770 5.190474 6.301239 4.032665 2.089301 26 C 4.705410 8.724552 12.423112 6.530794 7.790337 27 C 4.969010 8.021645 11.040080 4.836451 6.611022 28 C 6.079410 9.992886 13.521963 7.446839 8.796382 29 C 6.287239 9.382885 12.256992 6.008548 7.766984 30 C 6.759309 10.289119 13.447380 7.223409 8.786684 31 C 8.190313 11.682044 14.707979 8.451901 10.025044 32 H 2.775149 2.359040 6.080667 3.304545 4.075624 33 H 3.333990 3.904392 7.419086 2.568971 2.075254 34 H 3.346759 2.317684 6.385985 3.352949 2.059646 35 H 4.388154 4.965047 6.944421 2.535066 5.202777 36 H 4.787434 3.922606 5.467326 3.117160 5.151435 37 H 3.827423 4.627283 7.092542 3.850669 5.928582 38 H 5.212749 4.584442 6.350309 0.972474 2.488639 39 H 6.458873 4.491710 4.493266 2.328814 3.846622 40 H 6.949298 2.570413 2.608444 5.836263 5.086040 41 H 8.353303 5.191075 2.597685 4.752875 5.390973 42 H 5.823626 3.155216 5.824965 4.845575 2.127998 43 H 2.452357 6.816059 11.106184 6.150550 6.684048 44 H 8.043680 6.192477 6.756507 4.633348 3.130160 45 H 4.439003 8.714939 12.667346 7.041114 8.082559 46 H 4.898494 7.388318 10.112013 3.882961 5.893240 47 H 6.779918 10.859147 14.518443 8.493552 9.732783 48 H 7.108315 9.846464 12.367451 6.149182 8.028215 6 7 8 9 10 6 N 0.000000 7 N 5.130618 0.000000 8 N 6.980657 2.254748 0.000000 9 N 7.612670 10.699687 12.769964 0.000000 10 C 3.203703 2.980865 4.424127 10.335182 0.000000 11 C 2.491527 4.471243 5.864764 10.046490 1.558355 12 C 3.552059 2.430273 3.603374 10.355124 1.549004 13 C 4.652374 3.361863 4.203453 11.780951 1.536038 14 C 3.034612 5.407079 6.926124 10.128284 2.553861 15 C 1.297494 4.929507 6.487949 8.869690 2.547054 16 C 5.509599 4.206073 4.390741 12.886549 2.574251 17 C 5.475983 3.643502 4.508991 12.168150 2.548477 18 C 1.379310 6.027479 7.803352 6.864806 4.411488 19 C 6.842474 5.100140 4.861007 14.184860 3.864185 20 C 6.815487 4.634032 4.966957 13.524321 3.842719 21 C 6.049926 2.199939 1.323682 12.302920 3.533977 22 C 2.314203 6.502478 7.985699 7.765997 4.791800 23 C 7.380764 5.253297 5.111296 14.450157 4.328392 24 C 2.458302 6.739512 8.670756 5.389313 5.516482 25 C 6.441070 1.321873 1.355381 11.804550 4.085038 26 C 3.736077 7.975135 9.822373 4.831795 6.819245 27 C 2.841587 6.463038 8.567674 4.832245 5.547730 28 C 4.873932 8.822155 10.749088 3.509357 7.912668 29 C 4.224172 7.477076 9.611410 3.509702 6.841993 30 C 5.069769 8.601004 10.653767 2.595168 7.923352 31 C 6.470883 9.732151 11.800556 1.160012 9.244881 32 H 3.327988 4.960921 5.978873 10.940285 2.140712 33 H 2.964876 2.720527 4.198849 9.370299 2.164795 34 H 3.992207 3.305066 3.917075 10.999686 2.197762 35 H 2.808722 5.334813 7.110636 9.347841 2.830127 36 H 4.068726 5.512470 6.830430 11.092185 2.771377 37 H 3.274929 6.411610 7.883673 10.194405 3.500355 38 H 3.769811 1.992218 4.082007 9.654136 1.934946 39 H 5.247363 3.538575 4.824848 11.464484 2.713655 40 H 7.577935 5.923272 5.389240 15.027895 4.725701 41 H 7.554953 5.217132 5.567841 13.930188 4.711450 42 H 6.376067 3.227751 2.152911 12.899047 3.925118 43 H 3.356780 7.350614 8.733153 7.730566 5.807936 44 H 7.162087 2.101104 2.150446 12.003074 4.923930 45 H 4.091018 8.431487 10.132213 5.633757 7.126283 46 H 2.472863 5.647976 7.819006 5.649815 4.745285 47 H 5.836532 9.803134 11.670650 3.492224 8.900452 48 H 4.856593 7.561758 9.750264 3.492464 7.155095 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528144 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900958 3.871064 2.495359 0.000000 16 C 3.166629 3.088524 1.393913 3.836894 4.492093 17 C 3.567531 3.638136 1.394850 3.628839 4.912952 18 C 3.672840 4.412570 5.890419 4.293328 2.217687 19 C 4.447603 4.387824 2.448954 4.860074 5.831908 20 C 4.745068 4.797674 2.438531 4.689779 6.168931 21 C 4.829898 2.528359 3.456523 6.032869 5.414471 22 C 3.915445 4.551713 6.182255 4.770528 2.436298 23 C 5.075605 5.073069 2.792453 5.193310 6.529554 24 C 4.941178 5.524732 7.021463 5.352911 3.586029 25 C 5.612394 3.475239 4.082848 6.531304 6.171835 26 C 6.160102 6.704151 8.326894 6.588562 4.722487 27 C 5.226341 5.711814 7.009542 5.442694 4.126749 28 C 7.354073 7.818008 9.424769 7.674235 5.972526 29 C 6.587741 6.982313 8.278097 6.710595 5.511432 30 C 7.538602 7.939884 9.404349 7.728045 6.302940 31 C 8.919309 9.263586 10.706117 9.042047 7.720027 32 H 1.093349 2.820121 2.635365 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184546 2.624786 34 H 2.746593 1.088989 2.863066 4.224716 3.073245 35 H 2.167667 4.191980 3.541141 1.090550 2.755889 36 H 2.171105 4.245464 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017891 1.092470 2.726260 38 H 3.224550 2.424404 2.713396 3.781111 3.754936 39 H 3.755498 3.879911 2.130493 3.635177 4.939401 40 H 5.160319 5.068085 3.424301 5.640287 6.474510 41 H 5.626254 5.705570 3.422498 5.392885 7.024645 42 H 4.988228 2.864108 3.753025 6.272150 5.569776 43 H 4.950271 5.422285 7.181830 5.813753 3.495924 44 H 6.467462 4.458351 4.880806 7.254569 7.021087 45 H 6.338480 6.921591 8.607567 6.861613 4.845861 46 H 4.583631 5.064766 6.148611 4.728540 3.726974 47 H 8.289282 8.743620 10.415966 8.629990 6.866001 48 H 7.054995 7.381920 8.513972 7.065273 6.144662 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630836 6.796949 0.000000 19 C 1.383874 2.783068 7.992583 0.000000 20 C 2.756263 1.390731 8.135833 2.424668 0.000000 21 C 3.513241 4.145803 6.840030 4.232427 4.778893 22 C 6.655879 7.280911 1.367531 8.011358 8.551165 23 C 2.364894 2.384049 8.635503 1.385959 1.384967 24 C 7.900959 7.770105 1.475710 9.254447 9.142934 25 C 4.685395 4.171390 7.312134 5.296741 4.834323 26 C 9.124468 9.134624 2.509990 10.489722 10.501863 27 C 8.074408 7.529741 2.484106 9.380811 8.907820 28 C 10.313886 10.123489 3.780464 11.671815 11.503574 29 C 9.393273 8.695338 3.763727 10.681446 10.061750 30 C 10.435625 9.928701 4.269674 11.760285 11.305889 31 C 11.783401 11.148102 5.704807 13.093037 12.514817 32 H 2.751402 3.851866 4.310039 3.981760 4.822131 33 H 4.138312 4.472209 3.620799 5.461272 5.724143 34 H 2.923602 4.159665 4.700322 4.202385 5.157161 35 H 4.563385 3.834230 4.110426 5.585217 4.990108 36 H 3.374211 3.007352 5.356604 4.161292 3.855846 37 H 4.556244 4.632467 4.321515 5.524835 5.586090 38 H 3.997423 2.871700 4.913509 5.045310 4.186118 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647684 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414578 4.632649 7.091787 4.060840 5.146082 43 H 7.573212 8.317969 2.212405 8.918440 9.575401 44 H 5.569854 4.710394 8.037832 6.064798 5.264527 45 H 9.262240 9.535613 2.740301 10.628129 10.875716 46 H 7.297627 6.559061 2.673466 8.561853 7.928769 47 H 11.253145 11.158436 4.654719 12.618736 12.536242 48 H 9.718693 8.766117 4.630887 10.953007 10.100200 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793284 8.844618 0.000000 24 C 7.844296 2.537825 9.783698 0.000000 25 C 2.091393 7.716384 5.337606 8.016568 0.000000 26 C 8.970011 3.031379 11.090907 1.400558 9.219888 27 C 7.913475 3.763514 9.722091 1.400302 7.723974 28 C 10.000717 4.411473 12.189548 2.421720 10.039192 29 C 9.061479 4.946476 10.952494 2.422072 8.679509 30 C 10.042846 5.207787 12.128157 2.794146 9.795094 31 C 11.274977 6.618960 13.399875 4.229302 10.875858 32 H 4.832796 4.220994 4.847033 5.694017 5.970493 33 H 3.238774 3.841951 6.110398 4.619014 3.884620 34 H 2.644441 4.520553 5.145933 5.959116 4.136297 35 H 6.343657 4.880922 5.734594 4.919102 6.513709 36 H 6.019743 5.791724 4.337018 6.413601 6.495821 37 H 6.910564 4.656835 5.955438 5.393359 7.551926 38 H 3.704340 5.656426 5.086934 5.589526 3.183996 39 H 4.594714 7.261951 3.369083 7.390198 4.181221 40 H 4.723397 8.516572 2.161418 9.974072 6.027765 41 H 5.582924 9.420942 2.144300 9.812211 5.307563 42 H 1.080323 6.936723 4.875469 8.215122 3.150750 43 H 7.627740 1.079889 9.814904 2.942624 8.521006 44 H 3.135670 8.553272 5.900980 8.606399 1.080418 45 H 9.185477 2.744346 11.344478 2.162237 9.660120 46 H 7.223683 4.025713 8.807944 2.146646 6.914983 47 H 10.900801 5.074523 13.184995 3.404342 11.001712 48 H 9.328940 5.884775 11.093804 3.405026 8.709088 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149692 8.073706 7.528162 8.391181 33 H 5.758958 4.830469 6.833895 6.069208 6.967580 34 H 7.025210 6.364636 8.232650 7.674831 8.519476 35 H 6.212856 4.763094 7.164331 5.943686 7.049506 36 H 7.669948 6.423727 8.739162 7.662467 8.737034 37 H 6.492268 5.654879 7.606781 6.901494 7.786388 38 H 6.949004 5.179099 7.790946 6.255652 7.490796 39 H 8.783243 6.971793 9.664347 8.044717 9.337187 40 H 11.151322 10.208014 12.382151 11.535911 12.559329 41 H 11.193961 9.449622 12.122896 10.524915 11.819774 42 H 9.272497 8.450263 10.385354 9.655847 10.560147 43 H 2.929255 4.299331 4.257653 5.299993 5.282689 44 H 9.813501 8.163247 10.525537 8.999708 10.154569 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408295 1.084065 2.156931 31 32 33 34 35 31 C 0.000000 32 H 9.797863 0.000000 33 H 8.282050 3.310857 0.000000 34 H 9.883832 2.593219 1.778188 0.000000 35 H 8.298844 3.058448 4.284850 4.731614 0.000000 36 H 10.024765 2.492394 4.744209 4.530220 1.775857 37 H 9.105265 2.474204 4.898338 4.856636 1.774408 38 H 8.657915 4.034869 2.573319 3.479222 3.482199 39 H 10.487608 4.308079 4.508496 4.616912 3.521167 40 H 13.918799 4.511526 6.141417 4.677858 6.460461 41 H 12.965132 5.798282 6.571211 6.156883 5.546331 42 H 11.840495 4.756656 3.631753 2.540475 6.742615 43 H 6.622564 5.156265 4.672196 5.294762 5.939028 44 H 11.140188 6.907510 4.774931 5.187968 7.120477 45 H 4.583584 6.827932 6.013176 7.077851 6.645013 46 H 4.597191 5.590504 4.285683 5.829746 3.961769 47 H 2.675920 8.947397 7.748269 9.090542 8.164328 48 H 2.675821 8.060439 6.520122 8.177929 6.189065 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816084 0.000000 39 H 3.154567 4.693019 2.392686 0.000000 40 H 4.968639 6.177925 6.022878 4.948371 0.000000 41 H 4.521358 6.287890 4.732906 2.493789 4.298143 42 H 6.245758 7.043002 4.521811 5.253131 4.320225 43 H 6.830256 5.623410 6.644907 8.319743 9.356404 44 H 7.183592 8.308026 3.707793 4.555650 6.826778 45 H 7.949663 6.654819 7.500703 9.294891 11.201952 46 H 5.632580 5.100785 4.220673 5.945029 9.441369 47 H 9.706955 8.492608 8.837139 10.725143 13.291801 48 H 7.933060 7.349326 6.311227 8.010024 11.864762 41 42 43 44 45 41 H 0.000000 42 H 6.040876 0.000000 43 H 10.464140 7.607829 0.000000 44 H 5.538023 4.166697 9.360880 0.000000 45 H 11.637435 9.366086 2.295014 10.335474 0.000000 46 H 8.426572 7.829729 4.766123 7.324137 4.295011 47 H 13.175875 11.238829 4.714299 11.498337 2.454710 48 H 10.460506 10.016849 6.315926 8.906092 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833837 0.0627085 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8557555498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8136410631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000521 -0.000003539 -0.000002312 2 9 0.000000368 -0.000002248 -0.000000378 3 9 -0.000000358 0.000002040 0.000000498 4 8 -0.000000264 0.000001600 0.000000633 5 7 0.000000271 -0.000000871 0.000003416 6 7 0.000000205 -0.000000201 -0.000001652 7 7 -0.000000093 0.000000442 0.000004433 8 7 0.000000169 -0.000000672 0.000005792 9 7 -0.000000359 0.000002019 -0.000000638 10 6 -0.000000051 0.000000268 0.000000175 11 6 0.000000018 -0.000000477 -0.000001765 12 6 0.000000172 -0.000001225 0.000001517 13 6 -0.000000167 0.000000602 0.000000248 14 6 -0.000000291 0.000001194 -0.000003153 15 6 -0.000000005 -0.000001288 -0.000001844 16 6 0.000000129 -0.000000563 -0.000000130 17 6 -0.000000378 0.000002468 0.000000714 18 6 0.000000337 -0.000001531 -0.000001851 19 6 0.000000088 -0.000000104 0.000000108 20 6 -0.000000484 0.000002908 0.000000670 21 6 0.000000593 -0.000001891 0.000004149 22 6 0.000000623 -0.000003392 -0.000002362 23 6 -0.000000311 0.000001628 0.000000465 24 6 0.000000106 -0.000000821 -0.000001562 25 6 0.000000024 0.000000749 0.000005629 26 6 0.000000103 -0.000001817 -0.000002103 27 6 -0.000000207 0.000000817 -0.000000755 28 6 0.000000199 -0.000001202 -0.000001699 29 6 -0.000000489 0.000001722 -0.000000655 30 6 -0.000000120 0.000000644 -0.000001103 31 6 -0.000000163 0.000001349 -0.000000817 32 1 0.000000244 -0.000001426 -0.000002222 33 1 0.000000293 -0.000001522 0.000001671 34 1 0.000000505 -0.000002605 0.000001076 35 1 -0.000000422 0.000002198 -0.000002778 36 1 -0.000000357 0.000001805 -0.000003094 37 1 -0.000000249 0.000000698 -0.000004507 38 1 -0.000000303 0.000001786 0.000001927 39 1 -0.000000574 0.000003395 0.000000805 40 1 0.000000184 -0.000001157 -0.000000169 41 1 -0.000000748 0.000004261 0.000000954 42 1 0.000000590 -0.000002886 0.000003828 43 1 0.000000763 -0.000004486 -0.000002406 44 1 -0.000000132 0.000001695 0.000006706 45 1 0.000000503 -0.000003206 -0.000002730 46 1 -0.000000279 0.000001725 -0.000000460 47 1 0.000000320 -0.000001923 -0.000002240 48 1 -0.000000522 0.000003040 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006706 RMS 0.000001852 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 0.000000102 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= 6.37D-12 DEPred=-1.86D-11 R=-3.43D-01 Trust test=-3.43D-01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.77917363D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 -0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 -0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 -0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 -0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 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0.00928 -0.00000 0.00000 0.00000 0.00000 0.00929 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D106 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-7.625058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700363 2.596318 2 9 0 -3.549662 -1.001921 1.765943 3 9 0 -6.991706 -0.957325 -1.399687 4 8 0 -0.814813 0.237126 -1.265066 5 7 0 -2.120056 2.019273 0.700883 6 7 0 1.556007 -1.052340 0.249757 7 7 0 -1.849459 2.725920 -0.421322 8 7 0 -3.659632 3.572233 0.623148 9 7 0 8.633931 0.988916 -1.670920 10 6 0 -1.514319 -0.222105 -0.134174 11 6 0 -0.878593 -1.580419 0.289270 12 6 0 -1.368027 0.817719 1.004587 13 6 0 -2.998793 -0.433064 -0.467712 14 6 0 -0.819086 -2.561720 -0.885876 15 6 0 0.489740 -1.407785 0.898003 16 6 0 -3.943016 -0.807229 0.486979 17 6 0 -3.470922 -0.246577 -1.766914 18 6 0 2.659360 -0.983894 1.074635 19 6 0 -5.286044 -0.989724 0.207555 20 6 0 -4.810020 -0.419000 -2.100407 21 6 0 -3.204793 2.529846 1.300410 22 6 0 2.418026 -1.299732 2.383125 23 6 0 -5.695244 -0.787676 -1.101113 24 6 0 3.954476 -0.573918 0.498167 25 6 0 -2.799820 3.644703 -0.422094 26 6 0 5.152625 -0.726761 1.207137 27 6 0 3.991111 -0.017027 -0.786113 28 6 0 6.358174 -0.324430 0.655376 29 6 0 5.191236 0.386806 -1.349498 30 6 0 6.380376 0.235442 -0.627529 31 6 0 7.626657 0.651851 -1.204644 32 1 0 -1.529862 -1.997167 1.062306 33 1 0 -0.313997 1.082006 1.108751 34 1 0 -1.736501 0.429522 1.952968 35 1 0 -0.160791 -2.178985 -1.666557 36 1 0 -1.815364 -2.714777 -1.307412 37 1 0 -0.436336 -3.526795 -0.545839 38 1 0 -1.013333 1.183796 -1.365627 39 1 0 -2.758268 0.035121 -2.532160 40 1 0 -5.982878 -1.277074 0.984430 41 1 0 -5.163863 -0.271797 -3.113455 42 1 0 -3.614324 2.120796 2.212583 43 1 0 3.102982 -1.306517 3.217960 44 1 0 -2.867229 4.390614 -1.200795 45 1 0 5.153027 -1.174244 2.194737 46 1 0 3.064924 0.097437 -1.336518 47 1 0 7.281084 -0.447576 1.210389 48 1 0 5.210971 0.819634 -2.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447688 0.000000 3 F 8.755888 4.676630 0.000000 4 O 4.599529 4.266339 6.292761 0.000000 5 N 5.073862 3.507953 6.083215 2.957138 0.000000 6 N 2.560102 5.326276 8.705923 3.094866 4.811628 7 N 5.960405 4.644525 6.400483 2.824268 1.353484 8 N 7.159540 4.716033 5.975909 4.772975 2.188155 9 N 9.347887 12.814656 15.748713 9.487290 11.060531 10 C 3.850966 2.891570 5.669553 1.406811 2.467390 11 C 2.834394 3.106417 6.372674 2.392384 3.829940 12 C 3.663107 2.941136 6.368444 2.407167 1.449661 13 C 5.015002 2.369867 4.133616 2.419648 2.855127 14 C 3.920796 4.113534 6.398385 2.824419 5.019544 15 C 1.744963 4.151483 7.839281 3.014375 4.312147 16 C 5.234465 1.352176 3.588391 3.734434 3.370170 17 C 6.251625 3.613561 3.610532 2.746040 3.612331 18 C 2.534284 6.247414 9.963235 4.362908 5.656989 19 C 6.542927 2.333184 2.343834 4.864739 4.395556 20 C 7.400460 4.108158 2.353839 4.134002 4.585663 21 C 5.943275 3.578971 5.813054 4.189300 1.340436 22 C 1.715501 6.006904 10.147412 5.111015 5.868553 23 C 7.498080 3.587399 1.341171 4.989560 4.889593 24 C 3.981524 7.622501 11.116103 5.149067 6.608001 25 C 7.097802 5.190460 6.301290 4.032671 2.089301 26 C 4.705411 8.724550 12.423102 6.530787 7.790308 27 C 4.969006 8.021612 11.040059 4.836414 6.610904 28 C 6.079411 9.992875 13.521950 7.446824 8.796329 29 C 6.287235 9.382847 12.256969 6.008507 7.766853 30 C 6.759307 10.289093 13.447361 7.223379 8.786586 31 C 8.190311 11.682014 14.707957 8.451867 10.024934 32 H 2.775148 2.359070 6.080660 3.304545 4.075628 33 H 3.334027 3.904379 7.419092 2.568977 2.075253 34 H 3.346793 2.317663 6.385986 3.352949 2.059645 35 H 4.388138 4.965076 6.944427 2.535061 5.202775 36 H 4.787422 3.922648 5.467327 3.117150 5.151438 37 H 3.827395 4.627323 7.092539 3.850667 5.928583 38 H 5.212774 4.584436 6.350315 0.972474 2.488639 39 H 6.458873 4.491709 4.493267 2.328809 3.846654 40 H 6.949309 2.570412 2.608445 5.836260 5.086029 41 H 8.353300 5.191075 2.597684 4.752871 5.391005 42 H 5.823666 3.155159 5.824949 4.845566 2.127998 43 H 2.452360 6.816070 11.106184 6.150567 6.684062 44 H 8.043711 6.192470 6.756576 4.633357 3.130161 45 H 4.439006 8.714950 12.667339 7.041116 8.082567 46 H 4.898488 7.388274 10.111988 3.882908 5.893087 47 H 6.779921 10.859143 14.518432 8.493541 9.732748 48 H 7.108310 9.846415 12.367423 6.149129 8.028051 6 7 8 9 10 6 N 0.000000 7 N 5.130575 0.000000 8 N 6.980615 2.254748 0.000000 9 N 7.612670 10.699540 12.769807 0.000000 10 C 3.203685 2.980876 4.424128 10.335141 0.000000 11 C 2.491527 4.471250 5.864766 10.046490 1.558355 12 C 3.552022 2.430272 3.603374 10.355038 1.549003 13 C 4.652362 3.361889 4.203462 11.780917 1.536038 14 C 3.034626 5.407089 6.926128 10.128319 2.553861 15 C 1.297494 4.929501 6.487943 8.869690 2.547053 16 C 5.509593 4.206083 4.390734 12.886515 2.574252 17 C 5.475968 3.643555 4.509027 12.168119 2.548476 18 C 1.379310 6.027442 7.803319 6.864805 4.411478 19 C 6.842468 5.100158 4.861007 14.184830 3.864186 20 C 6.815474 4.634087 4.967000 13.524293 3.842718 21 C 6.049888 2.199939 1.323682 12.302790 3.533973 22 C 2.314204 6.502478 7.985705 7.765994 4.791807 23 C 7.380755 5.253335 5.111321 14.450129 4.328392 24 C 2.458301 6.739440 8.670688 5.389313 5.516461 25 C 6.441027 1.321873 1.355381 11.804382 4.085047 26 C 3.736073 7.975091 9.822335 4.831796 6.819233 27 C 2.841590 6.462902 8.567536 4.832244 5.547688 28 C 4.873929 8.822084 10.749021 3.509359 7.912649 29 C 4.224174 7.476922 9.611251 3.509701 6.841948 30 C 5.069768 8.600884 10.653644 2.595168 7.923318 31 C 6.470884 9.732016 11.800414 1.160012 9.244844 32 H 3.327990 4.960931 5.978879 10.940288 2.140712 33 H 2.964831 2.720518 4.198847 9.370201 2.164796 34 H 3.992174 3.305065 3.917076 10.999607 2.197759 35 H 2.808734 5.334820 7.110637 9.347875 2.830126 36 H 4.068736 5.512485 6.830438 11.092216 2.771376 37 H 3.274955 6.411619 7.883677 10.194469 3.500356 38 H 3.769785 1.992226 4.082004 9.654061 1.934947 39 H 5.247342 3.538640 4.824894 11.464452 2.713652 40 H 7.577932 5.923280 5.389228 15.027865 4.725702 41 H 7.554939 5.217198 5.567898 13.930163 4.711449 42 H 6.376033 3.227751 2.152911 12.898934 3.925108 43 H 3.356780 7.350619 8.733167 7.730560 5.807945 44 H 7.162043 2.101104 2.150446 12.002885 4.923943 45 H 4.091010 8.431481 10.132221 5.633760 7.126283 46 H 2.472870 5.647802 7.818833 5.649815 4.745229 47 H 5.836528 9.803080 11.670603 3.492226 8.900438 48 H 4.856597 7.561565 9.750061 3.492462 7.155040 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910983 3.075250 0.000000 15 C 1.507546 2.900952 3.871062 2.495359 0.000000 16 C 3.166639 3.088518 1.393913 3.836915 4.492097 17 C 3.567520 3.638146 1.394850 3.628822 4.912945 18 C 3.672840 4.412545 5.890411 4.293335 2.217687 19 C 4.447609 4.387821 2.448954 4.860091 5.831910 20 C 4.745057 4.797684 2.438531 4.689764 6.168923 21 C 4.829895 2.528359 3.456519 6.032867 5.414465 22 C 3.915445 4.551720 6.182258 4.770521 2.436298 23 C 5.075602 5.073073 2.792453 5.193311 6.529550 24 C 4.941178 5.524685 7.021446 5.352926 3.586028 25 C 5.612402 3.475239 4.082873 6.531316 6.171830 26 C 6.160098 6.704129 8.326884 6.588559 4.722484 27 C 5.226344 5.711722 7.009510 5.442739 4.126749 28 C 7.354070 7.817968 9.424753 7.674241 5.972524 29 C 6.587743 6.982215 8.278062 6.710642 5.511432 30 C 7.538601 7.939811 9.404321 7.728073 6.302939 31 C 8.919310 9.263506 10.706087 9.042080 7.720026 32 H 1.093349 2.820124 2.635362 2.149264 2.110250 33 H 2.842327 1.091639 3.462485 4.184542 2.624779 34 H 2.746591 1.088989 2.863063 4.224715 3.073239 35 H 2.167667 4.191976 3.541148 1.090550 2.755886 36 H 2.171106 4.245465 2.704036 1.092561 3.447548 37 H 2.163649 4.706024 4.017893 1.092471 2.726261 38 H 3.224550 2.424403 2.713399 3.781108 3.754935 39 H 3.755478 3.879924 2.130492 3.635142 4.939388 40 H 5.160329 5.068078 3.424301 5.640312 6.474515 41 H 5.626239 5.705584 3.422498 5.392861 7.024635 42 H 4.988221 2.864108 3.753006 6.272141 5.569770 43 H 4.950272 5.422299 7.181836 5.813744 3.495925 44 H 6.467473 4.458351 4.880838 7.254585 7.021084 45 H 6.338472 6.921598 8.607564 6.861589 4.845855 46 H 4.583635 5.064645 6.148570 4.728606 3.726976 47 H 8.289278 8.743594 10.415954 8.629987 6.865999 48 H 7.054999 7.381799 8.513928 7.065335 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796940 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390730 8.135824 2.424668 0.000000 21 C 3.513220 4.145820 6.840002 4.232412 4.778912 22 C 6.655883 7.280911 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635496 1.385958 1.384967 24 C 7.900945 7.770088 1.475710 9.254435 9.142919 25 C 4.685403 4.171447 7.312096 5.296761 4.834389 26 C 9.124461 9.134611 2.509989 10.489716 10.501850 27 C 8.074377 7.529715 2.484105 9.380786 8.907798 28 C 10.313873 10.123471 3.780463 11.671803 11.503557 29 C 9.393238 8.695308 3.763726 10.681416 10.061724 30 C 10.435599 9.928676 4.269673 11.760262 11.305867 31 C 11.783371 11.148074 5.704806 13.093011 12.514792 32 H 2.751412 3.851852 4.310041 3.981764 4.822115 33 H 4.138307 4.472220 3.620768 5.461270 5.724153 34 H 2.923591 4.159669 4.700299 4.202378 5.157165 35 H 4.563404 3.834219 4.110429 5.585236 4.990100 36 H 3.374238 3.007328 5.356609 4.161316 3.855826 37 H 4.556266 4.632447 4.321529 5.524853 5.586070 38 H 3.997421 2.871713 4.913495 5.045310 4.186130 39 H 3.350878 1.082974 6.587720 3.866006 2.145303 40 H 2.151569 3.865455 8.647680 1.082442 3.410001 41 H 3.839308 2.163298 8.902247 3.399921 1.083116 42 H 3.414538 4.632646 7.091765 4.060802 5.146079 43 H 7.573219 8.317972 2.212403 8.918445 9.575402 44 H 5.569871 4.710464 8.037792 6.064829 5.264610 45 H 9.262243 9.535604 2.740299 10.628131 10.875705 46 H 7.297588 6.559029 2.673465 8.561819 7.928743 47 H 11.253137 11.158421 4.654718 12.618729 12.536226 48 H 9.718649 8.766082 4.630886 10.952969 10.100169 21 22 23 24 25 21 C 0.000000 22 C 6.888688 0.000000 23 C 4.793288 8.844618 0.000000 24 C 7.844238 2.537823 9.783685 0.000000 25 C 2.091393 7.716385 5.337652 8.016493 0.000000 26 C 8.969984 3.031381 11.090897 1.400557 9.219841 27 C 7.913354 3.763509 9.722068 1.400302 7.723829 28 C 10.000664 4.411473 12.189534 2.421720 10.039114 29 C 9.061342 4.946471 10.952468 2.422072 8.679340 30 C 10.042744 5.207784 12.128135 2.794146 9.794962 31 C 11.274859 6.618957 13.399851 4.229301 10.875705 32 H 4.832797 4.220995 4.847026 5.694018 5.970505 33 H 3.238776 3.841960 6.110403 4.618957 3.884613 34 H 2.644442 4.520558 5.145933 5.959073 4.136297 35 H 6.343653 4.880913 5.734600 4.919115 6.513717 36 H 6.019743 5.791719 4.337020 6.413614 6.495839 37 H 6.910563 4.656825 5.955436 5.393390 7.551936 38 H 3.704335 5.656436 5.086940 5.589491 3.184000 39 H 4.594740 7.261947 3.369084 7.390178 4.181290 40 H 4.723372 8.516575 2.161419 9.974061 6.027773 41 H 5.582953 9.420938 2.144300 9.812196 5.307645 42 H 1.080323 6.936738 4.875450 8.215073 3.150751 43 H 7.627759 1.079889 9.814906 2.942620 8.521012 44 H 3.135671 8.553270 5.901041 8.606318 1.080418 45 H 9.185492 2.744352 11.344473 2.162237 9.660116 46 H 7.223527 4.025705 8.807916 2.146646 6.914802 47 H 10.900768 5.074526 13.184984 3.404342 11.001653 48 H 9.328766 5.884769 11.093773 3.405026 8.708874 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788436 0.000000 29 C 2.788889 1.385923 2.426339 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149695 8.073707 7.528165 8.391183 33 H 5.758930 4.830357 6.833848 6.069093 6.967495 34 H 7.025191 6.364552 8.232615 7.674741 8.519409 35 H 6.212847 4.763144 7.164332 5.943737 7.049533 36 H 7.669943 6.423766 8.739166 7.662508 8.737059 37 H 6.492272 5.654953 7.606801 6.901572 7.786441 38 H 6.948984 5.179023 7.790912 6.255568 7.490735 39 H 8.783224 6.971766 9.664325 8.044686 9.337160 40 H 11.151317 10.207988 12.382140 11.535881 12.559307 41 H 11.193946 9.449602 12.122879 10.524893 11.819754 42 H 9.272481 8.450155 10.385314 9.655725 10.560058 43 H 2.929259 4.299321 4.257653 5.299983 5.282682 44 H 9.813446 8.163093 10.525448 8.999525 10.154422 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408325 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281957 3.310859 0.000000 34 H 9.883758 2.593222 1.778188 0.000000 35 H 8.298876 3.058448 4.284842 4.731610 0.000000 36 H 10.024794 2.492396 4.744207 4.530222 1.775857 37 H 9.105326 2.474205 4.898334 4.856635 1.774408 38 H 8.657846 4.034870 2.573321 3.479220 3.482195 39 H 10.487579 4.308057 4.508510 4.616919 3.521139 40 H 13.918773 4.511536 6.141411 4.677847 6.460486 41 H 12.965110 5.798262 6.571226 6.156891 5.546315 42 H 11.840392 4.756652 3.631760 2.540477 6.742606 43 H 6.622557 5.156267 4.672211 5.294774 5.939017 44 H 11.140018 6.907526 4.774922 5.187968 7.120489 45 H 4.583586 6.827929 6.013185 7.077861 6.644981 46 H 4.597192 5.590507 4.285537 5.829638 3.961850 47 H 2.675920 8.947397 7.748239 9.090521 8.164319 48 H 2.675822 8.060443 6.519982 8.177818 6.189136 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816081 0.000000 39 H 3.154523 4.692982 2.392708 0.000000 40 H 4.968672 6.177953 6.022875 4.948371 0.000000 41 H 4.521326 6.287859 4.732922 2.493790 4.298143 42 H 6.245749 7.042994 4.521803 5.253138 4.320176 43 H 6.830250 5.623397 6.644921 8.319743 9.356409 44 H 7.183617 8.308042 3.707800 4.555735 6.826797 45 H 7.949640 6.654791 7.500703 9.294876 11.201956 46 H 5.632637 5.100887 4.220569 5.944998 9.441335 47 H 9.706950 8.492614 8.837114 10.725123 13.291795 48 H 7.933116 7.349426 6.311121 8.009989 11.864723 41 42 43 44 45 41 H 0.000000 42 H 6.040882 0.000000 43 H 10.464139 7.607855 0.000000 44 H 5.538129 4.166698 9.360882 0.000000 45 H 11.637420 9.366112 2.295031 10.335463 0.000000 46 H 8.426551 7.829588 4.766110 7.323949 4.295010 47 H 13.175858 11.238810 4.714303 11.498267 2.454712 48 H 10.460482 10.016692 6.315913 8.905859 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833814 0.0627091 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8569256465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8148111528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 0.000005 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1951. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1951. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3341 2933. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003671 -0.000002481 2 9 0.000000407 -0.000002263 -0.000000556 3 9 -0.000000292 0.000002091 0.000000575 4 8 -0.000000064 0.000001916 0.000000664 5 7 0.000000695 -0.000000826 0.000003260 6 7 0.000000300 -0.000000352 -0.000001827 7 7 0.000000164 0.000000554 0.000004183 8 7 0.000000100 -0.000000460 0.000005948 9 7 -0.000000129 0.000001980 -0.000000615 10 6 -0.000000196 0.000000257 0.000000227 11 6 0.000000011 -0.000000360 -0.000001973 12 6 0.000000117 -0.000001386 0.000001693 13 6 -0.000000016 0.000000718 0.000000098 14 6 -0.000000264 0.000001139 -0.000003115 15 6 0.000000020 -0.000001281 -0.000001417 16 6 -0.000000277 -0.000000882 0.000000232 17 6 -0.000000256 0.000002390 0.000000768 18 6 0.000000006 -0.000001706 -0.000002058 19 6 0.000000405 -0.000000182 0.000000285 20 6 -0.000000810 0.000002963 0.000000762 21 6 0.000000232 -0.000001669 0.000004100 22 6 0.000000456 -0.000003098 -0.000002095 23 6 -0.000000327 0.000001627 -0.000000007 24 6 0.000000107 -0.000000827 -0.000001593 25 6 -0.000000178 0.000000279 0.000005772 26 6 0.000000330 -0.000001682 -0.000001992 27 6 -0.000000143 0.000000755 -0.000000915 28 6 0.000000247 -0.000001143 -0.000001835 29 6 -0.000000200 0.000001727 -0.000000627 30 6 -0.000000068 0.000000627 -0.000001052 31 6 -0.000000712 0.000001265 -0.000000784 32 1 0.000000254 -0.000001408 -0.000002246 33 1 0.000000239 -0.000001560 0.000001515 34 1 0.000000604 -0.000002579 0.000001171 35 1 -0.000000453 0.000002209 -0.000002757 36 1 -0.000000378 0.000001788 -0.000003093 37 1 -0.000000251 0.000000721 -0.000004468 38 1 -0.000000301 0.000001755 0.000001924 39 1 -0.000000652 0.000003536 0.000000810 40 1 0.000000149 -0.000001211 -0.000000235 41 1 -0.000000716 0.000004344 0.000000985 42 1 0.000000658 -0.000002873 0.000003857 43 1 0.000000653 -0.000004485 -0.000002322 44 1 -0.000000152 0.000001612 0.000006669 45 1 0.000000536 -0.000003072 -0.000002747 46 1 -0.000000297 0.000001693 -0.000000453 47 1 0.000000256 -0.000001880 -0.000002247 48 1 -0.000000520 0.000002907 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006669 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000103 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= -6.87D-11 DEPred=-7.63D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.92108759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215217D-03 Quartic linear search produced a step of -0.21579. Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 -0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 -0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 -0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 -0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 -0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 0.00000 -0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 -0.00000 0.00000 0.00000 2.94486 R17 2.92719 -0.00000 0.00000 -0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R26 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 -0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 -0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 -0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 -0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 -0.00000 0.00000 0.00000 1.87485 A3 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 -0.00000 -0.00000 0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 -0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 0.00000 0.00000 1.95215 A7 1.79224 -0.00000 -0.00000 -0.00000 -0.00000 1.79224 A8 1.79128 -0.00000 -0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87562 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 -0.00000 0.00000 -0.00000 -0.00000 1.91086 A14 1.92101 0.00000 -0.00000 0.00000 0.00000 1.92101 A15 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A16 1.96079 0.00000 0.00000 0.00000 0.00000 1.96079 A17 1.85600 -0.00000 -0.00000 -0.00000 -0.00000 1.85600 A18 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 -0.00000 -0.00000 -0.00000 1.89790 A20 1.87424 0.00000 -0.00000 -0.00000 -0.00000 1.87424 A21 1.93199 -0.00000 -0.00000 -0.00000 -0.00000 1.93199 A22 1.89675 0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A25 1.94871 0.00000 0.00000 0.00000 0.00000 1.94871 A26 1.90700 -0.00000 0.00000 0.00000 0.00000 1.90700 A27 2.14456 0.00000 -0.00000 0.00000 -0.00000 2.14456 A28 2.10715 -0.00000 0.00000 0.00000 0.00000 2.10715 A29 2.03146 -0.00000 0.00000 -0.00000 -0.00000 2.03146 A30 1.92594 0.00000 0.00000 -0.00000 0.00000 1.92594 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 -0.00000 -0.00000 -0.00000 1.90013 A34 1.89796 0.00000 -0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 -0.00000 0.00000 1.89211 A36 1.98580 0.00000 -0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 -0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 -0.00000 -0.00000 -0.00000 -0.00000 2.08221 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15856 -0.00000 -0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 2.00379 0.00000 -0.00000 -0.00000 -0.00000 2.00379 A46 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 0.00000 0.00000 0.00000 0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 -0.00000 -0.00000 -0.00000 -0.00000 2.06624 A52 2.11999 -0.00000 -0.00000 -0.00000 -0.00000 2.11999 A53 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 -0.00000 -0.00000 -0.00000 -0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 0.00000 0.00000 0.00000 0.00000 1.92094 A58 2.11081 -0.00000 -0.00000 -0.00000 -0.00000 2.11081 A59 2.25134 0.00000 0.00000 0.00000 0.00000 2.25134 A60 2.06823 -0.00000 -0.00000 -0.00000 -0.00000 2.06823 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 0.00000 0.00000 -0.00000 0.00000 2.08486 A65 2.07748 -0.00000 -0.00000 -0.00000 -0.00000 2.07748 A66 2.00255 0.00000 0.00000 0.00000 0.00000 2.00255 A67 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 -0.00000 -0.00000 -0.00000 -0.00000 2.15694 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A71 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A72 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A73 2.07781 -0.00000 -0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09781 A75 2.08849 -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 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.455640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700353 2.596316 2 9 0 -3.549656 -1.001938 1.765938 3 9 0 -6.991706 -0.957328 -1.399686 4 8 0 -0.814814 0.237137 -1.265065 5 7 0 -2.120063 2.019273 0.700888 6 7 0 1.556010 -1.052335 0.249755 7 7 0 -1.849473 2.725921 -0.421318 8 7 0 -3.659649 3.572224 0.623155 9 7 0 8.633944 0.988886 -1.670922 10 6 0 -1.514319 -0.222100 -0.134175 11 6 0 -0.878590 -1.580414 0.289266 12 6 0 -1.368029 0.817721 1.004588 13 6 0 -2.998793 -0.433061 -0.467713 14 6 0 -0.819081 -2.561713 -0.885882 15 6 0 0.489742 -1.407778 0.898001 16 6 0 -3.943013 -0.807238 0.486977 17 6 0 -3.470925 -0.246564 -1.766912 18 6 0 2.659361 -0.983886 1.074635 19 6 0 -5.286041 -0.989736 0.207553 20 6 0 -4.810023 -0.418989 -2.100405 21 6 0 -3.204802 2.529840 1.300416 22 6 0 2.418024 -1.299719 2.383126 23 6 0 -5.695244 -0.787678 -1.101112 24 6 0 3.954479 -0.573916 0.498168 25 6 0 -2.799840 3.644697 -0.422090 26 6 0 5.152626 -0.726749 1.207144 27 6 0 3.991120 -0.017041 -0.786119 28 6 0 6.358177 -0.324425 0.655382 29 6 0 5.191246 0.386784 -1.349505 30 6 0 6.380384 0.235429 -0.627530 31 6 0 7.626666 0.651829 -1.204647 32 1 0 -1.529859 -1.997163 1.062300 33 1 0 -0.314000 1.082012 1.108749 34 1 0 -1.736498 0.429522 1.952970 35 1 0 -0.160784 -2.178978 -1.666560 36 1 0 -1.815359 -2.714768 -1.307420 37 1 0 -0.436333 -3.526788 -0.545844 38 1 0 -1.013336 1.183806 -1.365623 39 1 0 -2.758273 0.035143 -2.532158 40 1 0 -5.982873 -1.277096 0.984426 41 1 0 -5.163868 -0.271777 -3.113451 42 1 0 -3.614329 2.120788 2.212590 43 1 0 3.102979 -1.306503 3.217963 44 1 0 -2.867256 4.390607 -1.200792 45 1 0 5.153025 -1.174218 2.194750 46 1 0 3.064934 0.097415 -1.336529 47 1 0 7.281085 -0.447565 1.210399 48 1 0 5.210985 0.819599 -2.343224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447678 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599528 4.266339 6.292763 0.000000 5 N 5.073857 3.507961 6.083212 2.957137 0.000000 6 N 2.560102 5.326272 8.705925 3.094871 4.811633 7 N 5.960402 4.644529 6.400476 2.824265 1.353484 8 N 7.159534 4.716038 5.975896 4.772973 2.188155 9 N 9.347888 12.814660 15.748722 9.487301 11.060554 10 C 3.850964 2.891569 5.669553 1.406811 2.467390 11 C 2.834394 3.106410 6.372674 2.392385 3.829940 12 C 3.663102 2.941141 6.368444 2.407166 1.449661 13 C 5.014999 2.369867 4.133616 2.419649 2.855125 14 C 3.920797 4.113524 6.398386 2.824422 5.019545 15 C 1.744963 4.151476 7.839281 3.014376 4.312148 16 C 5.234459 1.352176 3.588391 3.734435 3.370174 17 C 6.251624 3.613561 3.610532 2.746041 3.612324 18 C 2.534284 6.247409 9.963236 4.362911 5.656991 19 C 6.542921 2.333184 2.343834 4.864740 4.395559 20 C 7.400460 4.108158 2.353839 4.134003 4.585657 21 C 5.943268 3.578979 5.813048 4.189299 1.340436 22 C 1.715501 6.006896 10.147409 5.111015 5.868550 23 C 7.498076 3.587400 1.341171 4.989561 4.889591 24 C 3.981524 7.622498 11.116106 5.149073 6.608009 25 C 7.097798 5.190463 6.301275 4.032667 2.089301 26 C 4.705411 8.724545 12.423104 6.530791 7.790311 27 C 4.969007 8.021615 11.040066 4.836424 6.610925 28 C 6.079411 9.992873 13.521954 7.446829 8.796338 29 C 6.287236 9.382851 12.256976 6.008517 7.766877 30 C 6.759308 10.289094 13.447367 7.223388 8.786603 31 C 8.190312 11.682016 14.707965 8.451876 10.024954 32 H 2.775147 2.359059 6.080658 3.304545 4.075626 33 H 3.334025 3.904384 7.419091 2.568973 2.075253 34 H 3.346784 2.317671 6.385989 3.352949 2.059646 35 H 4.388139 4.965070 6.944432 2.535067 5.202778 36 H 4.787424 3.922640 5.467328 3.117151 5.151436 37 H 3.827398 4.627308 7.092537 3.850670 5.928583 38 H 5.212772 4.584438 6.350316 0.972474 2.488638 39 H 6.458876 4.491709 4.493266 2.328811 3.846644 40 H 6.949301 2.570412 2.608445 5.836261 5.086034 41 H 8.353301 5.191075 2.597684 4.752872 5.390997 42 H 5.823657 3.155170 5.824947 4.845566 2.127998 43 H 2.452359 6.816061 11.106181 6.150566 6.684057 44 H 8.043707 6.192471 6.756556 4.633353 3.130160 45 H 4.439005 8.714942 12.667340 7.041119 8.082563 46 H 4.898489 7.388280 10.111996 3.882921 5.893115 47 H 6.779920 10.859139 14.518435 8.493546 9.732753 48 H 7.108311 9.846423 12.367433 6.149142 8.028082 6 7 8 9 10 6 N 0.000000 7 N 5.130582 0.000000 8 N 6.980622 2.254749 0.000000 9 N 7.612670 10.699572 12.769842 0.000000 10 C 3.203688 2.980874 4.424125 10.335150 0.000000 11 C 2.491527 4.471249 5.864763 10.046490 1.558355 12 C 3.552026 2.430272 3.603374 10.355052 1.549003 13 C 4.652364 3.361883 4.203455 11.780926 1.536038 14 C 3.034625 5.407088 6.926125 10.128313 2.553861 15 C 1.297494 4.929503 6.487943 8.869690 2.547053 16 C 5.509592 4.206082 4.390732 12.886522 2.574251 17 C 5.475974 3.643542 4.509011 12.168131 2.548476 18 C 1.379310 6.027448 7.803324 6.864806 4.411480 19 C 6.842468 5.100156 4.861004 14.184837 3.864185 20 C 6.815479 4.634074 4.966983 13.524305 3.842718 21 C 6.049892 2.199939 1.323682 12.302817 3.533972 22 C 2.314203 6.502478 7.985702 7.765995 4.791805 23 C 7.380757 5.253328 5.111310 14.450138 4.328392 24 C 2.458302 6.739454 8.670700 5.389313 5.516465 25 C 6.441034 1.321873 1.355381 11.804421 4.085043 26 C 3.736073 7.975099 9.822342 4.831795 6.819235 27 C 2.841589 6.462928 8.567563 4.832245 5.547697 28 C 4.873930 8.822098 10.749035 3.509358 7.912653 29 C 4.224173 7.476952 9.611283 3.509702 6.841957 30 C 5.069768 8.600908 10.653670 2.595168 7.923325 31 C 6.470883 9.732044 11.800444 1.160012 9.244852 32 H 3.327990 4.960928 5.978874 10.940287 2.140712 33 H 2.964835 2.720518 4.198848 9.370216 2.164795 34 H 3.992174 3.305065 3.917077 10.999617 2.197761 35 H 2.808732 5.334823 7.110638 9.347868 2.830130 36 H 4.068735 5.512480 6.830432 11.092210 2.771376 37 H 3.274955 6.411618 7.883673 10.194462 3.500356 38 H 3.769790 1.992224 4.082003 9.654078 1.934947 39 H 5.247351 3.538622 4.824875 11.464466 2.713653 40 H 7.577930 5.923281 5.389229 15.027871 4.725702 41 H 7.554945 5.217182 5.567876 13.930175 4.711449 42 H 6.376036 3.227751 2.152911 12.898956 3.925107 43 H 3.356780 7.350619 8.733164 7.730562 5.807943 44 H 7.162052 2.101104 2.150446 12.002930 4.923938 45 H 4.091012 8.431482 10.132219 5.633759 7.126283 46 H 2.472868 5.647836 7.818866 5.649816 4.745240 47 H 5.836529 9.803092 11.670614 3.492225 8.900441 48 H 4.856596 7.561604 9.750102 3.492463 7.155051 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532143 3.910984 3.075251 0.000000 15 C 1.507546 2.900951 3.871062 2.495359 0.000000 16 C 3.166635 3.088521 1.393913 3.836910 4.492094 17 C 3.567523 3.638143 1.394850 3.628829 4.912948 18 C 3.672840 4.412546 5.890412 4.293335 2.217687 19 C 4.447606 4.387823 2.448954 4.860087 5.831907 20 C 4.745060 4.797682 2.438531 4.689770 6.168925 21 C 4.829893 2.528359 3.456516 6.032866 5.414465 22 C 3.915445 4.551716 6.182256 4.770523 2.436298 23 C 5.075602 5.073073 2.792453 5.193312 6.529550 24 C 4.941178 5.524690 7.021450 5.352925 3.586028 25 C 5.612398 3.475239 4.082864 6.531312 6.171831 26 C 6.160099 6.704130 8.326886 6.588561 4.722485 27 C 5.226343 5.711736 7.009517 5.442732 4.126749 28 C 7.354070 7.817973 9.424756 7.674241 5.972525 29 C 6.587743 6.982231 8.278070 6.710634 5.511432 30 C 7.538601 7.939822 9.404328 7.728069 6.302939 31 C 8.919309 9.263519 10.706094 9.042075 7.720026 32 H 1.093349 2.820123 2.635360 2.149263 2.110250 33 H 2.842328 1.091639 3.462484 4.184542 2.624780 34 H 2.746591 1.088989 2.863066 4.224716 3.073236 35 H 2.167667 4.191978 3.541152 1.090550 2.755886 36 H 2.171106 4.245464 2.704036 1.092561 3.447548 37 H 2.163648 4.706024 4.017892 1.092471 2.726263 38 H 3.224551 2.424402 2.713400 3.781111 3.754936 39 H 3.755484 3.879920 2.130492 3.635155 4.939394 40 H 5.160325 5.068082 3.424301 5.640305 6.474511 41 H 5.626243 5.705580 3.422498 5.392870 7.024638 42 H 4.988219 2.864108 3.753006 6.272141 5.569768 43 H 4.950272 5.422293 7.181833 5.813746 3.495925 44 H 6.467468 4.458350 4.880827 7.254580 7.021084 45 H 6.338474 6.921593 8.607564 6.861595 4.845856 46 H 4.583635 5.064665 6.148580 4.728596 3.726976 47 H 8.289278 8.743596 10.415957 8.629989 6.865999 48 H 7.054998 7.381820 8.513939 7.065325 6.144663 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630829 6.796943 0.000000 19 C 1.383874 2.783068 7.992577 0.000000 20 C 2.756263 1.390730 8.135827 2.424668 0.000000 21 C 3.513222 4.145810 6.840004 4.232413 4.778902 22 C 6.655879 7.280911 1.367531 8.011356 8.551163 23 C 2.364894 2.384049 8.635497 1.385958 1.384967 24 C 7.900946 7.770094 1.475710 9.254435 9.142924 25 C 4.685400 4.171429 7.312103 5.296755 4.834368 26 C 9.124460 9.134616 2.509989 10.489715 10.501855 27 C 8.074382 7.529724 2.484105 9.380790 8.907806 28 C 10.313874 10.123478 3.780463 11.671804 11.503564 29 C 9.393245 8.695318 3.763726 10.681422 10.061734 30 C 10.435603 9.928685 4.269673 11.760267 11.305875 31 C 11.783376 11.148084 5.704806 13.093016 12.514802 32 H 2.751406 3.851854 4.310040 3.981759 4.822117 33 H 4.138309 4.472216 3.620770 5.461272 5.724150 34 H 2.923597 4.159670 4.700296 4.202384 5.157167 35 H 4.563403 3.834230 4.110428 5.585235 4.990110 36 H 3.374232 3.007335 5.356609 4.161312 3.855832 37 H 4.556257 4.632453 4.321531 5.524845 5.586075 38 H 3.997423 2.871712 4.913498 5.045313 4.186130 39 H 3.350879 1.082974 6.587727 3.866006 2.145302 40 H 2.151569 3.865455 8.647677 1.082442 3.410001 41 H 3.839308 2.163298 8.902251 3.399921 1.083116 42 H 3.414544 4.632640 7.091765 4.060807 5.146073 43 H 7.573213 8.317972 2.212404 8.918439 9.575401 44 H 5.569866 4.710442 8.037800 6.064820 5.264585 45 H 9.262240 9.535608 2.740300 10.628127 10.875709 46 H 7.297595 6.559039 2.673466 8.561826 7.928753 47 H 11.253137 11.158427 4.654718 12.618728 12.536232 48 H 9.718658 8.766093 4.630886 10.952978 10.100181 21 22 23 24 25 21 C 0.000000 22 C 6.888683 0.000000 23 C 4.793283 8.844616 0.000000 24 C 7.844247 2.537824 9.783688 0.000000 25 C 2.091393 7.716385 5.337638 8.016508 0.000000 26 C 8.969987 3.031381 11.090899 1.400558 9.219852 27 C 7.913376 3.763510 9.722075 1.400302 7.723858 28 C 10.000673 4.411474 12.189538 2.421720 10.039132 29 C 9.061368 4.946472 10.952476 2.422072 8.679376 30 C 10.042763 5.207785 12.128142 2.794146 9.794990 31 C 11.274882 6.618958 13.399858 4.229301 10.875739 32 H 4.832793 4.220994 4.847024 5.694018 5.970499 33 H 3.238777 3.841957 6.110402 4.618963 3.884614 34 H 2.644442 4.520550 5.145937 5.959074 4.136297 35 H 6.343655 4.880913 5.734605 4.919112 6.513718 36 H 6.019740 5.791720 4.337021 6.413612 6.495830 37 H 6.910560 4.656830 5.955434 5.393389 7.551933 38 H 3.704334 5.656435 5.086942 5.589498 3.183997 39 H 4.594727 7.261951 3.369083 7.390187 4.181267 40 H 4.723377 8.516569 2.161419 9.974060 6.027771 41 H 5.582940 9.420940 2.144300 9.812203 5.307619 42 H 1.080323 6.936731 4.875449 8.215079 3.150750 43 H 7.627753 1.079889 9.814903 2.942622 8.521012 44 H 3.135670 8.553272 5.901024 8.606335 1.080418 45 H 9.185486 2.744352 11.344473 2.162237 9.660118 46 H 7.223556 4.025707 8.807924 2.146646 6.914838 47 H 10.900774 5.074526 13.184987 3.404342 11.001668 48 H 9.328800 5.884771 11.093783 3.405026 8.708918 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803715 6.149694 8.073707 7.528164 8.391182 33 H 5.758932 4.830373 6.833854 6.069109 6.967506 34 H 7.025187 6.364561 8.232615 7.674752 8.519415 35 H 6.212847 4.763135 7.164331 5.943727 7.049527 36 H 7.669945 6.423759 8.739166 7.662500 8.737054 37 H 6.492276 5.654944 7.606802 6.901563 7.786436 38 H 6.948989 5.179038 7.790920 6.255585 7.490748 39 H 8.783233 6.971777 9.664335 8.044699 9.337172 40 H 11.151315 10.207992 12.382139 11.535886 12.559310 41 H 11.193953 9.449611 12.122887 10.524904 11.819764 42 H 9.272480 8.450172 10.385318 9.655746 10.560073 43 H 2.929259 4.299323 4.257654 5.299985 5.282685 44 H 9.813459 8.163126 10.525470 8.999564 10.154456 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.281971 3.310860 0.000000 34 H 9.883766 2.593221 1.778188 0.000000 35 H 8.298869 3.058447 4.284842 4.731612 0.000000 36 H 10.024788 2.492396 4.744206 4.530224 1.775857 37 H 9.105319 2.474203 4.898335 4.856635 1.774408 38 H 8.657861 4.034870 2.573316 3.479220 3.482201 39 H 10.487591 4.308062 4.508504 4.616918 3.521156 40 H 13.918777 4.511530 6.141414 4.677854 6.460483 41 H 12.965120 5.798265 6.571220 6.156891 5.546328 42 H 11.840410 4.756648 3.631761 2.540478 6.742608 43 H 6.622560 5.156266 4.672209 5.294765 5.939018 44 H 11.140057 6.907519 4.774923 5.187968 7.120489 45 H 4.583585 6.827929 6.013181 7.077851 6.644985 46 H 4.597192 5.590506 4.285559 5.829653 3.961836 47 H 2.675920 8.947397 7.748242 9.090517 8.164319 48 H 2.675821 8.060442 6.520003 8.177834 6.189123 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816085 0.000000 39 H 3.154534 4.692995 2.392704 0.000000 40 H 4.968665 6.177940 6.022879 4.948371 0.000000 41 H 4.521335 6.287868 4.732921 2.493790 4.298143 42 H 6.245748 7.042992 4.521804 5.253130 4.320185 43 H 6.830252 5.623401 6.644919 8.319746 9.356402 44 H 7.183607 8.308037 3.707797 4.555708 6.826792 45 H 7.949646 6.654801 7.500704 9.294883 11.201951 46 H 5.632626 5.100873 4.220590 5.945010 9.441341 47 H 9.706952 8.492617 8.837120 10.725132 13.291793 48 H 7.933105 7.349412 6.311143 8.010003 11.864731 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.464140 7.607846 0.000000 44 H 5.538097 4.166698 9.360884 0.000000 45 H 11.637426 9.366103 2.295028 10.335468 0.000000 46 H 8.426561 7.829613 4.766113 7.323987 4.295010 47 H 13.175866 11.238811 4.714303 11.498285 2.454712 48 H 10.460493 10.016721 6.315917 8.905909 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833822 0.0627090 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8568584061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8147439011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 596. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000600 -0.000003460 -0.000002377 2 9 0.000000384 -0.000002253 -0.000000501 3 9 -0.000000321 0.000002052 0.000000537 4 8 -0.000000080 0.000001609 0.000000647 5 7 0.000000569 -0.000000981 0.000003371 6 7 0.000000243 -0.000000259 -0.000001781 7 7 -0.000000132 0.000000527 0.000004212 8 7 0.000000224 -0.000000609 0.000005689 9 7 -0.000000181 0.000002073 -0.000000693 10 6 -0.000000110 0.000000265 0.000000205 11 6 -0.000000023 -0.000000391 -0.000001803 12 6 0.000000174 -0.000001315 0.000001629 13 6 -0.000000075 0.000000651 0.000000067 14 6 -0.000000271 0.000001237 -0.000003137 15 6 0.000000033 -0.000001352 -0.000001682 16 6 -0.000000093 -0.000000738 0.000000128 17 6 -0.000000328 0.000002449 0.000000727 18 6 0.000000126 -0.000001625 -0.000001915 19 6 0.000000268 -0.000000128 0.000000214 20 6 -0.000000635 0.000002921 0.000000724 21 6 0.000000363 -0.000001689 0.000004223 22 6 0.000000582 -0.000003387 -0.000002242 23 6 -0.000000327 0.000001670 0.000000207 24 6 0.000000068 -0.000000825 -0.000001598 25 6 -0.000000108 0.000000657 0.000005791 26 6 0.000000304 -0.000001792 -0.000002018 27 6 -0.000000156 0.000000835 -0.000000925 28 6 0.000000248 -0.000001125 -0.000001882 29 6 -0.000000251 0.000001695 -0.000000567 30 6 0.000000041 0.000000701 -0.000001155 31 6 -0.000000723 0.000001142 -0.000000599 32 1 0.000000239 -0.000001437 -0.000002231 33 1 0.000000300 -0.000001536 0.000001647 34 1 0.000000507 -0.000002601 0.000001114 35 1 -0.000000431 0.000002226 -0.000002813 36 1 -0.000000369 0.000001793 -0.000003076 37 1 -0.000000234 0.000000733 -0.000004488 38 1 -0.000000378 0.000001766 0.000001936 39 1 -0.000000588 0.000003438 0.000000812 40 1 0.000000153 -0.000001167 -0.000000192 41 1 -0.000000728 0.000004294 0.000000967 42 1 0.000000633 -0.000002900 0.000003870 43 1 0.000000700 -0.000004472 -0.000002355 44 1 -0.000000121 0.000001641 0.000006701 45 1 0.000000509 -0.000003154 -0.000002719 46 1 -0.000000298 0.000001732 -0.000000448 47 1 0.000000249 -0.000001927 -0.000002238 48 1 -0.000000557 0.000003018 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000001852 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 0.000000077 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= 5.28D-11 DEPred=-2.46D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-9.53597849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 -0.00000 -0.00000 1.83771 R7 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 0.00000 0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 -0.00000 0.00000 -0.00000 -0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -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 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.747687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763642 -1.700364 2.596319 2 9 0 -3.549661 -1.001912 1.765945 3 9 0 -6.991706 -0.957330 -1.399685 4 8 0 -0.814813 0.237123 -1.265068 5 7 0 -2.120055 2.019275 0.700877 6 7 0 1.556007 -1.052340 0.249758 7 7 0 -1.849462 2.725917 -0.421332 8 7 0 -3.659629 3.572237 0.623143 9 7 0 8.633930 0.988923 -1.670915 10 6 0 -1.514319 -0.222105 -0.134175 11 6 0 -0.878594 -1.580419 0.289272 12 6 0 -1.368025 0.817721 1.004582 13 6 0 -2.998793 -0.433064 -0.467712 14 6 0 -0.819087 -2.561723 -0.885871 15 6 0 0.489739 -1.407784 0.898005 16 6 0 -3.943016 -0.807226 0.486981 17 6 0 -3.470922 -0.246583 -1.766914 18 6 0 2.659360 -0.983895 1.074636 19 6 0 -5.286044 -0.989723 0.207558 20 6 0 -4.810020 -0.419008 -2.100407 21 6 0 -3.204788 2.529851 1.300406 22 6 0 2.418026 -1.299734 2.383126 23 6 0 -5.695244 -0.787680 -1.101111 24 6 0 3.954475 -0.573919 0.498168 25 6 0 -2.799821 3.644702 -0.422103 26 6 0 5.152627 -0.726783 1.207129 27 6 0 3.991108 -0.017005 -0.786103 28 6 0 6.358176 -0.324450 0.655368 29 6 0 5.191232 0.386830 -1.349486 30 6 0 6.380375 0.235445 -0.627527 31 6 0 7.626655 0.651856 -1.204641 32 1 0 -1.529863 -1.997163 1.062309 33 1 0 -0.313995 1.082009 1.108743 34 1 0 -1.736496 0.429528 1.952967 35 1 0 -0.160793 -2.178991 -1.666553 36 1 0 -1.815366 -2.714781 -1.307406 37 1 0 -0.436338 -3.526796 -0.545831 38 1 0 -1.013334 1.183792 -1.365633 39 1 0 -2.758268 0.035112 -2.532162 40 1 0 -5.982878 -1.277069 0.984433 41 1 0 -5.163862 -0.271809 -3.113456 42 1 0 -3.614317 2.120804 2.212582 43 1 0 3.102983 -1.306519 3.217960 44 1 0 -2.867232 4.390610 -1.200806 45 1 0 5.153032 -1.174284 2.194721 46 1 0 3.064918 0.097476 -1.336500 47 1 0 7.281088 -0.447614 1.210373 48 1 0 5.210965 0.819678 -2.343191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447689 0.000000 3 F 8.755888 4.676631 0.000000 4 O 4.599531 4.266339 6.292761 0.000000 5 N 5.073866 3.507950 6.083216 2.957138 0.000000 6 N 2.560102 5.326275 8.705922 3.094867 4.811627 7 N 5.960411 4.644521 6.400481 2.824268 1.353484 8 N 7.159544 4.716030 5.975915 4.772977 2.188155 9 N 9.347886 12.814653 15.748713 9.487289 11.060525 10 C 3.850968 2.891570 5.669553 1.406811 2.467390 11 C 2.834394 3.106418 6.372672 2.392384 3.829940 12 C 3.663111 2.941136 6.368446 2.407167 1.449661 13 C 5.015003 2.369867 4.133616 2.419648 2.855127 14 C 3.920793 4.113535 6.398382 2.824420 5.019544 15 C 1.744963 4.151483 7.839280 3.014376 4.312148 16 C 5.234466 1.352176 3.588391 3.734434 3.370170 17 C 6.251625 3.613561 3.610532 2.746040 3.612333 18 C 2.534283 6.247413 9.963234 4.362909 5.656990 19 C 6.542927 2.333184 2.343834 4.864739 4.395556 20 C 7.400460 4.108158 2.353839 4.134002 4.585665 21 C 5.943278 3.578969 5.813060 4.189301 1.340436 22 C 1.715501 6.006905 10.147411 5.111017 5.868557 23 C 7.498079 3.587399 1.341171 4.989560 4.889595 24 C 3.981524 7.622500 11.116102 5.149068 6.608000 25 C 7.097807 5.190456 6.301290 4.032672 2.089301 26 C 4.705412 8.724551 12.423102 6.530790 7.790317 27 C 4.969005 8.021608 11.040058 4.836410 6.610889 28 C 6.079411 9.992876 13.521950 7.446826 8.796336 29 C 6.287234 9.382842 12.256968 6.008504 7.766839 30 C 6.759307 10.289091 13.447360 7.223379 8.786582 31 C 8.190310 11.682011 14.707957 8.451866 10.024929 32 H 2.775147 2.359071 6.080658 3.304545 4.075627 33 H 3.334034 3.904379 7.419092 2.568975 2.075253 34 H 3.346795 2.317664 6.385991 3.352949 2.059645 35 H 4.388137 4.965077 6.944425 2.535061 5.202775 36 H 4.787420 3.922650 5.467325 3.117152 5.151438 37 H 3.827390 4.627325 7.092536 3.850667 5.928583 38 H 5.212779 4.584435 6.350314 0.972474 2.488640 39 H 6.458873 4.491709 4.493266 2.328809 3.846656 40 H 6.949309 2.570412 2.608445 5.836260 5.086029 41 H 8.353300 5.191075 2.597684 4.752871 5.391008 42 H 5.823668 3.155158 5.824958 4.845568 2.127998 43 H 2.452360 6.816070 11.106184 6.150570 6.684066 44 H 8.043716 6.192465 6.756574 4.633358 3.130160 45 H 4.439007 8.714954 12.667339 7.041121 8.082585 46 H 4.898486 7.388266 10.111987 3.882900 5.893061 47 H 6.779921 10.859146 14.518432 8.493544 9.732760 48 H 7.108308 9.846408 12.367422 6.149123 8.028028 6 7 8 9 10 6 N 0.000000 7 N 5.130576 0.000000 8 N 6.980615 2.254748 0.000000 9 N 7.612670 10.699538 12.769800 0.000000 10 C 3.203685 2.980875 4.424129 10.335140 0.000000 11 C 2.491527 4.471250 5.864767 10.046490 1.558355 12 C 3.552020 2.430273 3.603374 10.355032 1.549003 13 C 4.652361 3.361886 4.203464 11.780916 1.536038 14 C 3.034627 5.407089 6.926129 10.128322 2.553861 15 C 1.297494 4.929503 6.487944 8.869690 2.547053 16 C 5.509592 4.206079 4.390735 12.886514 2.574251 17 C 5.475968 3.643554 4.509033 12.168119 2.548476 18 C 1.379310 6.027446 7.803320 6.864805 4.411479 19 C 6.842467 5.100155 4.861010 14.184829 3.864185 20 C 6.815473 4.634086 4.967008 13.524293 3.842718 21 C 6.049886 2.199939 1.323682 12.302783 3.533974 22 C 2.314204 6.502485 7.985708 7.765993 4.791809 23 C 7.380754 5.253333 5.111327 14.450129 4.328392 24 C 2.458301 6.739443 8.670687 5.389313 5.516461 25 C 6.441028 1.321873 1.355381 11.804379 4.085047 26 C 3.736071 7.975104 9.822346 4.831796 6.819235 27 C 2.841592 6.462889 8.567520 4.832244 5.547684 28 C 4.873928 8.822094 10.749029 3.509358 7.912650 29 C 4.224175 7.476909 9.611234 3.509701 6.841944 30 C 5.069768 8.600883 10.653640 2.595168 7.923317 31 C 6.470884 9.732014 11.800408 1.160012 9.244842 32 H 3.327990 4.960930 5.978879 10.940288 2.140712 33 H 2.964829 2.720519 4.198846 9.370194 2.164795 34 H 3.992171 3.305065 3.917077 10.999599 2.197760 35 H 2.808735 5.334820 7.110639 9.347879 2.830126 36 H 4.068737 5.512485 6.830441 11.092220 2.771377 37 H 3.274955 6.411618 7.883679 10.194473 3.500356 38 H 3.769786 1.992226 4.082007 9.654060 1.934947 39 H 5.247342 3.538639 4.824900 11.464453 2.713652 40 H 7.577931 5.923277 5.389229 15.027863 4.725702 41 H 7.554937 5.217198 5.567907 13.930163 4.711449 42 H 6.376031 3.227751 2.152911 12.898925 3.925110 43 H 3.356780 7.350626 8.733170 7.730558 5.807947 44 H 7.162045 2.101104 2.150446 12.002884 4.923943 45 H 4.091007 8.431502 10.132241 5.633760 7.126287 46 H 2.472874 5.647775 7.818804 5.649815 4.745222 47 H 5.836526 9.803097 11.670618 3.492226 8.900441 48 H 4.856599 7.561542 9.750033 3.492462 7.155033 11 12 13 14 15 11 C 0.000000 12 C 2.549958 0.000000 13 C 2.526795 2.528146 0.000000 14 C 1.532142 3.910983 3.075250 0.000000 15 C 1.507546 2.900952 3.871062 2.495359 0.000000 16 C 3.166638 3.088519 1.393913 3.836914 4.492096 17 C 3.567518 3.638147 1.394850 3.628820 4.912944 18 C 3.672840 4.412545 5.890411 4.293334 2.217686 19 C 4.447608 4.387822 2.448954 4.860090 5.831909 20 C 4.745055 4.797686 2.438531 4.689762 6.168922 21 C 4.829896 2.528359 3.456522 6.032869 5.414465 22 C 3.915445 4.551723 6.182259 4.770520 2.436298 23 C 5.075600 5.073075 2.792453 5.193309 6.529549 24 C 4.941178 5.524683 7.021446 5.352927 3.586028 25 C 5.612402 3.475240 4.082872 6.531316 6.171832 26 C 6.160096 6.704135 8.326885 6.588553 4.722483 27 C 5.226346 5.711709 7.009507 5.442749 4.126750 28 C 7.354069 7.817972 9.424753 7.674237 5.972523 29 C 6.587745 6.982203 8.278059 6.710651 5.511433 30 C 7.538602 7.939806 9.404320 7.728075 6.302939 31 C 8.919310 9.263500 10.706085 9.042083 7.720026 32 H 1.093349 2.820124 2.635361 2.149264 2.110250 33 H 2.842327 1.091639 3.462484 4.184541 2.624780 34 H 2.746591 1.088989 2.863065 4.224715 3.073237 35 H 2.167667 4.191975 3.541147 1.090550 2.755887 36 H 2.171106 4.245465 2.704037 1.092561 3.447548 37 H 2.163648 4.706024 4.017892 1.092471 2.726260 38 H 3.224551 2.424404 2.713399 3.781109 3.754937 39 H 3.755477 3.879925 2.130492 3.635140 4.939387 40 H 5.160328 5.068079 3.424301 5.640311 6.474514 41 H 5.626237 5.705585 3.422498 5.392857 7.024633 42 H 4.988221 2.864108 3.753011 6.272143 5.569769 43 H 4.950272 5.422301 7.181837 5.813743 3.495925 44 H 6.467472 4.458351 4.880837 7.254586 7.021085 45 H 6.338469 6.921611 8.607567 6.861577 4.845853 46 H 4.583640 5.064622 6.148565 4.728625 3.726978 47 H 8.289275 8.743602 10.415956 8.629979 6.865998 48 H 7.055002 7.381781 8.513924 7.065350 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630831 6.796939 0.000000 19 C 1.383874 2.783068 7.992578 0.000000 20 C 2.756263 1.390730 8.135823 2.424668 0.000000 21 C 3.513222 4.145826 6.840001 4.232416 4.778919 22 C 6.655884 7.280911 1.367531 8.011361 8.551163 23 C 2.364894 2.384049 8.635495 1.385958 1.384967 24 C 7.900944 7.770088 1.475710 9.254434 9.142918 25 C 4.685402 4.171449 7.312099 5.296760 4.834391 26 C 9.124462 9.134611 2.509989 10.489716 10.501850 27 C 8.074374 7.529713 2.484105 9.380783 8.907797 28 C 10.313874 10.123472 3.780462 11.671803 11.503557 29 C 9.393235 8.695307 3.763726 10.681414 10.061724 30 C 10.435598 9.928676 4.269672 11.760261 11.305867 31 C 11.783369 11.148074 5.704806 13.093009 12.514792 32 H 2.751411 3.851850 4.310040 3.981763 4.822113 33 H 4.138308 4.472219 3.620768 5.461271 5.724153 34 H 2.923594 4.159672 4.700296 4.202382 5.157169 35 H 4.563404 3.834217 4.110430 5.585235 4.990097 36 H 3.374238 3.007326 5.356609 4.161315 3.855823 37 H 4.556265 4.632445 4.321528 5.524852 5.586067 38 H 3.997420 2.871713 4.913498 5.045309 4.186129 39 H 3.350879 1.082974 6.587720 3.866006 2.145303 40 H 2.151569 3.865455 8.647680 1.082442 3.410001 41 H 3.839308 2.163298 8.902246 3.399921 1.083116 42 H 3.414543 4.632653 7.091763 4.060809 5.146088 43 H 7.573219 8.317973 2.212403 8.918445 9.575402 44 H 5.569869 4.710465 8.037796 6.064826 5.264611 45 H 9.262246 9.535605 2.740299 10.628132 10.875705 46 H 7.297582 6.559027 2.673465 8.561815 7.928742 47 H 11.253139 11.158422 4.654718 12.618730 12.536226 48 H 9.718645 8.766080 4.630886 10.952965 10.100169 21 22 23 24 25 21 C 0.000000 22 C 6.888690 0.000000 23 C 4.793294 8.844618 0.000000 24 C 7.844236 2.537823 9.783684 0.000000 25 C 2.091393 7.716391 5.337652 8.016494 0.000000 26 C 8.969993 3.031383 11.090897 1.400557 9.219854 27 C 7.913338 3.763507 9.722067 1.400302 7.723815 28 C 10.000670 4.411474 12.189534 2.421719 10.039125 29 C 9.061326 4.946469 10.952467 2.422072 8.679326 30 C 10.042738 5.207783 12.128135 2.794146 9.794960 31 C 11.274852 6.618956 13.399850 4.229301 10.875702 32 H 4.832797 4.220994 4.847024 5.694018 5.970504 33 H 3.238776 3.841965 6.110404 4.618954 3.884612 34 H 2.644442 4.520558 5.145937 5.959069 4.136297 35 H 6.343654 4.880912 5.734598 4.919117 6.513718 36 H 6.019746 5.791717 4.337018 6.413615 6.495839 37 H 6.910564 4.656822 5.955434 5.393390 7.551937 38 H 3.704337 5.656441 5.086939 5.589493 3.184001 39 H 4.594745 7.261948 3.369083 7.390179 4.181294 40 H 4.723374 8.516575 2.161419 9.974060 6.027771 41 H 5.582961 9.420938 2.144300 9.812196 5.307648 42 H 1.080323 6.936738 4.875459 8.215069 3.150750 43 H 7.627761 1.079889 9.814906 2.942620 8.521018 44 H 3.135670 8.553277 5.901040 8.606321 1.080418 45 H 9.185509 2.744356 11.344473 2.162237 9.660138 46 H 7.223499 4.025702 8.807914 2.146646 6.914774 47 H 10.900780 5.074527 13.184984 3.404342 11.001671 48 H 9.328740 5.884767 11.093771 3.405026 8.708848 26 27 28 29 30 26 C 0.000000 27 C 2.413687 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719959 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149697 8.073706 7.528167 8.391183 33 H 5.758938 4.830340 6.833853 6.069076 6.967489 34 H 7.025194 6.364538 8.232616 7.674727 8.519402 35 H 6.212841 4.763156 7.164328 5.943748 7.049536 36 H 7.669938 6.423775 8.739162 7.662518 8.737062 37 H 6.492262 5.654966 7.606794 6.901585 7.786444 38 H 6.948991 5.179016 7.790918 6.255562 7.490735 39 H 8.783225 6.971765 9.664325 8.044686 9.337161 40 H 11.151318 10.207985 12.382140 11.535878 12.559305 41 H 11.193946 9.449602 12.122878 10.524893 11.819754 42 H 9.272486 8.450138 10.385317 9.655707 10.560051 43 H 2.929263 4.299318 4.257655 5.299980 5.282681 44 H 9.813461 8.163080 10.525461 8.999511 10.154422 45 H 1.084248 3.402156 2.131712 3.872975 3.385083 46 H 3.392342 1.083454 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872947 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797866 0.000000 33 H 8.281950 3.310860 0.000000 34 H 9.883750 2.593222 1.778188 0.000000 35 H 8.298880 3.058448 4.284841 4.731610 0.000000 36 H 10.024798 2.492395 4.744207 4.530224 1.775857 37 H 9.105329 2.474205 4.898333 4.856635 1.774408 38 H 8.657845 4.034870 2.573319 3.479221 3.482195 39 H 10.487579 4.308056 4.508509 4.616921 3.521137 40 H 13.918771 4.511535 6.141412 4.677851 6.460485 41 H 12.965110 5.798260 6.571225 6.156895 5.546311 42 H 11.840383 4.756652 3.631760 2.540477 6.742607 43 H 6.622556 5.156266 4.672217 5.294774 5.939017 44 H 11.140016 6.907525 4.774922 5.187968 7.120490 45 H 4.583586 6.827926 6.013201 7.077871 6.644969 46 H 4.597192 5.590510 4.285507 5.829616 3.961874 47 H 2.675920 8.947395 7.748249 9.090526 8.164311 48 H 2.675821 8.060445 6.519958 8.177799 6.189155 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980642 4.816082 0.000000 39 H 3.154521 4.692980 2.392707 0.000000 40 H 4.968672 6.177952 6.022874 4.948371 0.000000 41 H 4.521322 6.287856 4.732921 2.493790 4.298143 42 H 6.245752 7.042996 4.521805 5.253145 4.320182 43 H 6.830249 5.623393 6.644927 8.319745 9.356409 44 H 7.183618 8.308042 3.707801 4.555737 6.826793 45 H 7.949628 6.654772 7.500714 9.294876 11.201958 46 H 5.632655 5.100911 4.220553 5.944997 9.441330 47 H 9.706943 8.492602 8.837123 10.725123 13.291797 48 H 7.933131 7.349447 6.311109 8.009989 11.864719 41 42 43 44 45 41 H 0.000000 42 H 6.040892 0.000000 43 H 10.464139 7.607855 0.000000 44 H 5.538131 4.166698 9.360890 0.000000 45 H 11.637419 9.366127 2.295040 10.335487 0.000000 46 H 8.426551 7.829561 4.766106 7.323921 4.295010 47 H 13.175857 11.238819 4.714307 11.498287 2.454712 48 H 10.460482 10.016666 6.315909 8.905833 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833813 0.0627092 0.0596543 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8568929780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8147784873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3469 3239. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000651 -0.000003698 -0.000002402 2 9 0.000000386 -0.000002299 -0.000000555 3 9 -0.000000256 0.000002080 0.000000570 4 8 -0.000000060 0.000001785 0.000000669 5 7 0.000000621 -0.000000835 0.000003213 6 7 0.000000233 -0.000000250 -0.000001804 7 7 0.000000137 0.000000647 0.000004277 8 7 0.000000056 -0.000000536 0.000005989 9 7 -0.000000170 0.000001986 -0.000000632 10 6 -0.000000159 0.000000248 0.000000192 11 6 0.000000048 -0.000000423 -0.000001825 12 6 0.000000124 -0.000001291 0.000001647 13 6 -0.000000077 0.000000709 0.000000074 14 6 -0.000000265 0.000001112 -0.000003181 15 6 0.000000063 -0.000001275 -0.000001597 16 6 -0.000000239 -0.000000767 0.000000210 17 6 -0.000000346 0.000002415 0.000000716 18 6 0.000000029 -0.000001758 -0.000002066 19 6 0.000000399 -0.000000193 0.000000293 20 6 -0.000000672 0.000002978 0.000000766 21 6 0.000000276 -0.000001705 0.000004215 22 6 0.000000507 -0.000003096 -0.000002086 23 6 -0.000000403 0.000001633 0.000000051 24 6 0.000000131 -0.000000770 -0.000001523 25 6 -0.000000088 0.000000244 0.000005638 26 6 0.000000320 -0.000001784 -0.000001961 27 6 -0.000000179 0.000000852 -0.000000965 28 6 0.000000232 -0.000001142 -0.000001680 29 6 -0.000000338 0.000001688 -0.000000656 30 6 -0.000000075 0.000000657 -0.000001145 31 6 -0.000000541 0.000001279 -0.000000767 32 1 0.000000247 -0.000001381 -0.000002276 33 1 0.000000268 -0.000001556 0.000001589 34 1 0.000000574 -0.000002616 0.000001122 35 1 -0.000000446 0.000002211 -0.000002760 36 1 -0.000000357 0.000001799 -0.000003070 37 1 -0.000000259 0.000000730 -0.000004480 38 1 -0.000000337 0.000001803 0.000001950 39 1 -0.000000628 0.000003497 0.000000824 40 1 0.000000142 -0.000001212 -0.000000223 41 1 -0.000000743 0.000004340 0.000000976 42 1 0.000000670 -0.000002854 0.000003834 43 1 0.000000693 -0.000004482 -0.000002346 44 1 -0.000000144 0.000001644 0.000006657 45 1 0.000000512 -0.000003091 -0.000002766 46 1 -0.000000288 0.000001655 -0.000000457 47 1 0.000000282 -0.000001891 -0.000002230 48 1 -0.000000528 0.000002919 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006657 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000086 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.91D-11 DEPred=-1.75D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.29874504D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 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2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 0.00000 0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 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D102 0.02393 -0.00000 0.00000 -0.00000 -0.00000 0.02393 D103 0.00929 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 0.00000 0.00000 -0.00000 -0.00000 -3.11928 D105 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D106 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D109 -0.00524 -0.00000 0.00000 0.00000 0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D111 3.12353 -0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 0.00000 0.00000 0.00000 0.00000 -0.01137 D113 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D122 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D124 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 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 0.000037 0.000004 NO Predicted change in Energy=-3.219633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700336 2.596318 2 9 0 -3.549652 -1.001957 1.765932 3 9 0 -6.991703 -0.957336 -1.399691 4 8 0 -0.814814 0.237151 -1.265060 5 7 0 -2.120079 2.019277 0.700894 6 7 0 1.556015 -1.052327 0.249756 7 7 0 -1.849503 2.725920 -0.421319 8 7 0 -3.659676 3.572217 0.623164 9 7 0 8.633961 0.988850 -1.670927 10 6 0 -1.514321 -0.222091 -0.134173 11 6 0 -0.878586 -1.580403 0.289266 12 6 0 -1.368037 0.817729 1.004592 13 6 0 -2.998792 -0.433058 -0.467714 14 6 0 -0.819072 -2.561699 -0.885884 15 6 0 0.489745 -1.407765 0.898002 16 6 0 -3.943011 -0.807249 0.486973 17 6 0 -3.470925 -0.246552 -1.766911 18 6 0 2.659366 -0.983879 1.074636 19 6 0 -5.286038 -0.989751 0.207547 20 6 0 -4.810022 -0.418980 -2.100405 21 6 0 -3.204817 2.529839 1.300427 22 6 0 2.418027 -1.299707 2.383127 23 6 0 -5.695242 -0.787682 -1.101117 24 6 0 3.954486 -0.573916 0.498168 25 6 0 -2.799877 3.644689 -0.422088 26 6 0 5.152631 -0.726746 1.207148 27 6 0 3.991131 -0.017055 -0.786125 28 6 0 6.358185 -0.324432 0.655384 29 6 0 5.191260 0.386763 -1.349512 30 6 0 6.380396 0.235411 -0.627533 31 6 0 7.626680 0.651801 -1.204652 32 1 0 -1.529853 -1.997158 1.062298 33 1 0 -0.314010 1.082026 1.108753 34 1 0 -1.736504 0.429527 1.952974 35 1 0 -0.160777 -2.178960 -1.666562 36 1 0 -1.815349 -2.714758 -1.307423 37 1 0 -0.436321 -3.526774 -0.545849 38 1 0 -1.013347 1.183818 -1.365621 39 1 0 -2.758276 0.035166 -2.532155 40 1 0 -5.982869 -1.277121 0.984417 41 1 0 -5.163868 -0.271760 -3.113451 42 1 0 -3.614333 2.120789 2.212607 43 1 0 3.102981 -1.306492 3.217965 44 1 0 -2.867304 4.390594 -1.200794 45 1 0 5.153027 -1.174205 2.194758 46 1 0 3.064947 0.097400 -1.336538 47 1 0 7.281091 -0.447570 1.210404 48 1 0 5.211002 0.819569 -2.343235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447672 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599524 4.266338 6.292764 0.000000 5 N 5.073855 3.507968 6.083206 2.957138 0.000000 6 N 2.560102 5.326271 8.705928 3.094875 4.811646 7 N 5.960403 4.644528 6.400454 2.824261 1.353484 8 N 7.159532 4.716046 5.975884 4.772976 2.188156 9 N 9.347887 12.814669 15.748732 9.487314 11.060592 10 C 3.850962 2.891568 5.669553 1.406812 2.467389 11 C 2.834394 3.106403 6.372675 2.392384 3.829940 12 C 3.663100 2.941146 6.368442 2.407166 1.449661 13 C 5.014998 2.369867 4.133616 2.419650 2.855123 14 C 3.920799 4.113513 6.398386 2.824422 5.019544 15 C 1.744963 4.151471 7.839282 3.014376 4.312151 16 C 5.234456 1.352176 3.588391 3.734435 3.370177 17 C 6.251626 3.613560 3.610532 2.746043 3.612316 18 C 2.534283 6.247409 9.963239 4.362914 5.657006 19 C 6.542919 2.333184 2.343834 4.864741 4.395558 20 C 7.400461 4.108158 2.353839 4.134005 4.585648 21 C 5.943264 3.578993 5.813048 4.189302 1.340436 22 C 1.715500 6.006895 10.147411 5.111015 5.868558 23 C 7.498077 3.587400 1.341171 4.989563 4.889586 24 C 3.981524 7.622502 11.116111 5.149080 6.608032 25 C 7.097798 5.190464 6.301250 4.032666 2.089301 26 C 4.705410 8.724546 12.423108 6.530797 7.790330 27 C 4.969008 8.021623 11.040074 4.836435 6.610957 28 C 6.079411 9.992877 13.521960 7.446837 8.796363 29 C 6.287236 9.382861 12.256986 6.008530 7.766913 30 C 6.759308 10.289101 13.447375 7.223398 8.786636 31 C 8.190311 11.682024 14.707973 8.451888 10.024989 32 H 2.775147 2.359049 6.080660 3.304545 4.075626 33 H 3.334025 3.904388 7.419088 2.568970 2.075253 34 H 3.346781 2.317679 6.385990 3.352949 2.059646 35 H 4.388140 4.965061 6.944432 2.535067 5.202779 36 H 4.787426 3.922627 5.467328 3.117151 5.151435 37 H 3.827401 4.627295 7.092538 3.850670 5.928582 38 H 5.212772 4.584439 6.350311 0.972474 2.488640 39 H 6.458879 4.491709 4.493266 2.328813 3.846634 40 H 6.949299 2.570413 2.608444 5.836262 5.086036 41 H 8.353303 5.191075 2.597685 4.752874 5.390985 42 H 5.823651 3.155193 5.824961 4.845572 2.127998 43 H 2.452358 6.816060 11.106183 6.150566 6.684066 44 H 8.043709 6.192468 6.756521 4.633349 3.130160 45 H 4.439004 8.714941 12.667343 7.041122 8.082576 46 H 4.898490 7.388290 10.112006 3.882935 5.893151 47 H 6.779919 10.859141 14.518440 8.493553 9.732776 48 H 7.108312 9.846434 12.367444 6.149156 8.028123 6 7 8 9 10 6 N 0.000000 7 N 5.130598 0.000000 8 N 6.980635 2.254749 0.000000 9 N 7.612670 10.699623 12.769893 0.000000 10 C 3.203694 2.980868 4.424125 10.335163 0.000000 11 C 2.491527 4.471245 5.864763 10.046490 1.558355 12 C 3.552037 2.430273 3.603374 10.355078 1.549003 13 C 4.652368 3.361869 4.203452 11.780938 1.536038 14 C 3.034621 5.407081 6.926123 10.128303 2.553861 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509594 4.206074 4.390734 12.886532 2.574251 17 C 5.475979 3.643518 4.509000 12.168142 2.548477 18 C 1.379310 6.027469 7.803341 6.864806 4.411485 19 C 6.842469 5.100143 4.861002 14.184847 3.864185 20 C 6.815484 4.634048 4.966968 13.524316 3.842718 21 C 6.049904 2.199939 1.323682 12.302855 3.533974 22 C 2.314203 6.502492 7.985712 7.765995 4.791808 23 C 7.380760 5.253307 5.111300 14.450149 4.328392 24 C 2.458302 6.739485 8.670727 5.389313 5.516473 25 C 6.441050 1.321873 1.355381 11.804479 4.085039 26 C 3.736074 7.975129 9.822366 4.831795 6.819242 27 C 2.841589 6.462971 8.567603 4.832244 5.547709 28 C 4.873930 8.822135 10.749067 3.509357 7.912661 29 C 4.224173 7.477000 9.611329 3.509702 6.841970 30 C 5.069769 8.600953 10.653712 2.595168 7.923336 31 C 6.470883 9.732093 11.800491 1.160012 9.244864 32 H 3.327989 4.960924 5.978873 10.940286 2.140712 33 H 2.964849 2.720523 4.198849 9.370244 2.164794 34 H 3.992183 3.305066 3.917077 10.999638 2.197762 35 H 2.808728 5.334818 7.110639 9.347858 2.830129 36 H 4.068732 5.512470 6.830429 11.092201 2.771375 37 H 3.274947 6.411613 7.883672 10.194443 3.500355 38 H 3.769801 1.992220 4.082006 9.654106 1.934947 39 H 5.247358 3.538595 4.824861 11.464479 2.713655 40 H 7.577930 5.923272 5.389230 15.027880 4.725701 41 H 7.554950 5.217152 5.567858 13.930186 4.711450 42 H 6.376045 3.227751 2.152911 12.898986 3.925113 43 H 3.356780 7.350635 8.733174 7.730563 5.807945 44 H 7.162068 2.101104 2.150446 12.002998 4.923932 45 H 4.091013 8.431504 10.132234 5.633758 7.126287 46 H 2.472868 5.647881 7.818909 5.649816 4.745255 47 H 5.836529 9.803127 11.670644 3.492224 8.900449 48 H 4.856595 7.561657 9.750155 3.492464 7.155066 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836903 4.492092 17 C 3.567526 3.638140 1.394850 3.628834 4.912951 18 C 3.672840 4.412558 5.890416 4.293331 2.217687 19 C 4.447603 4.387824 2.448954 4.860082 5.831906 20 C 4.745063 4.797679 2.438531 4.689775 6.168928 21 C 4.829895 2.528359 3.456520 6.032868 5.414467 22 C 3.915445 4.551722 6.182258 4.770522 2.436298 23 C 5.075603 5.073072 2.792453 5.193312 6.529551 24 C 4.941178 5.524707 7.021456 5.352919 3.586028 25 C 5.612395 3.475239 4.082851 6.531306 6.171835 26 C 6.160099 6.704143 8.326891 6.588557 4.722485 27 C 5.226344 5.711761 7.009527 5.442722 4.126750 28 C 7.354071 7.817990 9.424764 7.674235 5.972525 29 C 6.587743 6.982257 8.278081 6.710624 5.511432 30 C 7.538602 7.939845 9.404338 7.728060 6.302940 31 C 8.919309 9.263543 10.706104 9.042064 7.720026 32 H 1.093349 2.820124 2.635361 2.149263 2.110249 33 H 2.842329 1.091639 3.462483 4.184543 2.624785 34 H 2.746592 1.088989 2.863068 4.224717 3.073238 35 H 2.167667 4.191979 3.541150 1.090550 2.755886 36 H 2.171105 4.245464 2.704034 1.092561 3.447548 37 H 2.163648 4.706025 4.017890 1.092471 2.726261 38 H 3.224551 2.424404 2.713397 3.781110 3.754940 39 H 3.755491 3.879916 2.130492 3.635166 4.939399 40 H 5.160321 5.068084 3.424301 5.640298 6.474509 41 H 5.626248 5.705576 3.422498 5.392878 7.024642 42 H 4.988224 2.864108 3.753018 6.272147 5.569770 43 H 4.950271 5.422300 7.181835 5.813745 3.495925 44 H 6.467463 4.458350 4.880811 7.254571 7.021088 45 H 6.338475 6.921602 8.607568 6.861594 4.845857 46 H 4.583635 5.064692 6.148591 4.728583 3.726976 47 H 8.289279 8.743612 10.415964 8.629983 6.866000 48 H 7.054998 7.381849 8.513952 7.065312 6.144664 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630832 6.796948 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513231 4.145808 6.840017 4.232420 4.778899 22 C 6.655879 7.280915 1.367531 8.011357 8.551167 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900951 7.770101 1.475710 9.254440 9.142931 25 C 4.685392 4.171404 7.312124 5.296742 4.834340 26 C 9.124464 9.134623 2.509990 10.489718 10.501861 27 C 8.074391 7.529734 2.484105 9.380798 8.907816 28 C 10.313879 10.123486 3.780463 11.671809 11.503572 29 C 9.393255 8.695330 3.763726 10.681432 10.061745 30 C 10.435612 9.928695 4.269673 11.760274 11.305885 31 C 11.783386 11.148095 5.704806 13.093024 12.514812 32 H 2.751402 3.851858 4.310039 3.981757 4.822121 33 H 4.138311 4.472212 3.620786 5.461272 5.724146 34 H 2.923602 4.159669 4.700305 4.202387 5.157167 35 H 4.563398 3.834234 4.110425 5.585231 4.990114 36 H 3.374224 3.007341 5.356605 4.161305 3.855838 37 H 4.556250 4.632459 4.321523 5.524839 5.586081 38 H 3.997422 2.871704 4.913510 5.045310 4.186122 39 H 3.350879 1.082974 6.587733 3.866006 2.145302 40 H 2.151569 3.865455 8.647679 1.082442 3.410000 41 H 3.839308 2.163298 8.902257 3.399921 1.083116 42 H 3.414564 4.632648 7.091773 4.060827 5.146083 43 H 7.573214 8.317975 2.212405 8.918440 9.575404 44 H 5.569853 4.710410 8.037823 6.064801 5.264547 45 H 9.262241 9.535613 2.740300 10.628128 10.875714 46 H 7.297606 6.559051 2.673466 8.561836 7.928763 47 H 11.253141 11.158435 4.654718 12.618732 12.536240 48 H 9.718671 8.766106 4.630886 10.952989 10.100193 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793284 8.844618 0.000000 24 C 7.844267 2.537824 9.783693 0.000000 25 C 2.091393 7.716399 5.337615 8.016540 0.000000 26 C 8.970004 3.031381 11.090904 1.400558 9.219883 27 C 7.913408 3.763511 9.722083 1.400302 7.723903 28 C 10.000697 4.411473 12.189544 2.421720 10.039171 29 C 9.061404 4.946473 10.952485 2.422072 8.679428 30 C 10.042795 5.207785 12.128150 2.794146 9.795039 31 C 11.274918 6.618958 13.399867 4.229301 10.875794 32 H 4.832795 4.220993 4.847026 5.694017 5.970494 33 H 3.238776 3.841967 6.110400 4.618984 3.884618 34 H 2.644442 4.520554 5.145938 5.959088 4.136297 35 H 6.343658 4.880912 5.734604 4.919106 6.513713 36 H 6.019742 5.791719 4.337021 6.413607 6.495820 37 H 6.910562 4.656826 5.955434 5.393378 7.551927 38 H 3.704338 5.656442 5.086936 5.589517 3.183996 39 H 4.594722 7.261956 3.369083 7.390196 4.181240 40 H 4.723386 8.516570 2.161418 9.974064 6.027761 41 H 5.582934 9.420944 2.144300 9.812210 5.307585 42 H 1.080323 6.936732 4.875464 8.215093 3.150750 43 H 7.627759 1.079889 9.814905 2.942622 8.521028 44 H 3.135670 8.553288 5.900992 8.606372 1.080418 45 H 9.185496 2.744350 11.344476 2.162237 9.660140 46 H 7.223592 4.025708 8.807934 2.146646 6.914885 47 H 10.900795 5.074525 13.184992 3.404342 11.001706 48 H 9.328842 5.884771 11.093794 3.405026 8.708978 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803713 6.149694 8.073706 7.528164 8.391181 33 H 5.758949 4.830401 6.833875 6.069139 6.967533 34 H 7.025198 6.364582 8.232629 7.674774 8.519434 35 H 6.212845 4.763123 7.164326 5.943715 7.049518 36 H 7.669942 6.423750 8.739160 7.662491 8.737046 37 H 6.492268 5.654926 7.606790 6.901544 7.786420 38 H 6.949005 5.179064 7.790940 6.255613 7.490773 39 H 8.783242 6.971789 9.664345 8.044711 9.337184 40 H 11.151317 10.208000 12.382143 11.535895 12.559317 41 H 11.193960 9.449621 12.122895 10.524914 11.819773 42 H 9.272490 8.450198 10.385334 9.655776 10.560097 43 H 2.929259 4.299325 4.257654 5.299987 5.282686 44 H 9.813496 8.163176 10.525516 8.999623 10.154512 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.281998 3.310861 0.000000 34 H 9.883786 2.593223 1.778188 0.000000 35 H 8.298859 3.058447 4.284844 4.731613 0.000000 36 H 10.024779 2.492396 4.744206 4.530224 1.775857 37 H 9.105300 2.474202 4.898337 4.856636 1.774408 38 H 8.657888 4.034870 2.573317 3.479222 3.482200 39 H 10.487603 4.308069 4.508499 4.616917 3.521166 40 H 13.918785 4.511526 6.141416 4.677859 6.460476 41 H 12.965130 5.798271 6.571215 6.156890 5.546334 42 H 11.840438 4.756654 3.631757 2.540476 6.742614 43 H 6.622560 5.156265 4.672218 5.294769 5.939017 44 H 11.140121 6.907512 4.774928 5.187968 7.120482 45 H 4.583584 6.827928 6.013192 7.077857 6.644986 46 H 4.597191 5.590507 4.285590 5.829677 3.961821 47 H 2.675919 8.947396 7.748261 9.090529 8.164315 48 H 2.675821 8.060442 6.520035 8.177859 6.189109 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980639 4.816084 0.000000 39 H 3.154546 4.693006 2.392693 0.000000 40 H 4.968656 6.177932 6.022877 4.948371 0.000000 41 H 4.521344 6.287877 4.732911 2.493789 4.298143 42 H 6.245756 7.042997 4.521809 5.253134 4.320208 43 H 6.830250 5.623398 6.644927 8.319751 9.356402 44 H 7.183592 8.308029 3.707794 4.555673 6.826776 45 H 7.949645 6.654797 7.500716 9.294891 11.201951 46 H 5.632616 5.100853 4.220619 5.945022 9.441351 47 H 9.706947 8.492607 8.837139 10.725142 13.291796 48 H 7.933094 7.349391 6.311174 8.010016 11.864742 41 42 43 44 45 41 H 0.000000 42 H 6.040880 0.000000 43 H 10.464143 7.607845 0.000000 44 H 5.538051 4.166697 9.360903 0.000000 45 H 11.637432 9.366105 2.295025 10.335495 0.000000 46 H 8.426571 7.829643 4.766116 7.324038 4.295010 47 H 13.175873 11.238823 4.714303 11.498331 2.454711 48 H 10.460505 10.016756 6.315919 8.905976 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833830 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8563148617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8142003625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 -0.000004 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 263 161. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 4 cycles NFock= 4 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 0.000000506 -0.000003441 -0.000002280 2 9 0.000000398 -0.000002339 -0.000000352 3 9 -0.000000311 0.000002041 0.000000499 4 8 -0.000000261 0.000001499 0.000000626 5 7 0.000000324 -0.000000992 0.000003379 6 7 0.000000053 -0.000000338 -0.000001636 7 7 -0.000000230 0.000000620 0.000004258 8 7 0.000000231 -0.000000851 0.000005646 9 7 -0.000000375 0.000001967 -0.000000633 10 6 -0.000000002 0.000000216 0.000000130 11 6 -0.000000007 -0.000000373 -0.000001680 12 6 0.000000310 -0.000001316 0.000001548 13 6 -0.000000114 0.000000670 0.000000190 14 6 -0.000000262 0.000001200 -0.000003166 15 6 0.000000196 -0.000001380 -0.000002043 16 6 0.000000105 -0.000000498 -0.000000042 17 6 -0.000000465 0.000002446 0.000000589 18 6 0.000000248 -0.000001557 -0.000001805 19 6 0.000000029 -0.000000180 0.000000057 20 6 -0.000000426 0.000002942 0.000000709 21 6 0.000000407 -0.000001690 0.000004347 22 6 0.000000586 -0.000003401 -0.000002256 23 6 -0.000000348 0.000001631 0.000000437 24 6 0.000000083 -0.000000794 -0.000001592 25 6 0.000000122 0.000000776 0.000005687 26 6 0.000000288 -0.000001855 -0.000002084 27 6 -0.000000171 0.000000974 -0.000000886 28 6 0.000000167 -0.000001104 -0.000001775 29 6 -0.000000388 0.000001569 -0.000000593 30 6 -0.000000132 0.000000635 -0.000001139 31 6 -0.000000211 0.000001341 -0.000000759 32 1 0.000000194 -0.000001381 -0.000002207 33 1 0.000000349 -0.000001534 0.000001716 34 1 0.000000452 -0.000002620 0.000001087 35 1 -0.000000428 0.000002218 -0.000002802 36 1 -0.000000372 0.000001794 -0.000003083 37 1 -0.000000229 0.000000719 -0.000004516 38 1 -0.000000354 0.000001839 0.000001978 39 1 -0.000000556 0.000003448 0.000000841 40 1 0.000000199 -0.000001186 -0.000000164 41 1 -0.000000758 0.000004307 0.000000978 42 1 0.000000603 -0.000002906 0.000003855 43 1 0.000000744 -0.000004428 -0.000002387 44 1 -0.000000146 0.000001666 0.000006721 45 1 0.000000491 -0.000003145 -0.000002679 46 1 -0.000000292 0.000001677 -0.000000471 47 1 0.000000285 -0.000001885 -0.000002214 48 1 -0.000000530 0.000002999 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006721 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000034 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=-3.22D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.73544152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 -0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 -0.00000 0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 0.00000 0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 -0.00000 0.00000 -0.00000 -0.00000 2.94486 R17 2.92719 0.00000 0.00000 -0.00000 -0.00000 2.92719 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R22 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R23 2.05789 -0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 -0.00000 -0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 0.00000 0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 -0.00000 -0.00000 2.58426 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61908 0.00000 0.00000 -0.00000 -0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 -0.00000 -0.00000 2.64667 R41 2.64619 0.00000 0.00000 -0.00000 -0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 0.00000 0.00000 0.00000 0.00000 2.71205 A1 1.56206 -0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 -0.00000 0.00000 -0.00000 -0.00000 1.87485 A3 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A4 1.91108 -0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 -0.00000 0.00000 0.00000 0.00000 2.26766 A6 1.95215 0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 -0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A19 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 -0.00000 -0.00000 1.98580 A37 2.11328 -0.00000 0.00000 -0.00000 -0.00000 2.11328 A38 2.18405 0.00000 0.00000 0.00000 0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A47 2.20534 -0.00000 0.00000 -0.00000 -0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 -0.00000 -0.00000 2.11163 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 0.00000 0.00000 0.00000 0.00000 2.21421 A57 1.92094 0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A64 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 0.00000 0.00000 0.00000 0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A76 2.09895 0.00000 0.00000 -0.00000 -0.00000 2.09895 A77 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A78 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A79 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A81 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -2.84358 -0.00000 0.00000 -0.00000 -0.00000 -2.84358 D6 -0.75781 -0.00000 0.00000 -0.00000 -0.00000 -0.75781 D7 1.35527 -0.00000 0.00000 -0.00000 -0.00000 1.35527 D8 3.03749 0.00000 0.00000 0.00000 0.00000 3.03750 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D11 1.05868 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-0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D123 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.664928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700330 2.596320 2 9 0 -3.549653 -1.001955 1.765933 3 9 0 -6.991702 -0.957340 -1.399693 4 8 0 -0.814814 0.237149 -1.265061 5 7 0 -2.120080 2.019277 0.700892 6 7 0 1.556015 -1.052326 0.249756 7 7 0 -1.849503 2.725921 -0.421320 8 7 0 -3.659676 3.572218 0.623162 9 7 0 8.633961 0.988846 -1.670929 10 6 0 -1.514321 -0.222092 -0.134173 11 6 0 -0.878586 -1.580403 0.289267 12 6 0 -1.368038 0.817730 1.004592 13 6 0 -2.998792 -0.433060 -0.467714 14 6 0 -0.819072 -2.561700 -0.885882 15 6 0 0.489745 -1.407764 0.898003 16 6 0 -3.943011 -0.807248 0.486973 17 6 0 -3.470924 -0.246556 -1.766912 18 6 0 2.659366 -0.983877 1.074636 19 6 0 -5.286038 -0.989751 0.207547 20 6 0 -4.810021 -0.418984 -2.100406 21 6 0 -3.204817 2.529840 1.300425 22 6 0 2.418028 -1.299703 2.383128 23 6 0 -5.695241 -0.787685 -1.101118 24 6 0 3.954486 -0.573915 0.498168 25 6 0 -2.799876 3.644691 -0.422089 26 6 0 5.152632 -0.726756 1.207143 27 6 0 3.991130 -0.017042 -0.786120 28 6 0 6.358186 -0.324443 0.655379 29 6 0 5.191259 0.386774 -1.349507 30 6 0 6.380396 0.235410 -0.627534 31 6 0 7.626681 0.651799 -1.204653 32 1 0 -1.529853 -1.997157 1.062301 33 1 0 -0.314011 1.082026 1.108754 34 1 0 -1.736506 0.429528 1.952973 35 1 0 -0.160777 -2.178961 -1.666560 36 1 0 -1.815349 -2.714759 -1.307420 37 1 0 -0.436320 -3.526774 -0.545846 38 1 0 -1.013348 1.183816 -1.365622 39 1 0 -2.758274 0.035161 -2.532155 40 1 0 -5.982869 -1.277120 0.984417 41 1 0 -5.163866 -0.271767 -3.113452 42 1 0 -3.614335 2.120790 2.212605 43 1 0 3.102981 -1.306485 3.217966 44 1 0 -2.867301 4.390596 -1.200794 45 1 0 5.153029 -1.174224 2.194750 46 1 0 3.064944 0.097421 -1.336529 47 1 0 7.281093 -0.447590 1.210396 48 1 0 5.211000 0.819589 -2.343226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447673 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599523 4.266338 6.292763 0.000000 5 N 5.073853 3.507967 6.083207 2.957139 0.000000 6 N 2.560102 5.326272 8.705927 3.094874 4.811646 7 N 5.960401 4.644528 6.400455 2.824263 1.353484 8 N 7.159530 4.716046 5.975888 4.772977 2.188155 9 N 9.347887 12.814670 15.748732 9.487315 11.060594 10 C 3.850961 2.891568 5.669553 1.406811 2.467390 11 C 2.834394 3.106404 6.372674 2.392383 3.829940 12 C 3.663098 2.941146 6.368442 2.407167 1.449661 13 C 5.014997 2.369867 4.133616 2.419649 2.855123 14 C 3.920800 4.113514 6.398385 2.824420 5.019544 15 C 1.744963 4.151472 7.839282 3.014375 4.312151 16 C 5.234456 1.352176 3.588391 3.734435 3.370176 17 C 6.251624 3.613560 3.610532 2.746042 3.612317 18 C 2.534283 6.247410 9.963238 4.362913 5.657006 19 C 6.542919 2.333184 2.343834 4.864740 4.395558 20 C 7.400460 4.108158 2.353839 4.134004 4.585649 21 C 5.943262 3.578992 5.813050 4.189304 1.340436 22 C 1.715501 6.006896 10.147411 5.111014 5.868558 23 C 7.498076 3.587400 1.341171 4.989562 4.889586 24 C 3.981524 7.622503 11.116110 5.149080 6.608032 25 C 7.097796 5.190465 6.301255 4.032668 2.089301 26 C 4.705410 8.724549 12.423108 6.530798 7.790336 27 C 4.969007 8.021623 11.040073 4.836434 6.610952 28 C 6.079410 9.992879 13.521959 7.446839 8.796368 29 C 6.287236 9.382860 12.256985 6.008530 7.766909 30 C 6.759307 10.289102 13.447375 7.223399 8.786637 31 C 8.190311 11.682026 14.707974 8.451889 10.024991 32 H 2.775147 2.359051 6.080660 3.304544 4.075626 33 H 3.334021 3.904387 7.419089 2.568972 2.075254 34 H 3.346780 2.317677 6.385989 3.352949 2.059645 35 H 4.388142 4.965061 6.944430 2.535065 5.202778 36 H 4.787426 3.922627 5.467327 3.117151 5.151434 37 H 3.827403 4.627297 7.092537 3.850668 5.928582 38 H 5.212771 4.584438 6.350309 0.972474 2.488641 39 H 6.458877 4.491709 4.493266 2.328812 3.846635 40 H 6.949299 2.570413 2.608444 5.836262 5.086036 41 H 8.353302 5.191075 2.597685 4.752873 5.390987 42 H 5.823649 3.155192 5.824962 4.845573 2.127998 43 H 2.452359 6.816061 11.106183 6.150566 6.684065 44 H 8.043706 6.192469 6.756528 4.633352 3.130160 45 H 4.439004 8.714943 12.667342 7.041123 8.082585 46 H 4.898490 7.388288 10.112005 3.882932 5.893139 47 H 6.779919 10.859144 14.518440 8.493555 9.732785 48 H 7.108311 9.846433 12.367443 6.149155 8.028116 6 7 8 9 10 6 N 0.000000 7 N 5.130599 0.000000 8 N 6.980635 2.254748 0.000000 9 N 7.612670 10.699625 12.769894 0.000000 10 C 3.203693 2.980868 4.424126 10.335164 0.000000 11 C 2.491527 4.471246 5.864764 10.046491 1.558355 12 C 3.552037 2.430273 3.603374 10.355080 1.549003 13 C 4.652368 3.361871 4.203455 11.780938 1.536038 14 C 3.034621 5.407082 6.926124 10.128303 2.553860 15 C 1.297494 4.929507 6.487947 8.869690 2.547054 16 C 5.509594 4.206074 4.390735 12.886533 2.574251 17 C 5.475978 3.643520 4.509004 12.168142 2.548476 18 C 1.379310 6.027469 7.803340 6.864806 4.411485 19 C 6.842469 5.100143 4.861004 14.184848 3.864185 20 C 6.815483 4.634050 4.966973 13.524315 3.842718 21 C 6.049904 2.199939 1.323682 12.302857 3.533975 22 C 2.314203 6.502492 7.985711 7.765994 4.791807 23 C 7.380759 5.253308 5.111304 14.450149 4.328392 24 C 2.458302 6.739485 8.670727 5.389313 5.516473 25 C 6.441050 1.321873 1.355381 11.804480 4.085041 26 C 3.736073 7.975134 9.822372 4.831795 6.819243 27 C 2.841590 6.462965 8.567596 4.832244 5.547708 28 C 4.873930 8.822140 10.749073 3.509358 7.912663 29 C 4.224174 7.476996 9.611323 3.509702 6.841970 30 C 5.069769 8.600954 10.653712 2.595168 7.923337 31 C 6.470883 9.732094 11.800492 1.160012 9.244865 32 H 3.327989 4.960924 5.978874 10.940287 2.140712 33 H 2.964849 2.720525 4.198849 9.370247 2.164795 34 H 3.992184 3.305066 3.917076 10.999641 2.197761 35 H 2.808728 5.334817 7.110639 9.347858 2.830128 36 H 4.068732 5.512471 6.830430 11.092201 2.771375 37 H 3.274946 6.411613 7.883673 10.194441 3.500355 38 H 3.769801 1.992222 4.082007 9.654108 1.934946 39 H 5.247356 3.538598 4.824866 11.464478 2.713654 40 H 7.577931 5.923271 5.389231 15.027881 4.725701 41 H 7.554949 5.217155 5.567863 13.930186 4.711449 42 H 6.376045 3.227751 2.152911 12.898988 3.925114 43 H 3.356780 7.350633 8.733172 7.730561 5.807945 44 H 7.162068 2.101104 2.150446 12.002998 4.923934 45 H 4.091011 8.431513 10.132244 5.633758 7.126289 46 H 2.472871 5.647867 7.818895 5.649815 4.745252 47 H 5.836528 9.803135 11.670653 3.492224 8.900451 48 H 4.856597 7.561648 9.750144 3.492463 7.155065 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910984 3.075249 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166632 3.088523 1.393913 3.836903 4.492093 17 C 3.567525 3.638140 1.394850 3.628833 4.912950 18 C 3.672840 4.412558 5.890416 4.293331 2.217687 19 C 4.447604 4.387823 2.448954 4.860081 5.831907 20 C 4.745062 4.797679 2.438531 4.689774 6.168928 21 C 4.829896 2.528359 3.456521 6.032868 5.414468 22 C 3.915445 4.551722 6.182258 4.770522 2.436298 23 C 5.075602 5.073072 2.792453 5.193311 6.529551 24 C 4.941178 5.524708 7.021456 5.352918 3.586028 25 C 5.612396 3.475239 4.082855 6.531308 6.171835 26 C 6.160098 6.704148 8.326892 6.588552 4.722484 27 C 5.226345 5.711757 7.009526 5.442727 4.126750 28 C 7.354070 7.817995 9.424764 7.674232 5.972524 29 C 6.587745 6.982254 8.278081 6.710627 5.511433 30 C 7.538602 7.939846 9.404338 7.728060 6.302940 31 C 8.919310 9.263545 10.706105 9.042065 7.720027 32 H 1.093349 2.820124 2.635361 2.149263 2.110250 33 H 2.842329 1.091639 3.462483 4.184543 2.624784 34 H 2.746592 1.088989 2.863067 4.224716 3.073239 35 H 2.167667 4.191978 3.541148 1.090550 2.755886 36 H 2.171105 4.245464 2.704033 1.092561 3.447548 37 H 2.163648 4.706024 4.017890 1.092471 2.726261 38 H 3.224550 2.424405 2.713395 3.781108 3.754940 39 H 3.755489 3.879916 2.130492 3.635163 4.939397 40 H 5.160322 5.068084 3.424301 5.640298 6.474509 41 H 5.626247 5.705576 3.422498 5.392875 7.024641 42 H 4.988224 2.864108 3.753019 6.272147 5.569770 43 H 4.950271 5.422299 7.181835 5.813745 3.495925 44 H 6.467465 4.458351 4.880815 7.254573 7.021089 45 H 6.338472 6.921609 8.607568 6.861587 4.845855 46 H 4.583639 5.064684 6.148589 4.728593 3.726978 47 H 8.289277 8.743618 10.415965 8.629978 6.865998 48 H 7.055001 7.381844 8.513951 7.065319 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630832 6.796947 0.000000 19 C 1.383874 2.783068 7.992579 0.000000 20 C 2.756263 1.390731 8.135831 2.424668 0.000000 21 C 3.513231 4.145810 6.840017 4.232421 4.778901 22 C 6.655880 7.280914 1.367531 8.011358 8.551166 23 C 2.364894 2.384049 8.635500 1.385959 1.384967 24 C 7.900951 7.770100 1.475710 9.254440 9.142930 25 C 4.685394 4.171410 7.312123 5.296745 4.834345 26 C 9.124465 9.134622 2.509989 10.489718 10.501860 27 C 8.074391 7.529733 2.484105 9.380798 8.907815 28 C 10.313880 10.123486 3.780463 11.671810 11.503571 29 C 9.393255 8.695329 3.763726 10.681432 10.061744 30 C 10.435612 9.928695 4.269673 11.760275 11.305885 31 C 11.783386 11.148095 5.704806 13.093025 12.514812 32 H 2.751403 3.851858 4.310040 3.981758 4.822121 33 H 4.138311 4.472213 3.620785 5.461272 5.724147 34 H 2.923600 4.159668 4.700306 4.202385 5.157165 35 H 4.563397 3.834231 4.110425 5.585230 4.990111 36 H 3.374224 3.007339 5.356605 4.161305 3.855836 37 H 4.556251 4.632457 4.321523 5.524839 5.586079 38 H 3.997421 2.871702 4.913510 5.045308 4.186120 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647679 1.082442 3.410000 41 H 3.839308 2.163298 8.902255 3.399921 1.083116 42 H 3.414563 4.632650 7.091773 4.060827 5.146084 43 H 7.573214 8.317974 2.212404 8.918441 9.575404 44 H 5.569856 4.710417 8.037822 6.064804 5.264554 45 H 9.262242 9.535612 2.740300 10.628129 10.875713 46 H 7.297604 6.559049 2.673466 8.561835 7.928762 47 H 11.253143 11.158434 4.654718 12.618733 12.536239 48 H 9.718670 8.766105 4.630886 10.952988 10.100192 21 22 23 24 25 21 C 0.000000 22 C 6.888689 0.000000 23 C 4.793286 8.844618 0.000000 24 C 7.844268 2.537824 9.783693 0.000000 25 C 2.091393 7.716398 5.337620 8.016540 0.000000 26 C 8.970010 3.031381 11.090903 1.400558 9.219888 27 C 7.913402 3.763510 9.722083 1.400302 7.723895 28 C 10.000703 4.411473 12.189544 2.421720 10.039176 29 C 9.061400 4.946472 10.952485 2.422072 8.679421 30 C 10.042796 5.207785 12.128150 2.794146 9.795039 31 C 11.274920 6.618958 13.399867 4.229301 10.875794 32 H 4.832795 4.220994 4.847026 5.694017 5.970496 33 H 3.238775 3.841965 6.110400 4.618985 3.884618 34 H 2.644441 4.520556 5.145936 5.959090 4.136297 35 H 6.343657 4.880913 5.734602 4.919107 6.513714 36 H 6.019742 5.791719 4.337019 6.413607 6.495823 37 H 6.910562 4.656826 5.955434 5.393377 7.551929 38 H 3.704339 5.656442 5.086934 5.589517 3.183999 39 H 4.594725 7.261954 3.369083 7.390195 4.181246 40 H 4.723386 8.516571 2.161418 9.974064 6.027763 41 H 5.582937 9.420943 2.144300 9.812209 5.307592 42 H 1.080323 6.936732 4.875465 8.215094 3.150750 43 H 7.627757 1.079889 9.814905 2.942621 8.521025 44 H 3.135670 8.553286 5.900998 8.606371 1.080418 45 H 9.185505 2.744351 11.344475 2.162237 9.660149 46 H 7.223579 4.025706 8.807933 2.146646 6.914871 47 H 10.900804 5.074525 13.184992 3.404342 11.001714 48 H 9.328833 5.884770 11.093793 3.405026 8.708966 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149696 8.073705 7.528166 8.391182 33 H 5.758955 4.830397 6.833880 6.069136 6.967534 34 H 7.025204 6.364580 8.232634 7.674772 8.519437 35 H 6.212841 4.763129 7.164323 5.943720 7.049519 36 H 7.669938 6.423755 8.739157 7.662495 8.737047 37 H 6.492261 5.654932 7.606784 6.901548 7.786418 38 H 6.949009 5.179061 7.790944 6.255612 7.490774 39 H 8.783240 6.971787 9.664343 8.044710 9.337182 40 H 11.151318 10.207999 12.382144 11.535895 12.559318 41 H 11.193958 9.449620 12.122894 10.524913 11.819772 42 H 9.272496 8.450193 10.385340 9.655772 10.560099 43 H 2.929259 4.299323 4.257654 5.299985 5.282684 44 H 9.813500 8.163167 10.525521 8.999616 10.154512 45 H 1.084248 3.402156 2.131711 3.872975 3.385082 46 H 3.392342 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797865 0.000000 33 H 8.282001 3.310860 0.000000 34 H 9.883789 2.593222 1.778188 0.000000 35 H 8.298859 3.058448 4.284844 4.731613 0.000000 36 H 10.024780 2.492396 4.744206 4.530223 1.775857 37 H 9.105299 2.474203 4.898336 4.856635 1.774408 38 H 8.657890 4.034870 2.573320 3.479222 3.482198 39 H 10.487602 4.308068 4.508500 4.616916 3.521162 40 H 13.918786 4.511527 6.141416 4.677857 6.460476 41 H 12.965130 5.798270 6.571216 6.156889 5.546331 42 H 11.840440 4.756653 3.631756 2.540476 6.742613 43 H 6.622559 5.156265 4.672215 5.294770 5.939018 44 H 11.140120 6.907514 4.774928 5.187968 7.120484 45 H 4.583585 6.827926 6.013200 7.077865 6.644979 46 H 4.597191 5.590510 4.285580 5.829670 3.961832 47 H 2.675919 8.947394 7.748269 9.090537 8.164310 48 H 2.675821 8.060444 6.520029 8.177855 6.189117 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980638 4.816082 0.000000 39 H 3.154544 4.693003 2.392692 0.000000 40 H 4.968656 6.177933 6.022875 4.948371 0.000000 41 H 4.521342 6.287875 4.732909 2.493789 4.298143 42 H 6.245755 7.042997 4.521810 5.253136 4.320208 43 H 6.830251 5.623398 6.644927 8.319749 9.356403 44 H 7.183596 8.308031 3.707796 4.555681 6.826779 45 H 7.949637 6.654786 7.500721 9.294889 11.201952 46 H 5.632626 5.100865 4.220612 5.945020 9.441350 47 H 9.706942 8.492598 8.837144 10.725140 13.291798 48 H 7.933101 7.349399 6.311171 8.010015 11.864742 41 42 43 44 45 41 H 0.000000 42 H 6.040882 0.000000 43 H 10.464142 7.607845 0.000000 44 H 5.538059 4.166698 9.360900 0.000000 45 H 11.637430 9.366115 2.295029 10.335504 0.000000 46 H 8.426570 7.829632 4.766113 7.324023 4.295010 47 H 13.175872 11.238833 4.714304 11.498339 2.454711 48 H 10.460504 10.016748 6.315916 8.905964 4.957003 46 47 48 46 H 0.000000 47 H 4.955783 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833829 0.0627088 0.0596542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8562950144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8141805174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3594 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2901 1145. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000599 -0.000003674 -0.000002337 2 9 0.000000388 -0.000002296 -0.000000399 3 9 -0.000000309 0.000002076 0.000000518 4 8 -0.000000216 0.000001742 0.000000692 5 7 0.000000391 -0.000000948 0.000003247 6 7 0.000000105 -0.000000428 -0.000001716 7 7 0.000000111 0.000000695 0.000004312 8 7 0.000000240 -0.000000676 0.000005857 9 7 -0.000000242 0.000002014 -0.000000644 10 6 -0.000000049 0.000000196 0.000000128 11 6 0.000000040 -0.000000416 -0.000001748 12 6 0.000000220 -0.000001323 0.000001568 13 6 -0.000000128 0.000000685 0.000000243 14 6 -0.000000275 0.000001147 -0.000003153 15 6 0.000000105 -0.000001138 -0.000001857 16 6 0.000000020 -0.000000641 -0.000000032 17 6 -0.000000429 0.000002455 0.000000637 18 6 0.000000199 -0.000001597 -0.000001874 19 6 0.000000129 -0.000000166 0.000000136 20 6 -0.000000517 0.000002945 0.000000712 21 6 0.000000322 -0.000001649 0.000004265 22 6 0.000000530 -0.000003239 -0.000002179 23 6 -0.000000352 0.000001608 0.000000325 24 6 0.000000063 -0.000000796 -0.000001594 25 6 -0.000000100 0.000000424 0.000005633 26 6 0.000000321 -0.000001773 -0.000002018 27 6 -0.000000162 0.000000844 -0.000000913 28 6 0.000000207 -0.000001026 -0.000001834 29 6 -0.000000259 0.000001591 -0.000000596 30 6 -0.000000049 0.000000675 -0.000001143 31 6 -0.000000551 0.000001234 -0.000000695 32 1 0.000000231 -0.000001405 -0.000002234 33 1 0.000000276 -0.000001506 0.000001645 34 1 0.000000514 -0.000002637 0.000001105 35 1 -0.000000446 0.000002212 -0.000002771 36 1 -0.000000367 0.000001784 -0.000003094 37 1 -0.000000236 0.000000707 -0.000004509 38 1 -0.000000276 0.000001828 0.000001945 39 1 -0.000000615 0.000003453 0.000000826 40 1 0.000000188 -0.000001196 -0.000000185 41 1 -0.000000757 0.000004322 0.000000978 42 1 0.000000615 -0.000002893 0.000003837 43 1 0.000000735 -0.000004457 -0.000002374 44 1 -0.000000145 0.000001645 0.000006705 45 1 0.000000489 -0.000003081 -0.000002683 46 1 -0.000000293 0.000001609 -0.000000497 47 1 0.000000258 -0.000001819 -0.000002196 48 1 -0.000000524 0.000002890 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006705 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000082 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= 3.05D-11 DEPred=-2.66D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.90846661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 -0.00000 -0.00000 3.29750 R2 3.24183 -0.00000 0.00000 -0.00000 -0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 0.00000 0.00000 0.00000 0.00000 2.65849 R6 1.83771 -0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 0.00000 0.00000 0.00000 0.00000 2.45191 R11 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63412 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 0.00000 0.00000 0.00000 0.00000 2.62810 R31 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R32 2.58426 0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 -0.00000 0.00000 -0.00000 -0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 -0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 -0.00000 0.00000 -0.00000 -0.00000 2.64440 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 -0.00000 0.00000 0.00000 0.00000 1.56206 A2 1.87485 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.658897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763643 -1.700339 2.596312 2 9 0 -3.549643 -1.001995 1.765922 3 9 0 -6.991705 -0.957306 -1.399688 4 8 0 -0.814810 0.237162 -1.265055 5 7 0 -2.120083 2.019273 0.700908 6 7 0 1.556019 -1.052326 0.249752 7 7 0 -1.849516 2.725918 -0.421305 8 7 0 -3.659700 3.572194 0.623177 9 7 0 8.633968 0.988833 -1.670931 10 6 0 -1.514319 -0.222088 -0.134172 11 6 0 -0.878582 -1.580402 0.289257 12 6 0 -1.368037 0.817725 1.004600 13 6 0 -2.998791 -0.433054 -0.467715 14 6 0 -0.819065 -2.561690 -0.885899 15 6 0 0.489748 -1.407766 0.897996 16 6 0 -3.943006 -0.807264 0.486967 17 6 0 -3.470928 -0.246520 -1.766906 18 6 0 2.659368 -0.983879 1.074634 19 6 0 -5.286034 -0.989759 0.207543 20 6 0 -4.810027 -0.418938 -2.100399 21 6 0 -3.204827 2.529822 1.300440 22 6 0 2.418027 -1.299708 2.383125 23 6 0 -5.695243 -0.787661 -1.101116 24 6 0 3.954490 -0.573919 0.498166 25 6 0 -2.799902 3.644675 -0.422075 26 6 0 5.152626 -0.726682 1.207176 27 6 0 3.991146 -0.017128 -0.786157 28 6 0 6.358181 -0.324372 0.655411 29 6 0 5.191276 0.386685 -1.349544 30 6 0 6.380402 0.235399 -0.627537 31 6 0 7.626687 0.651786 -1.204656 32 1 0 -1.529849 -1.997163 1.062286 33 1 0 -0.314011 1.082023 1.108762 34 1 0 -1.736503 0.429516 1.952980 35 1 0 -0.160763 -2.178949 -1.666570 36 1 0 -1.815341 -2.714739 -1.307445 37 1 0 -0.436322 -3.526769 -0.545867 38 1 0 -1.013349 1.183828 -1.365613 39 1 0 -2.758281 0.035214 -2.532147 40 1 0 -5.982863 -1.277145 0.984408 41 1 0 -5.163876 -0.271695 -3.113440 42 1 0 -3.614338 2.120769 2.212622 43 1 0 3.102979 -1.306497 3.217964 44 1 0 -2.867337 4.390577 -1.200783 45 1 0 5.153016 -1.174083 2.194813 46 1 0 3.064969 0.097276 -1.336592 47 1 0 7.281080 -0.447458 1.210455 48 1 0 5.211025 0.819435 -2.343291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447659 0.000000 3 F 8.755886 4.676630 0.000000 4 O 4.599520 4.266338 6.292767 0.000000 5 N 5.073849 3.507984 6.083192 2.957138 0.000000 6 N 2.560102 5.326264 8.705933 3.094875 4.811651 7 N 5.960400 4.644538 6.400429 2.824258 1.353484 8 N 7.159528 4.716056 5.975836 4.772972 2.188156 9 N 9.347889 12.814669 15.748736 9.487316 11.060608 10 C 3.850959 2.891567 5.669554 1.406811 2.467389 11 C 2.834394 3.106390 6.372680 2.392383 3.829940 12 C 3.663094 2.941156 6.368436 2.407166 1.449661 13 C 5.014996 2.369866 4.133616 2.419651 2.855121 14 C 3.920802 4.113497 6.398399 2.824420 5.019544 15 C 1.744963 4.151460 7.839286 3.014374 4.312151 16 C 5.234451 1.352176 3.588390 3.734437 3.370182 17 C 6.251628 3.613560 3.610532 2.746045 3.612299 18 C 2.534284 6.247402 9.963242 4.362912 5.657008 19 C 6.542915 2.333184 2.343834 4.864742 4.395558 20 C 7.400465 4.108158 2.353839 4.134008 4.585629 21 C 5.943258 3.579009 5.813020 4.189301 1.340437 22 C 1.715500 6.006885 10.147412 5.111010 5.868554 23 C 7.498077 3.587400 1.341171 4.989565 4.889574 24 C 3.981525 7.622497 11.116115 5.149080 6.608039 25 C 7.097795 5.190471 6.301204 4.032660 2.089301 26 C 4.705409 8.724533 12.423112 6.530790 7.790306 27 C 4.969011 8.021631 11.040080 4.836447 6.611006 28 C 6.079410 9.992866 13.521963 7.446832 8.796345 29 C 6.287240 9.382868 12.256992 6.008541 7.766960 30 C 6.759309 10.289100 13.447379 7.223400 8.786650 31 C 8.190312 11.682023 14.707977 8.451889 10.025005 32 H 2.775148 2.359031 6.080665 3.304543 4.075626 33 H 3.334019 3.904396 7.419083 2.568968 2.075254 34 H 3.346774 2.317691 6.385985 3.352949 2.059646 35 H 4.388138 4.965051 6.944452 2.535071 5.202783 36 H 4.787430 3.922612 5.467342 3.117143 5.151429 37 H 3.827408 4.627269 7.092545 3.850670 5.928581 38 H 5.212770 4.584443 6.350304 0.972474 2.488641 39 H 6.458885 4.491709 4.493266 2.328817 3.846613 40 H 6.949294 2.570415 2.608442 5.836264 5.086041 41 H 8.353310 5.191075 2.597685 4.752877 5.390961 42 H 5.823642 3.155215 5.824941 4.845572 2.127998 43 H 2.452357 6.816049 11.106182 6.150562 6.684062 44 H 8.043706 6.192472 6.756466 4.633341 3.130160 45 H 4.439002 8.714920 12.667347 7.041111 8.082527 46 H 4.898496 7.388307 10.112014 3.882959 5.893237 47 H 6.779918 10.859126 14.518443 8.493544 9.732741 48 H 7.108316 9.846449 12.367451 6.149173 8.028195 6 7 8 9 10 6 N 0.000000 7 N 5.130606 0.000000 8 N 6.980642 2.254749 0.000000 9 N 7.612669 10.699648 12.769924 0.000000 10 C 3.203696 2.980863 4.424118 10.335167 0.000000 11 C 2.491527 4.471242 5.864757 10.046488 1.558355 12 C 3.552041 2.430273 3.603373 10.355089 1.549004 13 C 4.652370 3.361858 4.203434 11.780941 1.536039 14 C 3.034618 5.407076 6.926114 10.128294 2.553861 15 C 1.297494 4.929508 6.487946 8.869690 2.547054 16 C 5.509592 4.206071 4.390725 12.886535 2.574251 17 C 5.475986 3.643488 4.508959 12.168147 2.548477 18 C 1.379310 6.027476 7.803348 6.864806 4.411485 19 C 6.842469 5.100134 4.860981 14.184849 3.864184 20 C 6.815492 4.634016 4.966917 13.524321 3.842719 21 C 6.049908 2.199939 1.323682 12.302877 3.533970 22 C 2.314203 6.502493 7.985713 7.765997 4.791805 23 C 7.380765 5.253285 5.111258 14.450153 4.328392 24 C 2.458302 6.739498 8.670742 5.389313 5.516476 25 C 6.441057 1.321873 1.355381 11.804513 4.085030 26 C 3.736080 7.975111 9.822346 4.831794 6.819236 27 C 2.841582 6.463029 8.567666 4.832244 5.547723 28 C 4.873934 8.822124 10.749056 3.509356 7.912658 29 C 4.224168 7.477057 9.611393 3.509701 6.841983 30 C 5.069768 8.600975 10.653738 2.595167 7.923340 31 C 6.470882 9.732116 11.800521 1.160012 9.244867 32 H 3.327989 4.960920 5.978865 10.940285 2.140711 33 H 2.964854 2.720528 4.198855 9.370257 2.164794 34 H 3.992185 3.305067 3.917076 10.999648 2.197763 35 H 2.808720 5.334819 7.110636 9.347842 2.830134 36 H 4.068728 5.512456 6.830410 11.092187 2.771370 37 H 3.274950 6.411609 7.883661 10.194439 3.500355 38 H 3.769806 1.992218 4.082003 9.654117 1.934946 39 H 5.247370 3.538559 4.824817 11.464486 2.713656 40 H 7.577929 5.923268 5.389217 15.027882 4.725702 41 H 7.554961 5.217112 5.567795 13.930193 4.711451 42 H 6.376047 3.227750 2.152911 12.899002 3.925112 43 H 3.356780 7.350637 8.733177 7.730568 5.807943 44 H 7.162076 2.101103 2.150446 12.003039 4.923921 45 H 4.091024 8.431461 10.132184 5.633756 7.126277 46 H 2.472854 5.647979 7.819011 5.649815 4.745280 47 H 5.836535 9.803098 11.670611 3.492223 8.900441 48 H 4.856587 7.561743 9.750251 3.492464 7.155084 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526796 2.528145 0.000000 14 C 1.532142 3.910985 3.075251 0.000000 15 C 1.507546 2.900955 3.871063 2.495359 0.000000 16 C 3.166627 3.088527 1.393914 3.836898 4.492088 17 C 3.567535 3.638133 1.394850 3.628851 4.912957 18 C 3.672840 4.412559 5.890417 4.293329 2.217687 19 C 4.447602 4.387823 2.448954 4.860081 5.831904 20 C 4.745073 4.797671 2.438531 4.689794 6.168936 21 C 4.829892 2.528358 3.456510 6.032863 5.414466 22 C 3.915445 4.551718 6.182257 4.770523 2.436298 23 C 5.075608 5.073067 2.792453 5.193323 6.529555 24 C 4.941178 5.524712 7.021458 5.352915 3.586029 25 C 5.612388 3.475239 4.082831 6.531295 6.171834 26 C 6.160105 6.704124 8.326889 6.588575 4.722489 27 C 5.226337 5.711798 7.009537 5.442690 4.126746 28 C 7.354075 7.817977 9.424762 7.674248 5.972528 29 C 6.587737 6.982290 8.278090 6.710595 5.511430 30 C 7.538601 7.939854 9.404341 7.728052 6.302940 31 C 8.919307 9.263553 10.706107 9.042055 7.720026 32 H 1.093349 2.820125 2.635362 2.149263 2.110249 33 H 2.842330 1.091639 3.462482 4.184543 2.624785 34 H 2.746593 1.088989 2.863069 4.224718 3.073238 35 H 2.167668 4.191983 3.541159 1.090550 2.755882 36 H 2.171105 4.245461 2.704032 1.092561 3.447548 37 H 2.163648 4.706025 4.017888 1.092471 2.726265 38 H 3.224551 2.424406 2.713394 3.781108 3.754941 39 H 3.755504 3.879908 2.130493 3.635189 4.939410 40 H 5.160318 5.068087 3.424301 5.640294 6.474506 41 H 5.626261 5.705566 3.422498 5.392902 7.024652 42 H 4.988222 2.864106 3.753014 6.272145 5.569768 43 H 4.950270 5.422295 7.181833 5.813745 3.495924 44 H 6.467454 4.458350 4.880787 7.254556 7.021088 45 H 6.338487 6.921564 8.607563 6.861632 4.845865 46 H 4.583622 5.064758 6.148608 4.728525 3.726970 47 H 8.289286 8.743586 10.415959 8.630007 6.866004 48 H 7.054988 7.381900 8.513965 7.065267 6.144659 16 17 18 19 20 16 C 0.000000 17 C 2.370072 0.000000 18 C 6.630829 6.796954 0.000000 19 C 1.383873 2.783067 7.992577 0.000000 20 C 2.756263 1.390731 8.135838 2.424668 0.000000 21 C 3.513231 4.145781 6.840020 4.232411 4.778867 22 C 6.655875 7.280917 1.367532 8.011353 8.551170 23 C 2.364894 2.384049 8.635503 1.385959 1.384966 24 C 7.900951 7.770107 1.475710 9.254440 9.142938 25 C 4.685382 4.171360 7.312132 5.296721 4.834286 26 C 9.124458 9.134627 2.509991 10.489714 10.501868 27 C 8.074400 7.529743 2.484106 9.380805 8.907824 28 C 10.313875 10.123490 3.780464 11.671806 11.503578 29 C 9.393263 8.695338 3.763727 10.681438 10.061753 30 C 10.435613 9.928701 4.269674 11.760276 11.305891 31 C 11.783387 11.148100 5.704806 13.093026 12.514817 32 H 2.751396 3.851866 4.310040 3.981755 4.822130 33 H 4.138314 4.472205 3.620787 5.461272 5.724139 34 H 2.923607 4.159665 4.700305 4.202388 5.157161 35 H 4.563399 3.834259 4.110417 5.585237 4.990141 36 H 3.374218 3.007354 5.356603 4.161305 3.855856 37 H 4.556237 4.632473 4.321529 5.524830 5.586097 38 H 3.997423 2.871694 4.913513 5.045308 4.186112 39 H 3.350880 1.082974 6.587742 3.866006 2.145302 40 H 2.151570 3.865455 8.647677 1.082442 3.410000 41 H 3.839309 2.163299 8.902265 3.399922 1.083117 42 H 3.414569 4.632631 7.091773 4.060825 5.146060 43 H 7.573208 8.317977 2.212406 8.918435 9.575407 44 H 5.569839 4.710359 8.037834 6.064774 5.264484 45 H 9.262231 9.535617 2.740302 10.628122 10.875721 46 H 7.297622 6.559063 2.673466 8.561848 7.928773 47 H 11.253133 11.158437 4.654719 12.618727 12.536245 48 H 9.718684 8.766116 4.630886 10.952999 10.100201 21 22 23 24 25 21 C 0.000000 22 C 6.888687 0.000000 23 C 4.793260 8.844619 0.000000 24 C 7.844277 2.537825 9.783697 0.000000 25 C 2.091392 7.716402 5.337574 8.016557 0.000000 26 C 8.969980 3.031377 11.090906 1.400558 9.219866 27 C 7.913461 3.763517 9.722090 1.400302 7.723968 28 C 10.000681 4.411472 12.189546 2.421720 10.039163 29 C 9.061457 4.946478 10.952492 2.422072 8.679494 30 C 10.042813 5.207788 12.128154 2.794146 9.795068 31 C 11.274938 6.618960 13.399871 4.229301 10.875825 32 H 4.832791 4.220994 4.847031 5.694017 5.970486 33 H 3.238778 3.841962 6.110396 4.618990 3.884624 34 H 2.644441 4.520549 5.145935 5.959091 4.136297 35 H 6.343659 4.880907 5.734622 4.919096 6.513710 36 H 6.019732 5.791721 4.337032 6.413602 6.495798 37 H 6.910555 4.656835 5.955439 5.393381 7.551916 38 H 3.704337 5.656441 5.086930 5.589523 3.183991 39 H 4.594693 7.261962 3.369082 7.390206 4.181189 40 H 4.723384 8.516565 2.161418 9.974064 6.027748 41 H 5.582895 9.420950 2.144300 9.812219 5.307521 42 H 1.080323 6.936726 4.875448 8.215099 3.150749 43 H 7.627756 1.079889 9.814904 2.942625 8.521033 44 H 3.135670 8.553293 5.900943 8.606391 1.080418 45 H 9.185443 2.744341 11.344478 2.162237 9.660095 46 H 7.223681 4.025717 8.807944 2.146646 6.914990 47 H 10.900759 5.074521 13.184993 3.404343 11.001677 48 H 9.328922 5.884779 11.093802 3.405026 8.709076 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399358 0.000000 31 C 3.719957 3.720181 2.453944 2.454078 1.435155 32 H 6.803719 6.149688 8.073710 7.528159 8.391181 33 H 5.758925 4.830448 6.833858 6.069180 6.967544 34 H 7.025178 6.364615 8.232614 7.674804 8.519443 35 H 6.212858 4.763081 7.164333 5.943677 7.049504 36 H 7.669958 6.423717 8.739171 7.662459 8.737035 37 H 6.492303 5.654891 7.606818 6.901512 7.786418 38 H 6.948996 5.179096 7.790934 6.255642 7.490783 39 H 8.783250 6.971800 9.664353 8.044721 9.337192 40 H 11.151312 10.208007 12.382140 11.535902 12.559319 41 H 11.193970 9.449629 12.122904 10.524921 11.819781 42 H 9.272462 8.450246 10.385314 9.655822 10.560111 43 H 2.929251 4.299337 4.257651 5.299999 5.282691 44 H 9.813481 8.163245 10.525511 8.999696 10.154546 45 H 1.084248 3.402156 2.131710 3.872974 3.385081 46 H 3.392341 1.083453 3.871835 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147699 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797862 0.000000 33 H 8.282010 3.310862 0.000000 34 H 9.883795 2.593225 1.778188 0.000000 35 H 8.298843 3.058447 4.284845 4.731616 0.000000 36 H 10.024766 2.492398 4.744203 4.530225 1.775857 37 H 9.105297 2.474198 4.898339 4.856635 1.774409 38 H 8.657898 4.034869 2.573319 3.479224 3.482204 39 H 10.487610 4.308080 4.508491 4.616912 3.521199 40 H 13.918787 4.511521 6.141419 4.677863 6.460479 41 H 12.965137 5.798283 6.571205 6.156882 5.546368 42 H 11.840453 4.756651 3.631756 2.540475 6.742617 43 H 6.622566 5.156264 4.672214 5.294763 5.939011 44 H 11.140158 6.907501 4.774935 5.187968 7.120476 45 H 4.583583 6.827940 6.013144 7.077817 6.645019 46 H 4.597190 5.590496 4.285673 5.829735 3.961746 47 H 2.675919 8.947402 7.748229 9.090502 8.164334 48 H 2.675821 8.060433 6.520096 8.177906 6.189052 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980628 4.816084 0.000000 39 H 3.154564 4.693029 2.392678 0.000000 40 H 4.968653 6.177918 6.022878 4.948371 0.000000 41 H 4.521368 6.287901 4.732898 2.493788 4.298142 42 H 6.245751 7.042992 4.521809 5.253114 4.320213 43 H 6.830252 5.623405 6.644927 8.319756 9.356397 44 H 7.183564 8.308015 3.707786 4.555613 6.826758 45 H 7.949681 6.654860 7.500695 9.294901 11.201942 46 H 5.632557 5.100783 4.220677 5.945036 9.441363 47 H 9.706969 8.492651 8.837124 10.725149 13.291789 48 H 7.933044 7.349337 6.311218 8.010026 11.864754 41 42 43 44 45 41 H 0.000000 42 H 6.040852 0.000000 43 H 10.464148 7.607839 0.000000 44 H 5.537972 4.166697 9.360911 0.000000 45 H 11.637445 9.366048 2.295000 10.335452 0.000000 46 H 8.426578 7.829724 4.766132 7.324147 4.295011 47 H 13.175883 11.238783 4.714294 11.498305 2.454709 48 H 10.460510 10.016828 6.315934 8.906084 4.957002 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478006 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833842 0.0627087 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8568651689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8147506314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88004.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003291 -0.000002253 2 9 0.000000436 -0.000002385 -0.000000164 3 9 -0.000000471 0.000002005 0.000000395 4 8 -0.000000587 0.000001509 0.000000578 5 7 -0.000000420 -0.000000834 0.000003553 6 7 -0.000000371 -0.000000594 -0.000001416 7 7 -0.000000223 0.000000528 0.000004023 8 7 0.000000490 -0.000001232 0.000005635 9 7 -0.000000754 0.000001788 -0.000000488 10 6 0.000000121 0.000000104 0.000000205 11 6 0.000000026 -0.000000322 -0.000001761 12 6 0.000000496 -0.000001432 0.000001352 13 6 -0.000000156 0.000000681 0.000000453 14 6 -0.000000281 0.000001254 -0.000003105 15 6 0.000000532 -0.000001337 -0.000002376 16 6 0.000000564 -0.000000218 -0.000000272 17 6 -0.000000554 0.000002487 0.000000427 18 6 0.000000471 -0.000001331 -0.000001601 19 6 -0.000000491 -0.000000182 -0.000000327 20 6 -0.000000239 0.000002915 0.000000635 21 6 0.000000495 -0.000001695 0.000004509 22 6 0.000000560 -0.000003564 -0.000002257 23 6 -0.000000104 0.000001572 0.000000909 24 6 0.000000172 -0.000000880 -0.000001622 25 6 0.000000343 0.000001044 0.000005678 26 6 0.000000194 -0.000001839 -0.000002222 27 6 -0.000000212 0.000001020 -0.000000744 28 6 -0.000000045 -0.000001144 -0.000001831 29 6 -0.000000393 0.000001526 -0.000000583 30 6 -0.000000351 0.000000523 -0.000000997 31 6 0.000000612 0.000001709 -0.000001137 32 1 0.000000120 -0.000001474 -0.000002089 33 1 0.000000394 -0.000001476 0.000001744 34 1 0.000000352 -0.000002605 0.000001085 35 1 -0.000000481 0.000002203 -0.000002752 36 1 -0.000000423 0.000001743 -0.000003128 37 1 -0.000000182 0.000000703 -0.000004577 38 1 -0.000000251 0.000001923 0.000001980 39 1 -0.000000545 0.000003433 0.000000838 40 1 0.000000306 -0.000001171 -0.000000110 41 1 -0.000000739 0.000004286 0.000001012 42 1 0.000000531 -0.000002931 0.000003798 43 1 0.000000790 -0.000004400 -0.000002403 44 1 -0.000000170 0.000001717 0.000006732 45 1 0.000000483 -0.000003163 -0.000002600 46 1 -0.000000337 0.000001686 -0.000000505 47 1 0.000000341 -0.000001873 -0.000002182 48 1 -0.000000508 0.000003014 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000001858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000107 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= 4.23D-11 DEPred=-6.66D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.16624962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215187D-03 Quartic linear search produced a step of -0.75147. Iteration 1 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 -0.00000 0.00000 3.24183 R3 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 R4 2.53445 0.00000 0.00000 0.00000 0.00000 2.53445 R5 2.65849 -0.00000 -0.00000 0.00000 -0.00000 2.65849 R6 1.83771 0.00000 -0.00000 0.00000 0.00000 1.83771 R7 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R8 2.73946 0.00000 0.00000 0.00000 0.00000 2.73946 R9 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R10 2.45191 -0.00000 -0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R12 2.49798 -0.00000 -0.00000 -0.00000 -0.00000 2.49798 R13 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R14 2.56130 -0.00000 -0.00000 -0.00000 -0.00000 2.56130 R15 2.19211 -0.00000 -0.00000 -0.00000 -0.00000 2.19211 R16 2.94486 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3.13895 -0.00000 -0.00000 0.00000 0.00000 3.13895 D101 -3.13070 -0.00000 0.00000 -0.00000 0.00000 -3.13070 D102 0.02392 -0.00000 0.00000 -0.00000 0.00000 0.02393 D103 0.00928 -0.00000 0.00000 0.00000 0.00000 0.00928 D104 -3.11928 -0.00000 0.00000 -0.00000 0.00000 -3.11928 D105 3.13288 0.00000 -0.00000 0.00000 0.00000 3.13288 D106 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 0.00000 0.00000 0.00000 0.00000 -0.00713 D108 3.13707 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 -0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 -0.00000 -0.00000 -0.00000 -0.00000 3.12353 D112 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13981 D119 3.13385 0.00000 -0.00000 0.00000 -0.00000 3.13385 D120 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D121 0.00318 -0.00000 -0.00000 0.00000 0.00000 0.00318 D122 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D123 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D124 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.601283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700305 2.596323 2 9 0 -3.549654 -1.001974 1.765925 3 9 0 -6.991698 -0.957343 -1.399705 4 8 0 -0.814812 0.237163 -1.265053 5 7 0 -2.120092 2.019275 0.700904 6 7 0 1.556019 -1.052326 0.249754 7 7 0 -1.849520 2.725921 -0.421308 8 7 0 -3.659694 3.572212 0.623180 9 7 0 8.633974 0.988811 -1.670939 10 6 0 -1.514321 -0.222087 -0.134170 11 6 0 -0.878583 -1.580398 0.289266 12 6 0 -1.368045 0.817730 1.004600 13 6 0 -2.998792 -0.433058 -0.467716 14 6 0 -0.819066 -2.561691 -0.885887 15 6 0 0.489748 -1.407756 0.898002 16 6 0 -3.943011 -0.807258 0.486966 17 6 0 -3.470922 -0.246544 -1.766913 18 6 0 2.659368 -0.983868 1.074636 19 6 0 -5.286036 -0.989764 0.207536 20 6 0 -4.810018 -0.418974 -2.100411 21 6 0 -3.204830 2.529834 1.300440 22 6 0 2.418026 -1.299678 2.383131 23 6 0 -5.695238 -0.787687 -1.101127 24 6 0 3.954490 -0.573914 0.498166 25 6 0 -2.799897 3.644688 -0.422074 26 6 0 5.152633 -0.726740 1.207150 27 6 0 3.991139 -0.017066 -0.786133 28 6 0 6.358189 -0.324435 0.655384 29 6 0 5.191270 0.386740 -1.349522 30 6 0 6.380404 0.235392 -0.627540 31 6 0 7.626691 0.651771 -1.204661 32 1 0 -1.529848 -1.997156 1.062298 33 1 0 -0.314020 1.082030 1.108766 34 1 0 -1.736515 0.429523 1.952979 35 1 0 -0.160779 -2.178944 -1.666567 36 1 0 -1.815345 -2.714757 -1.307420 37 1 0 -0.436304 -3.526762 -0.545855 38 1 0 -1.013351 1.183829 -1.365611 39 1 0 -2.758272 0.035182 -2.532153 40 1 0 -5.982868 -1.277142 0.984402 41 1 0 -5.163862 -0.271747 -3.113456 42 1 0 -3.614343 2.120782 2.212621 43 1 0 3.102977 -1.306450 3.217971 44 1 0 -2.867327 4.390593 -1.200778 45 1 0 5.153027 -1.174187 2.194765 46 1 0 3.064956 0.097385 -1.336549 47 1 0 7.281094 -0.447569 1.210407 48 1 0 5.211015 0.819535 -2.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599512 4.266338 6.292765 0.000000 5 N 5.073836 3.507971 6.083203 2.957138 0.000000 6 N 2.560102 5.326275 8.705929 3.094877 4.811660 7 N 5.960385 4.644529 6.400444 2.824260 1.353484 8 N 7.159512 4.716052 5.975884 4.772978 2.188156 9 N 9.347887 12.814681 15.748736 9.487322 11.060625 10 C 3.850952 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106399 6.372675 2.392383 3.829940 12 C 3.663082 2.941148 6.368441 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855122 14 C 3.920807 4.113506 6.398384 2.824423 5.019544 15 C 1.744963 4.151471 7.839283 3.014372 4.312152 16 C 5.234452 1.352176 3.588391 3.734436 3.370177 17 C 6.251621 3.613560 3.610532 2.746043 3.612312 18 C 2.534283 6.247412 9.963240 4.362911 5.657012 19 C 6.542917 2.333184 2.343834 4.864741 4.395558 20 C 7.400459 4.108158 2.353839 4.134006 4.585643 21 C 5.943244 3.579001 5.813051 4.189305 1.340436 22 C 1.715500 6.006894 10.147411 5.111005 5.868548 23 C 7.498075 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622508 11.116112 5.149080 6.608047 25 C 7.097779 5.190466 6.301242 4.032667 2.089301 26 C 4.705410 8.724551 12.423110 6.530796 7.790342 27 C 4.969008 8.021633 11.040077 4.836441 6.610984 28 C 6.079410 9.992883 13.521962 7.446839 8.796380 29 C 6.287237 9.382872 12.256989 6.008538 7.766945 30 C 6.759308 10.289111 13.447378 7.223404 8.786663 31 C 8.190311 11.682035 14.707977 8.451895 10.025021 32 H 2.775148 2.359045 6.080663 3.304544 4.075624 33 H 3.334002 3.904390 7.419087 2.568971 2.075254 34 H 3.346765 2.317681 6.385988 3.352949 2.059645 35 H 4.388152 4.965051 6.944420 2.535063 5.202775 36 H 4.787430 3.922614 5.467326 3.117161 5.151437 37 H 3.827414 4.627292 7.092543 3.850668 5.928582 38 H 5.212758 4.584439 6.350308 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328814 3.846629 40 H 6.949298 2.570413 2.608444 5.836263 5.086037 41 H 8.353301 5.191075 2.597685 4.752875 5.390979 42 H 5.823631 3.155206 5.824970 4.845576 2.127998 43 H 2.452358 6.816058 11.106182 6.150554 6.684051 44 H 8.043690 6.192470 6.756510 4.633350 3.130160 45 H 4.439004 8.714942 12.667343 7.041119 8.082579 46 H 4.898491 7.388301 10.112009 3.882944 5.893183 47 H 6.779919 10.859147 14.518442 8.493554 9.732791 48 H 7.108312 9.846448 12.367448 6.149168 8.028162 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612670 10.699662 12.769933 0.000000 10 C 3.203699 2.980865 4.424127 10.335174 0.000000 11 C 2.491527 4.471244 5.864764 10.046491 1.558355 12 C 3.552050 2.430273 3.603374 10.355103 1.549003 13 C 4.652371 3.361863 4.203454 11.780946 1.536038 14 C 3.034616 5.407080 6.926125 10.128294 2.553861 15 C 1.297494 4.929508 6.487948 8.869690 2.547054 16 C 5.509597 4.206069 4.390738 12.886542 2.574251 17 C 5.475981 3.643507 4.508999 12.168147 2.548477 18 C 1.379310 6.027475 7.803346 6.864806 4.411486 19 C 6.842472 5.100137 4.861005 14.184855 3.864185 20 C 6.815485 4.634037 4.966966 13.524319 3.842718 21 C 6.049917 2.199939 1.323682 12.302890 3.533977 22 C 2.314203 6.502483 7.985701 7.765995 4.791802 23 C 7.380762 5.253298 5.111300 14.450154 4.328392 24 C 2.458302 6.739502 8.670743 5.389313 5.516478 25 C 6.441064 1.321873 1.355381 11.804522 4.085038 26 C 3.736074 7.975143 9.822378 4.831795 6.819245 27 C 2.841590 6.463001 8.567632 4.832244 5.547719 28 C 4.873930 8.822156 10.749087 3.509357 7.912666 29 C 4.224174 7.477037 9.611365 3.509702 6.841981 30 C 5.069769 8.600984 10.653743 2.595168 7.923345 31 C 6.470883 9.732129 11.800528 1.160012 9.244874 32 H 3.327989 4.960921 5.978872 10.940286 2.140711 33 H 2.964865 2.720527 4.198849 9.370274 2.164794 34 H 3.992196 3.305066 3.917075 10.999664 2.197762 35 H 2.808728 5.334812 7.110635 9.347854 2.830125 36 H 4.068730 5.512472 6.830433 11.092196 2.771378 37 H 3.274932 6.411610 7.883674 10.194418 3.500356 38 H 3.769809 1.992219 4.082008 9.654125 1.934946 39 H 5.247360 3.538583 4.824859 11.464482 2.713655 40 H 7.577933 5.923268 5.389235 15.027889 4.725701 41 H 7.554951 5.217139 5.567853 13.930188 4.711450 42 H 6.376057 3.227751 2.152911 12.899018 3.925118 43 H 3.356780 7.350620 8.733155 7.730562 5.807938 44 H 7.162081 2.101104 2.150446 12.003045 4.923931 45 H 4.091012 8.431510 10.132237 5.633757 7.126287 46 H 2.472869 5.647916 7.818943 5.649815 4.745267 47 H 5.836529 9.803145 11.670660 3.492224 8.900453 48 H 4.856596 7.561702 9.750201 3.492464 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836898 4.492093 17 C 3.567528 3.638139 1.394850 3.628836 4.912951 18 C 3.672840 4.412564 5.890417 4.293330 2.217687 19 C 4.447603 4.387824 2.448954 4.860077 5.831907 20 C 4.745065 4.797677 2.438531 4.689776 6.168929 21 C 4.829897 2.528359 3.456524 6.032870 5.414469 22 C 3.915445 4.551714 6.182255 4.770526 2.436298 23 C 5.075603 5.073071 2.792453 5.193310 6.529552 24 C 4.941178 5.524720 7.021459 5.352915 3.586028 25 C 5.612395 3.475239 4.082848 6.531305 6.171835 26 C 6.160099 6.704153 8.326893 6.588554 4.722484 27 C 5.226345 5.711783 7.009534 5.442714 4.126750 28 C 7.354071 7.818004 9.424767 7.674231 5.972525 29 C 6.587744 6.982282 8.278089 6.710614 5.511433 30 C 7.538602 7.939866 9.404344 7.728052 6.302940 31 C 8.919310 9.263567 10.706112 9.042056 7.720026 32 H 1.093349 2.820122 2.635363 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624786 34 H 2.746593 1.088989 2.863067 4.224716 3.073242 35 H 2.167667 4.191978 3.541141 1.090550 2.755890 36 H 2.171105 4.245466 2.704035 1.092561 3.447548 37 H 2.163648 4.706025 4.017892 1.092471 2.726258 38 H 3.224551 2.424405 2.713395 3.781110 3.754938 39 H 3.755494 3.879914 2.130492 3.635170 4.939399 40 H 5.160320 5.068085 3.424301 5.640292 6.474510 41 H 5.626251 5.705574 3.422498 5.392880 7.024643 42 H 4.988227 2.864107 3.753026 6.272150 5.569773 43 H 4.950271 5.422287 7.181830 5.813751 3.495924 44 H 6.467462 4.458351 4.880806 7.254570 7.021089 45 H 6.338474 6.921605 8.607568 6.861594 4.845856 46 H 4.583637 5.064719 6.148599 4.728574 3.726978 47 H 8.289278 8.743623 10.415966 8.629980 6.865999 48 H 7.055000 7.381879 8.513961 7.065301 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796948 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513237 4.145810 6.840022 4.232426 4.778900 22 C 6.655878 7.280911 1.367531 8.011356 8.551164 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900955 7.770102 1.475710 9.254443 9.142932 25 C 4.685391 4.171397 7.312130 5.296739 4.834330 26 C 9.124467 9.134623 2.509989 10.489720 10.501862 27 C 8.074399 7.529737 2.484105 9.380804 8.907818 28 C 10.313884 10.123488 3.780463 11.671813 11.503573 29 C 9.393264 8.695334 3.763726 10.681439 10.061748 30 C 10.435619 9.928699 4.269673 11.760280 11.305888 31 C 11.783394 11.148099 5.704806 13.093031 12.514815 32 H 2.751402 3.851862 4.310039 3.981758 4.822126 33 H 4.138312 4.472211 3.620792 5.461272 5.724145 34 H 2.923602 4.159668 4.700313 4.202386 5.157164 35 H 4.563387 3.834225 4.110430 5.585219 4.990104 36 H 3.374217 3.007349 5.356605 4.161297 3.855843 37 H 4.556250 4.632464 4.321515 5.524840 5.586087 38 H 3.997421 2.871700 4.913510 5.045308 4.186118 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414575 4.632655 7.091778 4.060839 5.146090 43 H 7.573211 8.317969 2.212405 8.918439 9.575400 44 H 5.569850 4.710401 8.037829 6.064795 5.264534 45 H 9.262241 9.535613 2.740300 10.628129 10.875714 46 H 7.297615 6.559055 2.673466 8.561843 7.928766 47 H 11.253145 11.158436 4.654718 12.618735 12.536241 48 H 9.718681 8.766112 4.630886 10.952998 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793288 8.844617 0.000000 24 C 7.844282 2.537824 9.783695 0.000000 25 C 2.091393 7.716388 5.337608 8.016557 0.000000 26 C 8.970015 3.031381 11.090905 1.400558 9.219896 27 C 7.913435 3.763511 9.722087 1.400302 7.723934 28 C 10.000714 4.411473 12.189546 2.421720 10.039193 29 C 9.061437 4.946472 10.952490 2.422072 8.679466 30 C 10.042822 5.207785 12.128154 2.794146 9.795072 31 C 11.274950 6.618958 13.399872 4.229301 10.875832 32 H 4.832795 4.220994 4.847029 5.694017 5.970492 33 H 3.238774 3.841955 6.110399 4.619000 3.884620 34 H 2.644441 4.520550 5.145936 5.959102 4.136296 35 H 6.343656 4.880923 5.734593 4.919109 6.513708 36 H 6.019746 5.791722 4.337019 6.413606 6.495824 37 H 6.910565 4.656830 5.955439 5.393363 7.551927 38 H 3.704341 5.656432 5.086933 5.589523 3.183997 39 H 4.594722 7.261951 3.369083 7.390196 4.181232 40 H 4.723393 8.516570 2.161418 9.974068 6.027760 41 H 5.582934 9.420942 2.144300 9.812210 5.307574 42 H 1.080323 6.936721 4.875473 8.215107 3.150750 43 H 7.627741 1.079889 9.814903 2.942622 8.521010 44 H 3.135670 8.553277 5.900982 8.606389 1.080418 45 H 9.185497 2.744350 11.344476 2.162237 9.660145 46 H 7.223624 4.025708 8.807938 2.146646 6.914921 47 H 10.900809 5.074525 13.184994 3.404342 11.001724 48 H 9.328882 5.884771 11.093800 3.405026 8.709025 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758960 4.830429 6.833891 6.069170 6.967558 34 H 7.025209 6.364605 8.232644 7.674799 8.519457 35 H 6.212850 4.763119 7.164329 5.943710 7.049516 36 H 7.669941 6.423747 8.739158 7.662487 8.737043 37 H 6.492255 5.654905 7.606774 6.901520 7.786398 38 H 6.949010 5.179079 7.790949 6.255632 7.490788 39 H 8.783242 6.971791 9.664346 8.044714 9.337186 40 H 11.151320 10.208006 12.382148 11.535903 12.559324 41 H 11.193960 9.449621 12.122895 10.524915 11.819774 42 H 9.272498 8.450223 10.385349 9.655806 10.560122 43 H 2.929259 4.299325 4.257654 5.299987 5.282686 44 H 9.813510 8.163207 10.525539 8.999664 10.154547 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282026 3.310859 0.000000 34 H 9.883811 2.593220 1.778188 0.000000 35 H 8.298855 3.058448 4.284847 4.731613 0.000000 36 H 10.024775 2.492393 4.744210 4.530222 1.775857 37 H 9.105277 2.474205 4.898336 4.856636 1.774408 38 H 8.657905 4.034869 2.573319 3.479222 3.482196 39 H 10.487606 4.308074 4.508498 4.616915 3.521159 40 H 13.918793 4.511526 6.141417 4.677859 6.460465 41 H 12.965132 5.798276 6.571213 6.156887 5.546325 42 H 11.840467 4.756655 3.631753 2.540475 6.742614 43 H 6.622560 5.156265 4.672200 5.294760 5.939029 44 H 11.140163 6.907510 4.774931 5.187967 7.120476 45 H 4.583584 6.827927 6.013195 7.077862 6.644995 46 H 4.597191 5.590509 4.285624 5.829703 3.961812 47 H 2.675919 8.947394 7.748275 9.090543 8.164320 48 H 2.675821 8.060443 6.520071 8.177889 6.189099 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816082 0.000000 39 H 3.154561 4.693012 2.392688 0.000000 40 H 4.968645 6.177933 6.022876 4.948371 0.000000 41 H 4.521353 6.287885 4.732907 2.493789 4.298143 42 H 6.245760 7.043002 4.521812 5.253138 4.320222 43 H 6.830255 5.623405 6.644913 8.319744 9.356402 44 H 7.183596 8.308027 3.707794 4.555662 6.826773 45 H 7.949645 6.654790 7.500716 9.294890 11.201952 46 H 5.632613 5.100829 4.220639 5.945025 9.441359 47 H 9.706945 8.492592 8.837146 10.725142 13.291800 48 H 7.933089 7.349363 6.311198 8.010021 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040886 0.000000 43 H 10.464139 7.607828 0.000000 44 H 5.538034 4.166697 9.360886 0.000000 45 H 11.637431 9.366105 2.295027 10.335501 0.000000 46 H 8.426571 7.829673 4.766115 7.324074 4.295010 47 H 13.175873 11.238835 4.714303 11.498351 2.454711 48 H 10.460506 10.016793 6.315918 8.906027 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8561487833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8140342868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-88004.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= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2847 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3061 377. Error on total polarization charges = 0.01050 SCF Done: E(RwB97XD) = -1794.99642305 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 0.000000576 -0.000003502 -0.000002290 2 9 0.000000366 -0.000002264 -0.000000396 3 9 -0.000000348 0.000002060 0.000000498 4 8 -0.000000294 0.000001574 0.000000613 5 7 0.000000388 -0.000000759 0.000003369 6 7 -0.000000019 -0.000000277 -0.000001691 7 7 -0.000000094 0.000000507 0.000004336 8 7 0.000000189 -0.000000734 0.000005779 9 7 -0.000000375 0.000002001 -0.000000617 10 6 0.000000006 0.000000212 0.000000170 11 6 0.000000114 -0.000000588 -0.000001757 12 6 0.000000151 -0.000001208 0.000001501 13 6 -0.000000160 0.000000608 0.000000205 14 6 -0.000000299 0.000001184 -0.000003154 15 6 0.000000153 -0.000001133 -0.000001955 16 6 0.000000155 -0.000000642 0.000000014 17 6 -0.000000469 0.000002533 0.000000612 18 6 0.000000168 -0.000001504 -0.000001772 19 6 0.000000039 -0.000000116 0.000000084 20 6 -0.000000420 0.000002925 0.000000696 21 6 0.000000410 -0.000001836 0.000004222 22 6 0.000000610 -0.000003495 -0.000002215 23 6 -0.000000313 0.000001632 0.000000410 24 6 0.000000178 -0.000000842 -0.000001558 25 6 0.000000086 0.000000638 0.000005661 26 6 0.000000272 -0.000001723 -0.000002012 27 6 -0.000000175 0.000000808 -0.000000949 28 6 0.000000157 -0.000001131 -0.000001826 29 6 -0.000000316 0.000001689 -0.000000584 30 6 -0.000000123 0.000000638 -0.000001110 31 6 -0.000000255 0.000001337 -0.000000784 32 1 0.000000219 -0.000001442 -0.000002198 33 1 0.000000309 -0.000001517 0.000001661 34 1 0.000000484 -0.000002652 0.000001119 35 1 -0.000000415 0.000002197 -0.000002754 36 1 -0.000000376 0.000001812 -0.000003113 37 1 -0.000000271 0.000000717 -0.000004514 38 1 -0.000000305 0.000001870 0.000001935 39 1 -0.000000574 0.000003405 0.000000821 40 1 0.000000198 -0.000001176 -0.000000167 41 1 -0.000000751 0.000004286 0.000000988 42 1 0.000000591 -0.000002887 0.000003857 43 1 0.000000769 -0.000004492 -0.000002418 44 1 -0.000000144 0.000001684 0.000006701 45 1 0.000000473 -0.000003177 -0.000002701 46 1 -0.000000323 0.000001686 -0.000000474 47 1 0.000000287 -0.000001885 -0.000002225 48 1 -0.000000529 0.000002978 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000001850 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 0.000000048 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= -6.46D-11 DEPred=-1.60D-11 R= 4.03D+00 Trust test= 4.03D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00283 0.00386 0.00534 0.00665 0.00728 Eigenvalues --- 0.00893 0.01243 0.01473 0.01538 0.01708 Eigenvalues --- 0.01871 0.01950 0.02059 0.02098 0.02103 Eigenvalues --- 0.02150 0.02167 0.02189 0.02201 0.02204 Eigenvalues --- 0.02213 0.02233 0.02249 0.02269 0.02274 Eigenvalues --- 0.02286 0.02320 0.02341 0.02446 0.02506 Eigenvalues --- 0.02689 0.02856 0.03361 0.03839 0.04061 Eigenvalues --- 0.05069 0.05362 0.05508 0.05598 0.05696 Eigenvalues --- 0.05711 0.06089 0.06488 0.06629 0.07668 Eigenvalues --- 0.08025 0.08267 0.08842 0.09374 0.12680 Eigenvalues --- 0.14701 0.15437 0.15830 0.15925 0.15979 Eigenvalues --- 0.16002 0.16003 0.16007 0.16015 0.16026 Eigenvalues --- 0.16048 0.16140 0.16201 0.16812 0.17333 Eigenvalues --- 0.18162 0.20097 0.21979 0.22269 0.22407 Eigenvalues --- 0.22860 0.23143 0.23397 0.24109 0.24475 Eigenvalues --- 0.24788 0.24932 0.25052 0.25275 0.25576 Eigenvalues --- 0.25773 0.25943 0.26826 0.27657 0.28327 Eigenvalues --- 0.29054 0.29960 0.30059 0.31363 0.32446 Eigenvalues --- 0.32849 0.33254 0.34200 0.34517 0.34540 Eigenvalues --- 0.34710 0.34723 0.34875 0.35214 0.35435 Eigenvalues --- 0.35490 0.35510 0.35620 0.35638 0.35702 Eigenvalues --- 0.35821 0.36019 0.36084 0.36148 0.36334 Eigenvalues --- 0.36955 0.41143 0.42170 0.42595 0.42776 Eigenvalues --- 0.43551 0.43634 0.44981 0.46039 0.46536 Eigenvalues --- 0.46907 0.47357 0.47750 0.47867 0.48475 Eigenvalues --- 0.48735 0.49109 0.50507 0.51445 0.52348 Eigenvalues --- 0.53550 0.54474 0.55963 0.57114 0.62807 Eigenvalues --- 0.65343 0.68358 1.30008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.97028448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83215209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 0.00000 0.00000 0.00000 0.00000 3.29750 R2 3.24183 0.00000 0.00000 0.00000 0.00000 3.24183 R3 2.55524 -0.00000 0.00000 -0.00000 -0.00000 2.55524 R4 2.53445 -0.00000 0.00000 -0.00000 -0.00000 2.53445 R5 2.65849 -0.00000 0.00000 -0.00000 -0.00000 2.65849 R6 1.83771 0.00000 0.00000 0.00000 0.00000 1.83771 R7 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R8 2.73946 -0.00000 0.00000 -0.00000 -0.00000 2.73946 R9 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R10 2.45191 -0.00000 0.00000 -0.00000 -0.00000 2.45191 R11 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R12 2.49798 -0.00000 0.00000 0.00000 0.00000 2.49798 R13 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R14 2.56130 0.00000 0.00000 0.00000 0.00000 2.56130 R15 2.19211 0.00000 0.00000 0.00000 0.00000 2.19211 R16 2.94486 0.00000 0.00000 0.00000 0.00000 2.94486 R17 2.92719 0.00000 0.00000 0.00000 0.00000 2.92719 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84885 -0.00000 0.00000 -0.00000 -0.00000 2.84885 R21 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R22 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R23 2.05789 0.00000 0.00000 -0.00000 -0.00000 2.05789 R24 2.63411 0.00000 0.00000 0.00000 0.00000 2.63411 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R27 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R28 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61514 -0.00000 0.00000 -0.00000 -0.00000 2.61514 R30 2.62810 -0.00000 0.00000 -0.00000 -0.00000 2.62810 R31 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R32 2.58426 -0.00000 0.00000 0.00000 0.00000 2.58426 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00000 0.00000 2.61908 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R40 2.64667 -0.00000 0.00000 0.00000 0.00000 2.64667 R41 2.64619 0.00000 0.00000 0.00000 0.00000 2.64619 R42 2.04169 0.00000 0.00000 0.00000 0.00000 2.04169 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R45 2.61901 -0.00000 0.00000 -0.00000 -0.00000 2.61901 R46 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R47 2.64548 0.00000 0.00000 0.00000 0.00000 2.64548 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71205 -0.00000 0.00000 -0.00000 -0.00000 2.71205 A1 1.56206 0.00000 0.00000 -0.00000 -0.00000 1.56206 A2 1.87485 0.00000 0.00000 0.00000 0.00000 1.87485 A3 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A4 1.91108 0.00000 0.00000 -0.00000 -0.00000 1.91108 A5 2.26766 0.00000 0.00000 -0.00000 -0.00000 2.26766 A6 1.95215 -0.00000 0.00000 -0.00000 -0.00000 1.95215 A7 1.79224 0.00000 0.00000 0.00000 0.00000 1.79224 A8 1.79128 -0.00000 0.00000 -0.00000 -0.00000 1.79128 A9 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A12 1.92498 0.00000 0.00000 -0.00000 -0.00000 1.92498 A13 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A14 1.92101 -0.00000 0.00000 -0.00000 -0.00000 1.92101 A15 1.94517 -0.00000 0.00000 -0.00000 -0.00000 1.94517 A16 1.96079 0.00000 0.00000 -0.00000 -0.00000 1.96079 A17 1.85600 0.00000 0.00000 0.00000 0.00000 1.85600 A18 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A19 1.89790 -0.00000 0.00000 0.00000 0.00000 1.89790 A20 1.87424 -0.00000 0.00000 0.00000 0.00000 1.87424 A21 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A22 1.89675 -0.00000 0.00000 -0.00000 -0.00000 1.89675 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A25 1.94871 -0.00000 0.00000 -0.00000 -0.00000 1.94871 A26 1.90700 -0.00000 0.00000 -0.00000 -0.00000 1.90700 A27 2.14456 -0.00000 0.00000 0.00000 0.00000 2.14456 A28 2.10715 -0.00000 0.00000 -0.00000 -0.00000 2.10715 A29 2.03146 0.00000 0.00000 0.00000 0.00000 2.03146 A30 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A31 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A32 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A33 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A34 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A35 1.89211 0.00000 0.00000 0.00000 0.00000 1.89211 A36 1.98580 -0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A38 2.18405 -0.00000 0.00000 -0.00000 -0.00000 2.18405 A39 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15856 -0.00000 0.00000 -0.00000 -0.00000 2.15856 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06031 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A46 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A47 2.20534 -0.00000 0.00000 0.00000 0.00000 2.20534 A48 2.04650 -0.00000 0.00000 -0.00000 -0.00000 2.04650 A49 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A53 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14146 0.00000 0.00000 0.00000 0.00000 2.14146 A56 2.21421 -0.00000 0.00000 -0.00000 -0.00000 2.21421 A57 1.92094 -0.00000 0.00000 -0.00000 -0.00000 1.92094 A58 2.11081 0.00000 0.00000 0.00000 0.00000 2.11081 A59 2.25134 -0.00000 0.00000 -0.00000 -0.00000 2.25134 A60 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A64 2.08486 -0.00000 0.00000 -0.00000 -0.00000 2.08486 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A66 2.00255 -0.00000 0.00000 -0.00000 -0.00000 2.00255 A67 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A68 2.15694 0.00000 0.00000 0.00000 0.00000 2.15694 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A71 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A72 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A73 2.07781 -0.00000 0.00000 -0.00000 -0.00000 2.07781 A74 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A75 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A76 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A77 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A78 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A79 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A80 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A81 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A85 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D3 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -2.84359 -0.00000 0.00000 0.00001 0.00001 -2.84358 D6 -0.75781 0.00000 0.00000 0.00001 0.00001 -0.75780 D7 1.35526 -0.00000 0.00000 0.00001 0.00001 1.35527 D8 3.03750 -0.00000 0.00000 -0.00000 -0.00000 3.03749 D9 0.00976 0.00000 0.00000 0.00000 0.00000 0.00976 D10 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02780 D11 1.05869 -0.00000 0.00000 -0.00001 -0.00001 1.05868 D12 3.12170 0.00000 0.00000 -0.00001 -0.00001 3.12169 D13 1.97369 -0.00000 0.00000 -0.00002 -0.00002 1.97367 D14 -2.22302 -0.00000 0.00000 -0.00002 -0.00002 -2.22304 D15 -0.16001 -0.00000 0.00000 -0.00002 -0.00002 -0.16003 D16 -0.01592 -0.00000 0.00000 -0.00000 -0.00000 -0.01593 D17 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D18 -3.02910 0.00000 0.00000 0.00001 0.00001 -3.02909 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D21 -3.13783 0.00000 0.00000 0.00000 0.00000 -3.13782 D22 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D25 3.13558 -0.00000 0.00000 -0.00000 -0.00000 3.13558 D26 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D27 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D30 -0.92186 0.00000 0.00000 0.00001 0.00001 -0.92186 D31 1.25000 0.00000 0.00000 0.00001 0.00001 1.25000 D32 -2.98756 0.00000 0.00000 0.00001 0.00001 -2.98755 D33 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D34 -0.82084 -0.00000 0.00000 0.00001 0.00001 -0.82083 D35 1.22479 0.00000 0.00000 0.00001 0.00001 1.22480 D36 1.17418 0.00000 0.00000 0.00001 0.00001 1.17419 D37 -2.93715 0.00000 0.00000 0.00001 0.00001 -2.93714 D38 -0.89152 0.00000 0.00000 0.00001 0.00001 -0.89151 D39 1.22985 -0.00000 0.00000 -0.00000 -0.00000 1.22985 D40 -0.85431 -0.00000 0.00000 -0.00000 -0.00000 -0.85431 D41 -2.96153 0.00000 0.00000 -0.00000 -0.00000 -2.96154 D42 -2.99850 -0.00000 0.00000 -0.00000 -0.00000 -2.99850 D43 1.20053 -0.00000 0.00000 -0.00000 -0.00000 1.20052 D44 -0.90670 -0.00000 0.00000 -0.00000 -0.00000 -0.90670 D45 -0.88825 -0.00000 0.00000 -0.00000 -0.00000 -0.88825 D46 -2.97241 0.00000 0.00000 -0.00000 -0.00000 -2.97241 D47 1.20355 0.00000 0.00000 -0.00000 -0.00000 1.20355 D48 -3.07215 0.00000 0.00000 0.00000 0.00000 -3.07215 D49 0.06285 -0.00000 0.00000 0.00000 0.00000 0.06285 D50 1.14811 0.00000 0.00000 0.00000 0.00000 1.14811 D51 -2.00007 0.00000 0.00000 0.00000 0.00000 -2.00007 D52 -0.97060 0.00000 0.00000 0.00001 0.00001 -0.97059 D53 2.16441 -0.00000 0.00000 0.00000 0.00000 2.16441 D54 1.11855 -0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98387 -0.00000 0.00000 0.00001 0.00001 -0.98386 D56 -3.07146 0.00000 0.00000 0.00001 0.00001 -3.07145 D57 -1.07272 0.00000 0.00000 0.00001 0.00001 -1.07271 D58 3.10804 0.00000 0.00000 0.00001 0.00001 3.10805 D59 1.02044 0.00000 0.00000 0.00001 0.00001 1.02046 D60 -3.12424 0.00000 0.00000 0.00001 0.00001 -3.12422 D61 1.05653 0.00000 0.00000 0.00001 0.00001 1.05654 D62 -1.03107 0.00000 0.00000 0.00001 0.00001 -1.03106 D63 1.92986 0.00000 0.00000 0.00003 0.00003 1.92988 D64 -1.22260 0.00000 0.00000 0.00002 0.00002 -1.22257 D65 -2.17092 0.00000 0.00000 0.00002 0.00002 -2.17089 D66 0.95981 0.00000 0.00000 0.00002 0.00002 0.95984 D67 -0.10487 0.00000 0.00000 0.00003 0.00003 -0.10485 D68 3.02586 0.00000 0.00000 0.00002 0.00002 3.02589 D69 -0.00468 0.00000 0.00000 -0.00000 -0.00000 -0.00468 D70 3.13075 -0.00000 0.00000 -0.00000 -0.00000 3.13075 D71 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D73 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D74 0.01635 0.00000 0.00000 0.00000 0.00000 0.01636 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13141 0.00000 0.00000 0.00000 0.00000 -3.13141 D77 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D80 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13720 D81 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D85 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D86 -3.12337 -0.00000 0.00000 -0.00000 -0.00000 -3.12337 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92618 -0.00000 0.00000 -0.00002 -0.00002 -2.92620 D90 0.21703 0.00000 0.00000 -0.00001 -0.00001 0.21702 D91 0.23004 -0.00000 0.00000 -0.00001 -0.00001 0.23003 D92 -2.90993 0.00000 0.00000 -0.00001 -0.00001 -2.90995 D93 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00232 -0.00000 0.00000 -0.00000 -0.00000 -0.00232 D100 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D101 -3.13070 0.00000 0.00000 0.00000 0.00000 -3.13069 D102 0.02393 0.00000 0.00000 0.00000 0.00000 0.02393 D103 0.00928 0.00000 0.00000 0.00000 0.00000 0.00929 D104 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D105 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D106 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D107 -0.00713 -0.00000 0.00000 -0.00000 -0.00000 -0.00713 D108 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D109 -0.00524 0.00000 0.00000 -0.00000 -0.00000 -0.00524 D110 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D111 3.12353 0.00000 0.00000 0.00000 0.00000 3.12353 D112 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01137 D113 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D116 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D119 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D120 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D121 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D122 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D123 -3.14045 -0.00000 0.00000 0.00000 0.00000 -3.14044 D124 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.797427D-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) 1.745 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7155 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3522 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3412 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4068 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3535 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4497 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3404 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3793 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3237 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.16 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R17 R(10,12) 1.549 -DE/DX = 0.0 ! ! R18 R(10,13) 1.536 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5321 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0933 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0916 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3939 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3949 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0906 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3907 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.386 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0803 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4006 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4003 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0842 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3999 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3994 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4352 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4996 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4212 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1805 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.497 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9271 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8502 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6876 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6326 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4648 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9582 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5373 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2934 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4841 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0658 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4502 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3449 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3412 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3526 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7415 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3863 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.6946 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6759 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6008 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8963 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.653 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2633 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8741 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.731 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3939 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3484 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5015 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9173 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8693 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7452 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4099 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7782 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0823 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.137 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3018 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0208 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6765 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1875 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0473 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7638 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.8087 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8297 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3569 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2557 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9877 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7566 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3867 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4662 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1471 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4374 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6967 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8646 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0617 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9403 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9923 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5008 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0992 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5154 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4536 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.031 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7378 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6777 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5837 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7359 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.427 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.833 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7545 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0497 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1956 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6617 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2607 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0765 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6439 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3133 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.0427 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1711 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8892 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9395 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0007 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9673 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3942 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8382 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3018 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9064 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.9252 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.419 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.6512 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0355 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.5593 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.8884 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6577 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8595 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.0832 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.3707 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.1689 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9125 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.4659 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5541 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8243 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3664 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.7841 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1266 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1296 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0408 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6554 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8207 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5774 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4828 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8274 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8184 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6199 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1741 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4685 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.0301 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1759 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.276 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2857 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0797 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.465 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.9485 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.6836 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.8016 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.7849 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.9503 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.893 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.3065 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.9584 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.0212 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6013 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.782 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.5955 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.611 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0115 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.089 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3708 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.9813 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4618 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0784 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4679 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.0049 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5353 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0752 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5741 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0482 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3831 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.9946 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.0073 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3705 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2682 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3788 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9059 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2589 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4873 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9372 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1587 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4167 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8188 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0941 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1643 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7486 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0255 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9525 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5939 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3842 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1704 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9559 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3614 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2351 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.6587 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.4341 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1796 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7276 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.979 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.039 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0669 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9511 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8885 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1296 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1332 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8487 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3756 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.371 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.532 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7214 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5008 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.35 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4087 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7405 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.3001 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9166 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.965 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6515 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0559 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8273 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.905 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0217 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0609 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8982 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5564 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.281 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1822 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9805 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9342 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763641 -1.700305 2.596323 2 9 0 -3.549654 -1.001974 1.765925 3 9 0 -6.991698 -0.957343 -1.399705 4 8 0 -0.814812 0.237163 -1.265053 5 7 0 -2.120092 2.019275 0.700904 6 7 0 1.556019 -1.052326 0.249754 7 7 0 -1.849520 2.725921 -0.421308 8 7 0 -3.659694 3.572212 0.623180 9 7 0 8.633974 0.988811 -1.670939 10 6 0 -1.514321 -0.222087 -0.134170 11 6 0 -0.878583 -1.580398 0.289266 12 6 0 -1.368045 0.817730 1.004600 13 6 0 -2.998792 -0.433058 -0.467716 14 6 0 -0.819066 -2.561691 -0.885887 15 6 0 0.489748 -1.407756 0.898002 16 6 0 -3.943011 -0.807258 0.486966 17 6 0 -3.470922 -0.246544 -1.766913 18 6 0 2.659368 -0.983868 1.074636 19 6 0 -5.286036 -0.989764 0.207536 20 6 0 -4.810018 -0.418974 -2.100411 21 6 0 -3.204830 2.529834 1.300440 22 6 0 2.418026 -1.299678 2.383131 23 6 0 -5.695238 -0.787687 -1.101127 24 6 0 3.954490 -0.573914 0.498166 25 6 0 -2.799897 3.644688 -0.422074 26 6 0 5.152633 -0.726740 1.207150 27 6 0 3.991139 -0.017066 -0.786133 28 6 0 6.358189 -0.324435 0.655384 29 6 0 5.191270 0.386740 -1.349522 30 6 0 6.380404 0.235392 -0.627540 31 6 0 7.626691 0.651771 -1.204661 32 1 0 -1.529848 -1.997156 1.062298 33 1 0 -0.314020 1.082030 1.108766 34 1 0 -1.736515 0.429523 1.952979 35 1 0 -0.160779 -2.178944 -1.666567 36 1 0 -1.815345 -2.714757 -1.307420 37 1 0 -0.436304 -3.526762 -0.545855 38 1 0 -1.013351 1.183829 -1.365611 39 1 0 -2.758272 0.035182 -2.532153 40 1 0 -5.982868 -1.277142 0.984402 41 1 0 -5.163862 -0.271747 -3.113456 42 1 0 -3.614343 2.120782 2.212621 43 1 0 3.102977 -1.306450 3.217971 44 1 0 -2.867327 4.390593 -1.200778 45 1 0 5.153027 -1.174187 2.194765 46 1 0 3.064956 0.097385 -1.336549 47 1 0 7.281094 -0.447569 1.210407 48 1 0 5.211015 0.819535 -2.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447667 0.000000 3 F 8.755885 4.676631 0.000000 4 O 4.599512 4.266338 6.292765 0.000000 5 N 5.073836 3.507971 6.083203 2.957138 0.000000 6 N 2.560102 5.326275 8.705929 3.094877 4.811660 7 N 5.960385 4.644529 6.400444 2.824260 1.353484 8 N 7.159512 4.716052 5.975884 4.772978 2.188156 9 N 9.347887 12.814681 15.748736 9.487322 11.060625 10 C 3.850952 2.891568 5.669553 1.406811 2.467389 11 C 2.834394 3.106399 6.372675 2.392383 3.829940 12 C 3.663082 2.941148 6.368441 2.407166 1.449661 13 C 5.014992 2.369867 4.133616 2.419650 2.855122 14 C 3.920807 4.113506 6.398384 2.824423 5.019544 15 C 1.744963 4.151471 7.839283 3.014372 4.312152 16 C 5.234452 1.352176 3.588391 3.734436 3.370177 17 C 6.251621 3.613560 3.610532 2.746043 3.612312 18 C 2.534283 6.247412 9.963240 4.362911 5.657012 19 C 6.542917 2.333184 2.343834 4.864741 4.395558 20 C 7.400459 4.108158 2.353839 4.134006 4.585643 21 C 5.943244 3.579001 5.813051 4.189305 1.340436 22 C 1.715500 6.006894 10.147411 5.111005 5.868548 23 C 7.498075 3.587400 1.341171 4.989563 4.889583 24 C 3.981524 7.622508 11.116112 5.149080 6.608047 25 C 7.097779 5.190466 6.301242 4.032667 2.089301 26 C 4.705410 8.724551 12.423110 6.530796 7.790342 27 C 4.969008 8.021633 11.040077 4.836441 6.610984 28 C 6.079410 9.992883 13.521962 7.446839 8.796380 29 C 6.287237 9.382872 12.256989 6.008538 7.766945 30 C 6.759308 10.289111 13.447378 7.223404 8.786663 31 C 8.190311 11.682035 14.707977 8.451895 10.025021 32 H 2.775148 2.359045 6.080663 3.304544 4.075624 33 H 3.334002 3.904390 7.419087 2.568971 2.075254 34 H 3.346765 2.317681 6.385988 3.352949 2.059645 35 H 4.388152 4.965051 6.944420 2.535063 5.202775 36 H 4.787430 3.922614 5.467326 3.117161 5.151437 37 H 3.827414 4.627292 7.092543 3.850668 5.928582 38 H 5.212758 4.584439 6.350308 0.972474 2.488640 39 H 6.458874 4.491709 4.493266 2.328814 3.846629 40 H 6.949298 2.570413 2.608444 5.836263 5.086037 41 H 8.353301 5.191075 2.597685 4.752875 5.390979 42 H 5.823631 3.155206 5.824970 4.845576 2.127998 43 H 2.452358 6.816058 11.106182 6.150554 6.684051 44 H 8.043690 6.192470 6.756510 4.633350 3.130160 45 H 4.439004 8.714942 12.667343 7.041119 8.082579 46 H 4.898491 7.388301 10.112009 3.882944 5.893183 47 H 6.779919 10.859147 14.518442 8.493554 9.732791 48 H 7.108312 9.846448 12.367448 6.149168 8.028162 6 7 8 9 10 6 N 0.000000 7 N 5.130612 0.000000 8 N 6.980649 2.254748 0.000000 9 N 7.612670 10.699662 12.769933 0.000000 10 C 3.203699 2.980865 4.424127 10.335174 0.000000 11 C 2.491527 4.471244 5.864764 10.046491 1.558355 12 C 3.552050 2.430273 3.603374 10.355103 1.549003 13 C 4.652371 3.361863 4.203454 11.780946 1.536038 14 C 3.034616 5.407080 6.926125 10.128294 2.553861 15 C 1.297494 4.929508 6.487948 8.869690 2.547054 16 C 5.509597 4.206069 4.390738 12.886542 2.574251 17 C 5.475981 3.643507 4.508999 12.168147 2.548477 18 C 1.379310 6.027475 7.803346 6.864806 4.411486 19 C 6.842472 5.100137 4.861005 14.184855 3.864185 20 C 6.815485 4.634037 4.966966 13.524319 3.842718 21 C 6.049917 2.199939 1.323682 12.302890 3.533977 22 C 2.314203 6.502483 7.985701 7.765995 4.791802 23 C 7.380762 5.253298 5.111300 14.450154 4.328392 24 C 2.458302 6.739502 8.670743 5.389313 5.516478 25 C 6.441064 1.321873 1.355381 11.804522 4.085038 26 C 3.736074 7.975143 9.822378 4.831795 6.819245 27 C 2.841590 6.463001 8.567632 4.832244 5.547719 28 C 4.873930 8.822156 10.749087 3.509357 7.912666 29 C 4.224174 7.477037 9.611365 3.509702 6.841981 30 C 5.069769 8.600984 10.653743 2.595168 7.923345 31 C 6.470883 9.732129 11.800528 1.160012 9.244874 32 H 3.327989 4.960921 5.978872 10.940286 2.140711 33 H 2.964865 2.720527 4.198849 9.370274 2.164794 34 H 3.992196 3.305066 3.917075 10.999664 2.197762 35 H 2.808728 5.334812 7.110635 9.347854 2.830125 36 H 4.068730 5.512472 6.830433 11.092196 2.771378 37 H 3.274932 6.411610 7.883674 10.194418 3.500356 38 H 3.769809 1.992219 4.082008 9.654125 1.934946 39 H 5.247360 3.538583 4.824859 11.464482 2.713655 40 H 7.577933 5.923268 5.389235 15.027889 4.725701 41 H 7.554951 5.217139 5.567853 13.930188 4.711450 42 H 6.376057 3.227751 2.152911 12.899018 3.925118 43 H 3.356780 7.350620 8.733155 7.730562 5.807938 44 H 7.162081 2.101104 2.150446 12.003045 4.923931 45 H 4.091012 8.431510 10.132237 5.633757 7.126287 46 H 2.472869 5.647916 7.818943 5.649815 4.745267 47 H 5.836529 9.803145 11.670660 3.492224 8.900453 48 H 4.856596 7.561702 9.750201 3.492464 7.155079 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526795 2.528145 0.000000 14 C 1.532142 3.910985 3.075247 0.000000 15 C 1.507546 2.900956 3.871063 2.495359 0.000000 16 C 3.166630 3.088524 1.393913 3.836898 4.492093 17 C 3.567528 3.638139 1.394850 3.628836 4.912951 18 C 3.672840 4.412564 5.890417 4.293330 2.217687 19 C 4.447603 4.387824 2.448954 4.860077 5.831907 20 C 4.745065 4.797677 2.438531 4.689776 6.168929 21 C 4.829897 2.528359 3.456524 6.032870 5.414469 22 C 3.915445 4.551714 6.182255 4.770526 2.436298 23 C 5.075603 5.073071 2.792453 5.193310 6.529552 24 C 4.941178 5.524720 7.021459 5.352915 3.586028 25 C 5.612395 3.475239 4.082848 6.531305 6.171835 26 C 6.160099 6.704153 8.326893 6.588554 4.722484 27 C 5.226345 5.711783 7.009534 5.442714 4.126750 28 C 7.354071 7.818004 9.424767 7.674231 5.972525 29 C 6.587744 6.982282 8.278089 6.710614 5.511433 30 C 7.538602 7.939866 9.404344 7.728052 6.302940 31 C 8.919310 9.263567 10.706112 9.042056 7.720026 32 H 1.093349 2.820122 2.635363 2.149263 2.110250 33 H 2.842330 1.091639 3.462483 4.184545 2.624786 34 H 2.746593 1.088989 2.863067 4.224716 3.073242 35 H 2.167667 4.191978 3.541141 1.090550 2.755890 36 H 2.171105 4.245466 2.704035 1.092561 3.447548 37 H 2.163648 4.706025 4.017892 1.092471 2.726258 38 H 3.224551 2.424405 2.713395 3.781110 3.754938 39 H 3.755494 3.879914 2.130492 3.635170 4.939399 40 H 5.160320 5.068085 3.424301 5.640292 6.474510 41 H 5.626251 5.705574 3.422498 5.392880 7.024643 42 H 4.988227 2.864107 3.753026 6.272150 5.569773 43 H 4.950271 5.422287 7.181830 5.813751 3.495924 44 H 6.467462 4.458351 4.880806 7.254570 7.021089 45 H 6.338474 6.921605 8.607568 6.861594 4.845856 46 H 4.583637 5.064719 6.148599 4.728574 3.726978 47 H 8.289278 8.743623 10.415966 8.629980 6.865999 48 H 7.055000 7.381879 8.513961 7.065301 6.144665 16 17 18 19 20 16 C 0.000000 17 C 2.370071 0.000000 18 C 6.630834 6.796948 0.000000 19 C 1.383874 2.783068 7.992581 0.000000 20 C 2.756263 1.390731 8.135832 2.424668 0.000000 21 C 3.513237 4.145810 6.840022 4.232426 4.778900 22 C 6.655878 7.280911 1.367531 8.011356 8.551164 23 C 2.364894 2.384049 8.635501 1.385959 1.384967 24 C 7.900955 7.770102 1.475710 9.254443 9.142932 25 C 4.685391 4.171397 7.312130 5.296739 4.834330 26 C 9.124467 9.134623 2.509989 10.489720 10.501862 27 C 8.074399 7.529737 2.484105 9.380804 8.907818 28 C 10.313884 10.123488 3.780463 11.671813 11.503573 29 C 9.393264 8.695334 3.763726 10.681439 10.061748 30 C 10.435619 9.928699 4.269673 11.760280 11.305888 31 C 11.783394 11.148099 5.704806 13.093031 12.514815 32 H 2.751402 3.851862 4.310039 3.981758 4.822126 33 H 4.138312 4.472211 3.620792 5.461272 5.724145 34 H 2.923602 4.159668 4.700313 4.202386 5.157164 35 H 4.563387 3.834225 4.110430 5.585219 4.990104 36 H 3.374217 3.007349 5.356605 4.161297 3.855843 37 H 4.556250 4.632464 4.321515 5.524840 5.586087 38 H 3.997421 2.871700 4.913510 5.045308 4.186118 39 H 3.350879 1.082974 6.587732 3.866006 2.145302 40 H 2.151569 3.865455 8.647681 1.082442 3.410000 41 H 3.839308 2.163298 8.902256 3.399921 1.083116 42 H 3.414575 4.632655 7.091778 4.060839 5.146090 43 H 7.573211 8.317969 2.212405 8.918439 9.575400 44 H 5.569850 4.710401 8.037829 6.064795 5.264534 45 H 9.262241 9.535613 2.740300 10.628129 10.875714 46 H 7.297615 6.559055 2.673466 8.561843 7.928766 47 H 11.253145 11.158436 4.654718 12.618735 12.536241 48 H 9.718681 8.766112 4.630886 10.952998 10.100197 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 4.793288 8.844617 0.000000 24 C 7.844282 2.537824 9.783695 0.000000 25 C 2.091393 7.716388 5.337608 8.016557 0.000000 26 C 8.970015 3.031381 11.090905 1.400558 9.219896 27 C 7.913435 3.763511 9.722087 1.400302 7.723934 28 C 10.000714 4.411473 12.189546 2.421720 10.039193 29 C 9.061437 4.946472 10.952490 2.422072 8.679466 30 C 10.042822 5.207785 12.128154 2.794146 9.795072 31 C 11.274950 6.618958 13.399872 4.229301 10.875832 32 H 4.832795 4.220994 4.847029 5.694017 5.970492 33 H 3.238774 3.841955 6.110399 4.619000 3.884620 34 H 2.644441 4.520550 5.145936 5.959102 4.136296 35 H 6.343656 4.880923 5.734593 4.919109 6.513708 36 H 6.019746 5.791722 4.337019 6.413606 6.495824 37 H 6.910565 4.656830 5.955439 5.393363 7.551927 38 H 3.704341 5.656432 5.086933 5.589523 3.183997 39 H 4.594722 7.261951 3.369083 7.390196 4.181232 40 H 4.723393 8.516570 2.161418 9.974068 6.027760 41 H 5.582934 9.420942 2.144300 9.812210 5.307574 42 H 1.080323 6.936721 4.875473 8.215107 3.150750 43 H 7.627741 1.079889 9.814903 2.942622 8.521010 44 H 3.135670 8.553277 5.900982 8.606389 1.080418 45 H 9.185497 2.744350 11.344476 2.162237 9.660145 46 H 7.223624 4.025708 8.807938 2.146646 6.914921 47 H 10.900809 5.074525 13.184994 3.404342 11.001724 48 H 9.328882 5.884771 11.093800 3.405026 8.709025 26 27 28 29 30 26 C 0.000000 27 C 2.413686 0.000000 28 C 1.385518 2.788435 0.000000 29 C 2.788889 1.385923 2.426338 0.000000 30 C 2.408154 2.407795 1.399926 1.399359 0.000000 31 C 3.719958 3.720182 2.453945 2.454079 1.435156 32 H 6.803712 6.149695 8.073705 7.528165 8.391181 33 H 5.758960 4.830429 6.833891 6.069170 6.967558 34 H 7.025209 6.364605 8.232644 7.674799 8.519457 35 H 6.212850 4.763119 7.164329 5.943710 7.049516 36 H 7.669941 6.423747 8.739158 7.662487 8.737043 37 H 6.492255 5.654905 7.606774 6.901520 7.786398 38 H 6.949010 5.179079 7.790949 6.255632 7.490788 39 H 8.783242 6.971791 9.664346 8.044714 9.337186 40 H 11.151320 10.208006 12.382148 11.535903 12.559324 41 H 11.193960 9.449621 12.122895 10.524915 11.819774 42 H 9.272498 8.450223 10.385349 9.655806 10.560122 43 H 2.929259 4.299325 4.257654 5.299987 5.282686 44 H 9.813510 8.163207 10.525539 8.999664 10.154547 45 H 1.084248 3.402156 2.131711 3.872974 3.385082 46 H 3.392341 1.083453 3.871836 2.145951 3.393219 47 H 2.146693 3.872378 1.083959 3.408324 2.157714 48 H 3.872946 2.147700 3.408296 1.084065 2.156932 31 32 33 34 35 31 C 0.000000 32 H 9.797864 0.000000 33 H 8.282026 3.310859 0.000000 34 H 9.883811 2.593220 1.778188 0.000000 35 H 8.298855 3.058448 4.284847 4.731613 0.000000 36 H 10.024775 2.492393 4.744210 4.530222 1.775857 37 H 9.105277 2.474205 4.898336 4.856636 1.774408 38 H 8.657905 4.034869 2.573319 3.479222 3.482196 39 H 10.487606 4.308074 4.508498 4.616915 3.521159 40 H 13.918793 4.511526 6.141417 4.677859 6.460465 41 H 12.965132 5.798276 6.571213 6.156887 5.546325 42 H 11.840467 4.756655 3.631753 2.540475 6.742614 43 H 6.622560 5.156265 4.672200 5.294760 5.939029 44 H 11.140163 6.907510 4.774931 5.187967 7.120476 45 H 4.583584 6.827927 6.013195 7.077862 6.644995 46 H 4.597191 5.590509 4.285624 5.829703 3.961812 47 H 2.675919 8.947394 7.748275 9.090543 8.164320 48 H 2.675821 8.060443 6.520071 8.177889 6.189099 36 37 38 39 40 36 H 0.000000 37 H 1.772311 0.000000 38 H 3.980647 4.816082 0.000000 39 H 3.154561 4.693012 2.392688 0.000000 40 H 4.968645 6.177933 6.022876 4.948371 0.000000 41 H 4.521353 6.287885 4.732907 2.493789 4.298143 42 H 6.245760 7.043002 4.521812 5.253138 4.320222 43 H 6.830255 5.623405 6.644913 8.319744 9.356402 44 H 7.183596 8.308027 3.707794 4.555662 6.826773 45 H 7.949645 6.654790 7.500716 9.294890 11.201952 46 H 5.632613 5.100829 4.220639 5.945025 9.441359 47 H 9.706945 8.492592 8.837146 10.725142 13.291800 48 H 7.933089 7.349363 6.311198 8.010021 11.864752 41 42 43 44 45 41 H 0.000000 42 H 6.040886 0.000000 43 H 10.464139 7.607828 0.000000 44 H 5.538034 4.166697 9.360886 0.000000 45 H 11.637431 9.366105 2.295027 10.335501 0.000000 46 H 8.426571 7.829673 4.766115 7.324074 4.295010 47 H 13.175873 11.238835 4.714303 11.498351 2.454711 48 H 10.460506 10.016793 6.315918 8.906027 4.957003 46 47 48 46 H 0.000000 47 H 4.955782 0.000000 48 H 2.478007 4.303401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833835 0.0627086 0.0596541 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08817 -24.85673 -24.84638 -19.27788 -14.55677 Alpha occ. eigenvalues -- -14.49434 -14.46469 -14.46232 -14.45661 -10.40424 Alpha occ. eigenvalues -- -10.40031 -10.38841 -10.37827 -10.37806 -10.35974 Alpha occ. eigenvalues -- -10.35669 -10.35530 -10.35262 -10.35086 -10.34114 Alpha occ. eigenvalues -- -10.33731 -10.33053 -10.33021 -10.32943 -10.32457 Alpha occ. eigenvalues -- -10.32189 -10.32176 -10.31989 -10.31784 -10.31444 Alpha occ. eigenvalues -- -10.29170 -8.10779 -6.05683 -6.05315 -6.05019 Alpha occ. eigenvalues -- -1.34343 -1.33632 -1.20221 -1.14337 -1.08206 Alpha occ. eigenvalues -- -1.02014 -1.01941 -0.98442 -0.98347 -0.95877 Alpha occ. eigenvalues -- -0.92918 -0.91056 -0.90149 -0.87426 -0.86831 Alpha occ. eigenvalues -- -0.86664 -0.84657 -0.82972 -0.77239 -0.75534 Alpha occ. eigenvalues -- -0.73693 -0.73613 -0.73441 -0.72338 -0.70340 Alpha occ. eigenvalues -- -0.69640 -0.68319 -0.66101 -0.65499 -0.64095 Alpha occ. eigenvalues -- -0.63575 -0.63124 -0.61347 -0.60990 -0.59122 Alpha occ. eigenvalues -- -0.58639 -0.57762 -0.56937 -0.56598 -0.56024 Alpha occ. eigenvalues -- -0.55641 -0.54773 -0.53985 -0.53716 -0.53069 Alpha occ. eigenvalues -- -0.52673 -0.52419 -0.52191 -0.51885 -0.51282 Alpha occ. eigenvalues -- -0.50283 -0.49418 -0.48990 -0.47948 -0.47671 Alpha occ. eigenvalues -- -0.46559 -0.46316 -0.45782 -0.45382 -0.45001 Alpha occ. eigenvalues -- -0.44884 -0.44605 -0.44326 -0.44059 -0.43180 Alpha occ. eigenvalues -- -0.42303 -0.41298 -0.38802 -0.38002 -0.37760 Alpha occ. eigenvalues -- -0.37535 -0.36355 -0.35886 -0.35422 -0.34949 Alpha occ. eigenvalues -- -0.34168 -0.32654 -0.30292 Alpha virt. eigenvalues -- -0.00102 0.03792 0.05134 0.05337 0.06224 Alpha virt. eigenvalues -- 0.06865 0.08549 0.10477 0.11031 0.11667 Alpha virt. eigenvalues -- 0.15670 0.16295 0.17430 0.18089 0.18182 Alpha virt. eigenvalues -- 0.19800 0.20231 0.20715 0.21182 0.22295 Alpha virt. eigenvalues -- 0.22312 0.22906 0.23003 0.23356 0.24284 Alpha virt. eigenvalues -- 0.24728 0.24983 0.25116 0.25830 0.26022 Alpha virt. eigenvalues -- 0.26526 0.27452 0.27852 0.28274 0.28738 Alpha virt. eigenvalues -- 0.29280 0.29751 0.30084 0.31135 0.32139 Alpha virt. eigenvalues -- 0.32797 0.33046 0.33594 0.34497 0.34937 Alpha virt. eigenvalues -- 0.36512 0.37575 0.37978 0.38005 0.39826 Alpha virt. eigenvalues -- 0.40480 0.41034 0.42085 0.43017 0.44449 Alpha virt. eigenvalues -- 0.45293 0.45851 0.46633 0.47798 0.48066 Alpha virt. eigenvalues -- 0.51095 0.51527 0.51881 0.53058 0.56114 Alpha virt. eigenvalues -- 0.56385 0.57620 0.57801 0.58570 0.59544 Alpha virt. eigenvalues -- 0.59627 0.59845 0.60234 0.60874 0.61870 Alpha virt. eigenvalues -- 0.62002 0.62504 0.62660 0.62889 0.64022 Alpha virt. eigenvalues -- 0.64374 0.65113 0.65390 0.66150 0.66238 Alpha virt. eigenvalues -- 0.66431 0.66690 0.67198 0.67505 0.67927 Alpha virt. eigenvalues -- 0.68855 0.68931 0.69743 0.69921 0.70895 Alpha virt. eigenvalues -- 0.71349 0.72721 0.72999 0.73049 0.73375 Alpha virt. eigenvalues -- 0.73913 0.74207 0.74324 0.74629 0.75783 Alpha virt. eigenvalues -- 0.76568 0.77791 0.78712 0.79848 0.80359 Alpha virt. eigenvalues -- 0.80522 0.81718 0.82498 0.82576 0.84019 Alpha virt. eigenvalues -- 0.84637 0.85259 0.86130 0.86535 0.86940 Alpha virt. eigenvalues -- 0.87135 0.87726 0.88105 0.88739 0.89213 Alpha virt. eigenvalues -- 0.89601 0.90362 0.90723 0.91045 0.91695 Alpha virt. eigenvalues -- 0.91973 0.92305 0.92400 0.93671 0.94191 Alpha virt. eigenvalues -- 0.94783 0.94897 0.95942 0.96169 0.96271 Alpha virt. eigenvalues -- 0.97101 0.97495 0.97990 0.98560 0.99450 Alpha virt. eigenvalues -- 1.00274 1.01139 1.01753 1.02916 1.03714 Alpha virt. eigenvalues -- 1.03750 1.04512 1.06081 1.06186 1.06756 Alpha virt. eigenvalues -- 1.07383 1.07827 1.08410 1.09898 1.10693 Alpha virt. eigenvalues -- 1.11951 1.12696 1.13019 1.15078 1.16718 Alpha virt. eigenvalues -- 1.17610 1.19436 1.20416 1.21300 1.21747 Alpha virt. eigenvalues -- 1.23068 1.23810 1.24543 1.24918 1.25810 Alpha virt. eigenvalues -- 1.26846 1.27463 1.29128 1.29836 1.30139 Alpha virt. eigenvalues -- 1.31045 1.31259 1.31855 1.33738 1.35288 Alpha virt. eigenvalues -- 1.35789 1.36771 1.37336 1.39011 1.39426 Alpha virt. eigenvalues -- 1.40409 1.40983 1.42656 1.43257 1.44178 Alpha virt. eigenvalues -- 1.44721 1.45272 1.45478 1.46009 1.46275 Alpha virt. eigenvalues -- 1.46429 1.47219 1.47803 1.48303 1.49643 Alpha virt. eigenvalues -- 1.50958 1.51338 1.51563 1.52747 1.53497 Alpha virt. eigenvalues -- 1.54129 1.55679 1.56477 1.57234 1.58426 Alpha virt. eigenvalues -- 1.59801 1.59986 1.60365 1.61452 1.62277 Alpha virt. eigenvalues -- 1.65272 1.66973 1.68760 1.70631 1.71334 Alpha virt. eigenvalues -- 1.72638 1.74091 1.75798 1.76817 1.78640 Alpha virt. eigenvalues -- 1.80281 1.81468 1.83277 1.83320 1.83618 Alpha virt. eigenvalues -- 1.84514 1.85267 1.85499 1.86542 1.87935 Alpha virt. eigenvalues -- 1.88479 1.88814 1.89260 1.89793 1.90108 Alpha virt. eigenvalues -- 1.90501 1.91383 1.93185 1.93864 1.94391 Alpha virt. eigenvalues -- 1.95364 1.96653 1.97284 1.98333 1.99634 Alpha virt. eigenvalues -- 2.00001 2.00567 2.00727 2.01369 2.01721 Alpha virt. eigenvalues -- 2.01947 2.02406 2.03567 2.04150 2.04858 Alpha virt. eigenvalues -- 2.05048 2.05944 2.06484 2.06973 2.08440 Alpha virt. eigenvalues -- 2.09037 2.09194 2.10541 2.12126 2.13500 Alpha virt. eigenvalues -- 2.13743 2.14484 2.14828 2.15014 2.16694 Alpha virt. eigenvalues -- 2.16992 2.17915 2.18892 2.19364 2.20470 Alpha virt. eigenvalues -- 2.20745 2.21395 2.23085 2.23828 2.24543 Alpha virt. eigenvalues -- 2.26260 2.26983 2.28992 2.30077 2.31056 Alpha virt. eigenvalues -- 2.31855 2.32843 2.33152 2.34021 2.34293 Alpha virt. eigenvalues -- 2.35574 2.35779 2.36387 2.36912 2.37622 Alpha virt. eigenvalues -- 2.38500 2.39306 2.39633 2.40921 2.41736 Alpha virt. eigenvalues -- 2.43420 2.43840 2.44184 2.45577 2.46374 Alpha virt. eigenvalues -- 2.47283 2.48467 2.48587 2.49430 2.49708 Alpha virt. eigenvalues -- 2.50688 2.52484 2.53731 2.54243 2.55042 Alpha virt. eigenvalues -- 2.56408 2.57226 2.57474 2.58234 2.58717 Alpha virt. eigenvalues -- 2.58940 2.61033 2.61792 2.62364 2.64233 Alpha virt. eigenvalues -- 2.64757 2.65727 2.66382 2.66682 2.67127 Alpha virt. eigenvalues -- 2.67393 2.67874 2.68490 2.69581 2.69974 Alpha virt. eigenvalues -- 2.70315 2.72518 2.73177 2.74286 2.74502 Alpha virt. eigenvalues -- 2.75478 2.76989 2.77638 2.78392 2.78606 Alpha virt. eigenvalues -- 2.80304 2.81645 2.83240 2.84147 2.84803 Alpha virt. eigenvalues -- 2.85514 2.86515 2.88051 2.88763 2.90492 Alpha virt. eigenvalues -- 2.91695 2.91825 2.92729 2.94615 2.97333 Alpha virt. eigenvalues -- 2.98543 3.00108 3.00166 3.02105 3.03184 Alpha virt. eigenvalues -- 3.05676 3.06320 3.10293 3.13221 3.14004 Alpha virt. eigenvalues -- 3.14330 3.15605 3.17671 3.19101 3.21411 Alpha virt. eigenvalues -- 3.22616 3.26434 3.27761 3.27997 3.28498 Alpha virt. eigenvalues -- 3.32741 3.34299 3.34882 3.39729 3.40714 Alpha virt. eigenvalues -- 3.44672 3.45170 3.47689 3.48957 3.54702 Alpha virt. eigenvalues -- 3.55738 3.56433 3.56862 3.58851 3.60814 Alpha virt. eigenvalues -- 3.62992 3.64956 3.66021 3.87330 3.89206 Alpha virt. eigenvalues -- 3.92806 4.04985 4.11939 4.14409 4.17151 Alpha virt. eigenvalues -- 4.17534 4.19053 4.22711 4.24000 4.24179 Alpha virt. eigenvalues -- 4.26218 4.27504 4.31907 4.36460 4.40582 Alpha virt. eigenvalues -- 4.45362 4.45818 4.50400 4.51375 4.52676 Alpha virt. eigenvalues -- 4.52864 4.57277 4.61079 4.68822 4.72543 Alpha virt. eigenvalues -- 4.72864 4.84719 4.95306 4.99719 5.39656 Alpha virt. eigenvalues -- 5.81530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.338475 -0.000083 -0.000000 0.000022 0.000025 -0.085440 2 F -0.000083 9.106363 -0.000001 0.000014 -0.000815 -0.000000 3 F -0.000000 -0.000001 9.092560 0.000000 -0.000000 -0.000000 4 O 0.000022 0.000014 0.000000 8.226159 -0.004894 0.003359 5 N 0.000025 -0.000815 -0.000000 -0.004894 6.729427 0.000013 6 N -0.085440 -0.000000 -0.000000 0.003359 0.000013 6.862794 7 N -0.000001 -0.000004 -0.000000 -0.015013 0.269113 0.000002 8 N 0.000000 0.000007 -0.000000 -0.000012 -0.077347 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002276 0.001197 0.000000 0.225033 -0.040274 -0.003081 11 C -0.058771 -0.006319 -0.000000 -0.062795 0.003507 -0.061425 12 C 0.002756 -0.002111 -0.000000 -0.043595 0.234727 -0.003334 13 C -0.000183 -0.058557 0.000026 -0.056221 -0.011176 0.000041 14 C 0.002793 0.000084 -0.000000 -0.002071 -0.000081 -0.005072 15 C 0.309772 0.000011 0.000000 -0.002936 0.000326 0.458712 16 C -0.000056 0.272146 0.003211 0.002932 -0.000349 -0.000001 17 C 0.000004 0.002801 0.003108 -0.005419 0.000784 0.000002 18 C -0.081280 0.000000 -0.000000 0.000320 -0.000004 0.439894 19 C -0.000001 -0.037144 -0.036115 -0.000048 -0.000032 0.000000 20 C -0.000000 -0.000023 -0.039834 0.001004 0.000004 0.000000 21 C -0.000001 0.000245 0.000000 -0.000173 0.394408 -0.000000 22 C 0.315585 0.000000 0.000000 -0.000012 -0.000000 -0.110078 23 C -0.000000 0.002513 0.284333 -0.000015 0.000023 0.000000 24 C 0.003396 0.000000 -0.000000 0.000023 -0.000000 -0.067352 25 C 0.000000 -0.000001 0.000000 0.000184 -0.111952 -0.000000 26 C 0.000207 0.000000 0.000000 0.000000 0.000000 0.004290 27 C 0.000137 -0.000000 0.000000 -0.000106 0.000000 -0.006189 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000766 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000008 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001520 0.013375 0.000000 0.003017 -0.000002 0.003606 33 H -0.001629 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-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 0.000004 0.000000 0.000463 -0.000000 -0.000000 5 N 0.000000 0.004525 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003631 -0.000000 0.000015 0.015578 0.000001 -0.000004 7 N 0.000000 -0.044446 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.037717 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000515 0.000510 10 C 0.000000 0.000004 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000029 0.000000 0.000000 -0.000057 0.000000 0.000000 12 C 0.000000 -0.000120 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 0.002101 -0.000000 -0.000001 -0.000330 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005648 0.000000 -0.008960 -0.009388 -0.000147 -0.000141 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 0.005502 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.366973 -0.000000 0.004303 0.000610 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005350 0.000000 -0.033348 -0.039795 0.002238 0.002493 25 C 0.000000 0.405198 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002372 -0.000000 0.376919 0.004090 -0.025081 0.000421 27 C -0.000176 0.000000 0.004091 0.379015 0.000481 -0.025428 28 C 0.000090 -0.000000 -0.029593 0.000394 0.381683 0.003406 29 C 0.000002 -0.000000 0.000459 -0.032331 0.003340 0.382352 30 C -0.000000 -0.000000 0.003049 0.003332 -0.037983 -0.038869 31 C 0.000000 0.000000 -0.000183 -0.000173 -0.004075 -0.004196 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000034 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 0.000097 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000082 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458589 -0.000000 0.001686 -0.000008 -0.000001 0.000000 44 H -0.000000 0.489250 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001686 -0.000000 0.527051 -0.000115 -0.003666 0.000013 46 H -0.000008 -0.000000 -0.000115 0.519724 0.000012 -0.003787 47 H -0.000001 0.000000 -0.003666 0.000012 0.507597 -0.000114 48 H 0.000000 0.000000 0.000013 -0.003787 -0.000114 0.509326 Mulliken charges: 1 1 S 0.282820 2 F -0.304980 3 F -0.304644 4 O -0.589970 5 N -0.275388 6 N -0.459367 7 N -0.327329 8 N -0.515182 9 N -0.519717 10 C 0.242822 11 C -0.132326 12 C -0.104494 13 C -0.007497 14 C -0.359376 15 C 0.047418 16 C 0.338185 17 C -0.151531 18 C 0.242830 19 C -0.245260 20 C -0.193846 21 C 0.261761 22 C -0.381870 23 C 0.367271 24 C 0.069089 25 C 0.202635 26 C -0.160211 27 C -0.151056 28 C -0.121357 29 C -0.116580 30 C 0.042328 31 C 0.267663 32 H 0.151448 33 H 0.188886 34 H 0.177702 35 H 0.151464 36 H 0.135290 37 H 0.139225 38 H 0.347761 39 H 0.159576 40 H 0.182784 41 H 0.167926 42 H 0.204180 43 H 0.203002 44 H 0.177886 45 H 0.158295 46 H 0.162524 47 H 0.175195 48 H 0.174016 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282820 2 F -0.304980 3 F -0.304644 4 O -0.242209 5 N -0.275388 6 N -0.459367 7 N -0.327329 8 N -0.515182 9 N -0.519717 10 C 0.242822 11 C 0.019122 12 C 0.262094 13 C -0.007497 14 C 0.066603 15 C 0.047418 16 C 0.338185 17 C 0.008045 18 C 0.242830 19 C -0.062476 20 C -0.025920 21 C 0.465941 22 C -0.178868 23 C 0.367271 24 C 0.069089 25 C 0.380520 26 C -0.001915 27 C 0.011468 28 C 0.053839 29 C 0.057435 30 C 0.042328 31 C 0.267663 Electronic spatial extent (au): = 17330.5863 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9870 Y= -3.3811 Z= 5.5136 Tot= 8.1671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.3630 YY= -189.4776 ZZ= -165.4326 XY= -5.2507 XZ= 26.3695 YZ= -6.7048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2719 YY= 12.6135 ZZ= 36.6584 XY= -5.2507 XZ= 26.3695 YZ= -6.7048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -598.4077 YYY= 10.6297 ZZZ= -36.7689 XYY= 12.4705 XXY= -156.5546 XXZ= 230.8604 XZZ= -32.3390 YZZ= 15.1887 YYZ= -34.0213 XYZ= 20.2598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25626.6248 YYYY= -2850.9106 ZZZZ= -1912.9851 XXXY= -695.5766 XXXZ= 1684.8655 YYYX= 398.6726 YYYZ= 89.2681 ZZZX= 50.5466 ZZZY= 174.5346 XXYY= -3868.6907 XXZZ= -3388.8140 YYZZ= -783.5301 XXYZ= 83.7533 YYXZ= 59.9980 ZZXY= -33.0924 N-N= 3.102814034287D+03 E-N=-1.040624887945D+04 KE= 1.781639654364D+03 We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jun 21 05:59:45 2023. Job cpu time: 2 days 8 hours 1 minutes 44.2 seconds. Elapsed time: 0 days 14 hours 1 minutes 20.2 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1